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‎x/data_X6E.cif

Lines changed: 5 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -20,10 +20,11 @@ _chem_comp.desc_level
2020
_chem_comp.initial_date
2121
_chem_comp.modified_date
2222
_chem_comp.source
23-
X6E X6E "2-ethyl-D-norvaline" D-peptide 24 10 . 2024-05-31 2024-05-31
23+
X6E X6E 2-ethyl-D-norvaline D-peptide 24 10 . 2024-05-31 2024-08-02
2424
;
2525
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
2626
Validated by Mogul as GRAND
27+
Removed H2 atom : 2024-08-02
2728
;
2829

2930
data_comp_X6E
@@ -48,7 +49,6 @@ _chem_comp_atom.z
4849
X6E CD1 C CH3 0 -0.660 -2.9960 2.3606 -4.1456
4950
X6E OXT O OC -1 -0.609 -3.7801 -1.0901 -1.2592
5051
X6E H H HNH2 0 0.331 -0.5322 0.2854 0.0263
51-
X6E H2 H HNH2 0 0.321 0.3090 0.4609 -1.3571
5252
X6E HB12 H HCH2 0 0.198 -2.6173 -0.3022 -3.5050
5353
X6E HB11 H HCH2 0 0.190 -1.0807 0.5295 -3.5429
5454
X6E HB21 H HCH2 0 0.205 -1.6945 -2.2490 -2.5420
@@ -80,7 +80,6 @@ _chem_comp_bond.value_dist_neutron
8080
X6E C O deloc 1.248 0.020 1.248
8181
X6E C OXT deloc 1.248 0.020 1.248
8282
X6E N H single 0.860 0.020 1.020
83-
X6E N H2 single 0.890 0.020 1.040
8483
X6E CB1 HB12 single 0.970 0.020 1.090
8584
X6E CB1 HB11 single 0.970 0.020 1.090
8685
X6E CB2 HB21 single 0.970 0.020 1.090
@@ -101,8 +100,6 @@ _chem_comp_angle.atom_id_2
101100
_chem_comp_angle.atom_id_3
102101
_chem_comp_angle.value_angle
103102
_chem_comp_angle.value_angle_esd
104-
X6E H2 N H 107.09 3.000
105-
X6E H2 N CA 109.74 3.000
106103
X6E H N CA 109.19 3.000
107104
X6E CB2 CA CB1 107.70 3.000
108105
X6E CB2 CA C 107.57 3.000
@@ -177,10 +174,9 @@ _chem_comp_tor.period
177174
X6E Var_21 HG22 CG2 CB2 CA -57.73 30.0 3
178175
X6E Var_22 HG23 CG2 CB2 CA 63.19 30.0 3
179176
X6E Var_23 H N CA C 42.12 30.0 3
180-
X6E Var_24 H2 N CA C 159.22 30.0 3
181-
X6E Var_25 HD13 CD1 CG1 CB1 179.64 30.0 3
182-
X6E Var_26 HD11 CD1 CG1 CB1 -60.25 30.0 3
183-
X6E Var_27 HD12 CD1 CG1 CB1 59.47 30.0 3
177+
X6E Var_24 HD13 CD1 CG1 CB1 179.64 30.0 3
178+
X6E Var_25 HD11 CD1 CG1 CB1 -60.25 30.0 3
179+
X6E Var_26 HD12 CD1 CG1 CB1 59.47 30.0 3
184180

185181
loop_
186182
_chem_comp_chir.comp_id

‎x/data_X7N.cif

Lines changed: 81 additions & 76 deletions
Original file line numberDiff line numberDiff line change
@@ -21,10 +21,11 @@ _chem_comp.desc_level
2121
_chem_comp.initial_date
2222
_chem_comp.modified_date
2323
_chem_comp.source
24-
X7N X7N "2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide" ligand 62 34 . 2024-04-18 2024-04-18
24+
X7N X7N 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide ligand 62 34 . 2024-04-18 2024-08-02
2525
;
2626
Directly from eLBOW using geometry from QM method B3-LYP-D3BJ / def2-TZVP with CPCM solvent model
2727
Validated by Mogul as PERFECT
28+
Added dihedrals for adding hydrogens : 2024-08-02
2829
;
2930

3031
data_comp_X7N
@@ -314,88 +315,92 @@ _chem_comp_tor.period
314315
X7N CONST_04 C7 C8 C13 C14 0.00 0.0 0
315316
X7N CONST_05 C8 C7 C6 C15 0.00 0.0 0
316317
X7N CONST_06 C8 C13 C14 C15 0.00 0.0 0
317-
X7N CONST_09 C2 N25 C18 C17 0.00 0.0 0
318-
X7N CONST_10 N25 C2 C3 C17 0.00 0.0 0
319-
X7N CONST_11 C21 C20 C19 C18 180.00 0.0 0
320-
X7N CONST_12 C23 C24 C19 C18 180.00 0.0 0
321-
X7N CONST_13 C2 C3 C17 C18 0.00 0.0 0
322-
X7N CONST_14 C3 C2 N25 C18 0.00 0.0 0
323-
X7N CONST_15 C22 C21 C20 C19 0.00 0.0 0
324-
X7N CONST_16 C22 C23 C24 C19 0.00 0.0 0
325-
X7N CONST_17 C3 C17 C18 C19 180.00 0.0 0
326-
X7N CONST_18 C2 N25 C18 C19 180.00 0.0 0
327-
X7N CONST_19 C23 C22 C21 C20 0.00 0.0 0
328-
X7N CONST_20 C23 C24 C19 C20 0.00 0.0 0
329-
X7N CONST_22 C24 C23 C22 C21 0.00 0.0 0
330-
X7N CONST_23 C24 C19 C20 C21 0.00 0.0 0
331-
X7N CONST_25 N25 C18 C17 C3 0.00 0.0 0
332-
X7N CONST_26 C18 N25 C2 C1 180.00 0.0 0
333-
X7N CONST_27 C17 C3 C2 C1 180.00 0.0 0
334-
X7N CONST_28 N5 C6 C15 C14 180.00 0.0 0
335-
X7N CONST_29 C9 C8 C13 C14 180.00 0.0 0
336-
X7N CONST_30 C26 N25 C18 C17 180.00 0.0 0
337-
X7N CONST_31 C4 C3 C17 C18 180.00 0.0 0
338-
X7N CONST_32 C26 N25 C18 C19 0.00 0.0 0
339-
X7N CONST_33 C3 C2 N25 C26 180.00 0.0 0
340-
X7N CONST_34 N25 C2 C3 C4 180.00 0.0 0
341-
X7N CONST_35 C9 C8 C7 C6 180.00 0.0 0
342-
X7N CONST_36 N5 C6 C7 C8 180.00 0.0 0
343-
X7N CONST_37 H6 C15 C14 C13 180.00 0.0 0
344-
X7N CONST_38 H27 C7 C8 C13 180.00 0.0 0
345-
X7N CONST_39 H4 C13 C14 C15 180.00 0.0 0
346-
X7N CONST_40 H8 C20 C19 C18 0.00 0.0 0
347-
X7N CONST_41 H12 C24 C19 C18 0.00 0.0 0
348-
X7N CONST_42 H9 C21 C20 C19 180.00 0.0 0
349-
X7N CONST_43 H11 C23 C24 C19 180.00 0.0 0
350-
X7N CONST_44 H7 C17 C18 C19 0.00 0.0 0
351-
X7N CONST_45 H10 C22 C21 C20 180.00 0.0 0
352-
X7N CONST_46 H5 C14 C15 C6 180.00 0.0 0
353-
X7N CONST_47 C6 N5 C4 C3 180.00 0.0 0
354-
X7N CONST_48 C4 N5 C6 C15 180.00 0.0 0
355-
X7N CONST_49 C7 C6 N5 C4 0.00 0.0 0
356-
X7N CONST_50 H29 N5 C6 C15 0.00 0.0 0
357-
X7N CONST_51 O16 C4 N5 C6 0.00 0.0 0
318+
X7N CONST_07 C2 N25 C18 C17 0.00 0.0 0
319+
X7N CONST_08 N25 C2 C3 C17 0.00 0.0 0
320+
X7N CONST_09 C21 C20 C19 C18 180.00 0.0 0
321+
X7N CONST_10 C23 C24 C19 C18 180.00 0.0 0
322+
X7N CONST_11 C2 C3 C17 C18 0.00 0.0 0
323+
X7N CONST_12 C3 C2 N25 C18 0.00 0.0 0
324+
X7N CONST_13 C22 C21 C20 C19 0.00 0.0 0
325+
X7N CONST_14 C22 C23 C24 C19 0.00 0.0 0
326+
X7N CONST_15 C3 C17 C18 C19 180.00 0.0 0
327+
X7N CONST_16 C2 N25 C18 C19 180.00 0.0 0
328+
X7N CONST_17 C23 C22 C21 C20 0.00 0.0 0
329+
X7N CONST_18 C23 C24 C19 C20 0.00 0.0 0
330+
X7N CONST_19 C24 C23 C22 C21 0.00 0.0 0
331+
X7N CONST_20 C24 C19 C20 C21 0.00 0.0 0
332+
X7N CONST_21 N25 C18 C17 C3 0.00 0.0 0
333+
X7N CONST_22 C18 N25 C2 C1 180.00 0.0 0
334+
X7N CONST_23 C17 C3 C2 C1 180.00 0.0 0
335+
X7N CONST_24 N5 C6 C15 C14 180.00 0.0 0
336+
X7N CONST_25 C9 C8 C13 C14 180.00 0.0 0
337+
X7N CONST_26 C26 N25 C18 C17 180.00 0.0 0
338+
X7N CONST_27 C4 C3 C17 C18 180.00 0.0 0
339+
X7N CONST_28 C26 N25 C18 C19 0.00 0.0 0
340+
X7N CONST_29 C3 C2 N25 C26 180.00 0.0 0
341+
X7N CONST_30 N25 C2 C3 C4 180.00 0.0 0
342+
X7N CONST_31 C9 C8 C7 C6 180.00 0.0 0
343+
X7N CONST_32 N5 C6 C7 C8 180.00 0.0 0
344+
X7N CONST_33 H6 C15 C14 C13 180.00 0.0 0
345+
X7N CONST_34 H27 C7 C8 C13 180.00 0.0 0
346+
X7N CONST_35 H4 C13 C14 C15 180.00 0.0 0
347+
X7N CONST_36 H8 C20 C19 C18 0.00 0.0 0
348+
X7N CONST_37 H12 C24 C19 C18 0.00 0.0 0
349+
X7N CONST_38 H9 C21 C20 C19 180.00 0.0 0
350+
X7N CONST_39 H11 C23 C24 C19 180.00 0.0 0
351+
X7N CONST_40 H7 C17 C18 C19 0.00 0.0 0
352+
X7N CONST_41 H10 C22 C21 C20 180.00 0.0 0
353+
X7N CONST_42 H5 C14 C15 C6 180.00 0.0 0
354+
X7N CONST_43 C6 N5 C4 C3 180.00 0.0 0
355+
X7N CONST_44 C4 N5 C6 C15 180.00 0.0 0
356+
X7N CONST_45 C7 C6 N5 C4 0.00 0.0 0
357+
X7N CONST_46 H29 N5 C6 C15 0.00 0.0 0
358+
X7N CONST_47 O16 C4 N5 C6 0.00 0.0 0
358359
X7N Var_01 C33 O32 C31 C30 66.23 30.0 1
359360
X7N Var_02 C33 C34 N29 C30 62.87 30.0 1
360361
X7N Var_03 C34 N29 C30 C31 -30.56 30.0 1
361362
X7N Var_04 C34 C33 O32 C31 -33.96 30.0 1
362363
X7N Var_05 O32 C31 C30 N29 -31.27 30.0 1
363364
X7N Var_06 O32 C33 C34 N29 -30.29 30.0 1
364365
X7N Var_07 C31 C30 N29 C28 97.68 30.0 1
365-
X7N Var_08 C33 C34 N29 C28 -65.12 30.0 1
366-
X7N Var_09 H25 C34 N29 C30 -174.44 30.0 1
367-
X7N Var_10 H26 C34 N29 C30 -58.19 30.0 1
368-
X7N Var_11 H23 C33 O32 C31 88.23 30.0 1
369-
X7N Var_12 H24 C33 O32 C31 -154.99 30.0 1
370-
X7N Var_13 H21 C31 O32 C33 -56.17 30.0 1
371-
X7N Var_14 H22 C31 O32 C33 -172.92 30.0 1
372-
X7N Var_15 H19 C30 N29 C34 -152.58 30.0 1
373-
X7N Var_16 H20 C30 N29 C34 90.34 30.0 1
374-
X7N Var_17 F10 C9 C8 C13 58.21 30.0 2
375-
X7N Var_18 F11 C9 C8 C13 178.84 30.0 2
376-
X7N Var_19 F12 C9 C8 C13 -60.46 30.0 2
377-
X7N Var_20 N5 C4 C3 C17 -20.85 30.0 2
378-
X7N Var_21 O16 C4 C3 C17 158.90 30.0 2
379-
X7N Var_22 C27 C26 N25 C18 -108.28 30.0 2
380-
X7N Var_23 C27 C26 N25 C2 76.67 30.0 2
381-
X7N Var_24 N5 C4 C3 C2 160.89 30.0 2
382-
X7N Var_25 O16 C4 C3 C2 -19.37 30.0 2
383-
X7N Var_26 C30 N29 C28 C27 165.42 30.0 1
384-
X7N Var_27 C34 N29 C28 C27 -68.99 30.0 1
385-
X7N Var_28 F10 C9 C8 C7 -121.70 30.0 2
386-
X7N Var_29 F11 C9 C8 C7 -1.07 30.0 2
387-
X7N Var_30 F12 C9 C8 C7 119.62 30.0 2
388-
X7N Var_31 H13 C26 N25 C18 129.30 30.0 2
389-
X7N Var_32 H14 C26 N25 C18 14.08 30.0 2
390-
X7N Var_33 H1 C1 C2 C3 -141.19 30.0 2
391-
X7N Var_34 H2 C1 C2 C3 -20.42 30.0 2
392-
X7N Var_35 H3 C1 C2 C3 98.57 30.0 2
393-
X7N Var_36 H17 C28 N29 C30 -70.55 30.0 3
394-
X7N Var_37 H18 C28 N29 C30 46.35 30.0 3
395-
X7N Var_38 N29 C28 C27 C26 -178.59 30.0 1
396-
X7N Var_39 N25 C26 C27 C28 175.92 30.0 3
397-
X7N Var_40 H15 C27 C26 N25 54.80 30.0 1
398-
X7N Var_41 H16 C27 C26 N25 -62.08 30.0 1
366+
X7N Var_08 C20 C19 C18 C17 -134.13 30.0 3
367+
X7N Var_09 C33 C34 N29 C28 -65.12 30.0 1
368+
X7N Var_10 C24 C19 C18 C17 43.22 30.0 3
369+
X7N Var_11 H25 C34 N29 C30 -174.44 30.0 1
370+
X7N Var_12 N25 C18 C19 C20 45.02 30.0 2
371+
X7N Var_13 H26 C34 N29 C30 -58.19 30.0 1
372+
X7N Var_14 N25 C18 C19 C24 -137.63 30.0 2
373+
X7N Var_15 H23 C33 O32 C31 88.23 30.0 1
374+
X7N Var_16 H24 C33 O32 C31 -154.99 30.0 1
375+
X7N Var_17 H21 C31 O32 C33 -56.17 30.0 1
376+
X7N Var_18 H22 C31 O32 C33 -172.92 30.0 1
377+
X7N Var_19 H19 C30 N29 C34 -152.58 30.0 1
378+
X7N Var_20 H20 C30 N29 C34 90.34 30.0 1
379+
X7N Var_21 F10 C9 C8 C13 58.21 30.0 2
380+
X7N Var_22 F11 C9 C8 C13 178.84 30.0 2
381+
X7N Var_23 F12 C9 C8 C13 -60.46 30.0 2
382+
X7N Var_24 N5 C4 C3 C17 -20.85 30.0 2
383+
X7N Var_25 O16 C4 C3 C17 158.90 30.0 2
384+
X7N Var_26 C27 C26 N25 C18 -108.28 30.0 2
385+
X7N Var_27 C27 C26 N25 C2 76.67 30.0 2
386+
X7N Var_28 N5 C4 C3 C2 160.89 30.0 2
387+
X7N Var_29 O16 C4 C3 C2 -19.37 30.0 2
388+
X7N Var_30 C30 N29 C28 C27 165.42 30.0 1
389+
X7N Var_31 C34 N29 C28 C27 -68.99 30.0 1
390+
X7N Var_32 F10 C9 C8 C7 -121.70 30.0 2
391+
X7N Var_33 F11 C9 C8 C7 -1.07 30.0 2
392+
X7N Var_34 F12 C9 C8 C7 119.62 30.0 2
393+
X7N Var_35 H13 C26 N25 C18 129.30 30.0 2
394+
X7N Var_36 H14 C26 N25 C18 14.08 30.0 2
395+
X7N Var_37 H1 C1 C2 C3 -141.19 30.0 2
396+
X7N Var_38 H2 C1 C2 C3 -20.42 30.0 2
397+
X7N Var_39 H3 C1 C2 C3 98.57 30.0 2
398+
X7N Var_40 H17 C28 N29 C30 -70.55 30.0 3
399+
X7N Var_41 H18 C28 N29 C30 46.35 30.0 3
400+
X7N Var_42 N29 C28 C27 C26 -178.59 30.0 1
401+
X7N Var_43 N25 C26 C27 C28 175.92 30.0 3
402+
X7N Var_44 H15 C27 C26 N25 54.80 30.0 1
403+
X7N Var_45 H16 C27 C26 N25 -62.08 30.0 1
399404

400405
loop_
401406
_chem_comp_plane_atom.comp_id

‎x/data_X8K.cif

Lines changed: 74 additions & 65 deletions
Original file line numberDiff line numberDiff line change
@@ -20,10 +20,11 @@ _chem_comp.desc_level
2020
_chem_comp.initial_date
2121
_chem_comp.modified_date
2222
_chem_comp.source
23-
X8K X8K "4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile" ligand 51 31 . 2024-07-12 2024-07-12
23+
X8K X8K 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile ligand 51 31 . 2024-07-12 2024-08-02
2424
;
2525
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
2626
Validated by Mogul as PERFECT
27+
Added dihedrals for adding hydrogens : 2024-08-02
2728
;
2829

2930
data_comp_X8K
@@ -271,77 +272,85 @@ _chem_comp_tor.period
271272
X8K CONST_05 CAO CAL CAM CAN 180.00 0.0 0
272273
X8K CONST_06 CAJ CAI CAN CAM 0.00 0.0 0
273274
X8K CONST_07 CAJ CAK CAL CAM 0.00 0.0 0
274-
X8K CONST_10 CAO CAL CAK CAJ 180.00 0.0 0
275-
X8K CONST_13 CAQ CAP CAO CAL 180.00 0.0 0
276-
X8K CONST_14 NAV CAW CAO CAL 180.00 0.0 0
277-
X8K CONST_15 CAR CAQ CAP CAO 0.00 0.0 0
278-
X8K CONST_16 CAR NAV CAW CAO 0.00 0.0 0
279-
X8K CONST_17 CAU NAV CAW CAO 180.00 0.0 0
280-
X8K CONST_18 CAQ CAP CAO CAW 0.00 0.0 0
281-
X8K CONST_19 CAQ CAR NAV CAW 0.00 0.0 0
282-
X8K CONST_20 NAS CAR NAV CAW 180.00 0.0 0
283-
X8K CONST_21 CAX CAU NAV CAW 0.00 0.0 0
284-
X8K CONST_22 CAT CAU NAV CAW 180.00 0.0 0
285-
X8K CONST_23 CAP CAO CAW NAV 0.00 0.0 0
286-
X8K CONST_24 CAP CAQ CAR NAV 0.00 0.0 0
287-
X8K CONST_25 CAT NAS CAR NAV 0.00 0.0 0
288-
X8K CONST_28 NAS CAT CAU NAV 0.00 0.0 0
289-
X8K CONST_29 NAS CAR CAQ CAP 180.00 0.0 0
290-
X8K CONST_30 CAU NAV CAR CAQ 180.00 0.0 0
291-
X8K CONST_31 CAT NAS CAR CAQ 180.00 0.0 0
292-
X8K CONST_32 CAX CAU NAV CAR 180.00 0.0 0
293-
X8K CONST_33 CAT CAU NAV CAR 0.00 0.0 0
294-
X8K CONST_34 CAU CAT NAS CAR 0.00 0.0 0
295-
X8K CONST_35 CAU NAV CAR NAS 0.00 0.0 0
296-
X8K CONST_36 CAX CAU CAT NAS 180.00 0.0 0
297-
X8K CONST_39 CBB CBC CAX CAU 180.00 0.0 0
298-
X8K CONST_40 CAZ CAY CAX CAU 180.00 0.0 0
299-
X8K CONST_41 CBA CBB CBC CAX 0.00 0.0 0
300-
X8K CONST_42 CBA CAZ CAY CAX 0.00 0.0 0
301-
X8K CONST_43 CBB CBC CAX CAY 0.00 0.0 0
302-
X8K CONST_44 CBB CBA CAZ CAY 0.00 0.0 0
303-
X8K CONST_45 CBC CAX CAY CAZ 0.00 0.0 0
304-
X8K CONST_46 CBC CBB CBA CAZ 0.00 0.0 0
305-
X8K CONST_47 CAM CAN CAI CAB 180.00 0.0 0
306-
X8K CONST_48 CAK CAJ CAI CAB 180.00 0.0 0
307-
X8K CONST_49 CBD CBA CAZ CAY 180.00 0.0 0
308-
X8K CONST_50 CBC CBB CBA CBD 180.00 0.0 0
309-
X8K CONST_51 CAI CAB NAC CAD 180.00 0.0 0
310-
X8K CONST_52 CAI CAB NAC CAH 0.00 0.0 0
311-
X8K CONST_53 H10 CAM CAN CAI 180.00 0.0 0
312-
X8K CONST_54 H12 CAK CAJ CAI 180.00 0.0 0
313-
X8K CONST_55 H11 CAJ CAI CAN 180.00 0.0 0
314-
X8K CONST_56 H9 CAN CAI CAJ 180.00 0.0 0
315-
X8K CONST_57 H14 CAP CAO CAL 0.00 0.0 0
316-
X8K CONST_58 H13 CAW CAO CAL 0.00 0.0 0
317-
X8K CONST_59 H15 CAQ CAP CAO 180.00 0.0 0
318-
X8K CONST_60 H16 CAT CAU NAV 180.00 0.0 0
319-
X8K CONST_61 H20 CBC CAX CAU 0.00 0.0 0
320-
X8K CONST_62 H17 CAY CAX CAU 0.00 0.0 0
321-
X8K CONST_63 H19 CBB CBC CAX 180.00 0.0 0
322-
X8K CONST_64 H18 CAZ CAY CAX 180.00 0.0 0
323-
X8K CONST_65 OAA CAB NAC CAD 0.00 0.0 0
324-
X8K CONST_66 OAA CAB NAC CAH 180.00 0.0 0
275+
X8K CONST_08 CAO CAL CAK CAJ 180.00 0.0 0
276+
X8K CONST_09 CAQ CAP CAO CAL 180.00 0.0 0
277+
X8K CONST_10 NAV CAW CAO CAL 180.00 0.0 0
278+
X8K CONST_11 CAR CAQ CAP CAO 0.00 0.0 0
279+
X8K CONST_12 CAR NAV CAW CAO 0.00 0.0 0
280+
X8K CONST_13 CAU NAV CAW CAO 180.00 0.0 0
281+
X8K CONST_14 CAQ CAP CAO CAW 0.00 0.0 0
282+
X8K CONST_15 CAQ CAR NAV CAW 0.00 0.0 0
283+
X8K CONST_16 NAS CAR NAV CAW 180.00 0.0 0
284+
X8K CONST_17 CAX CAU NAV CAW 0.00 0.0 0
285+
X8K CONST_18 CAT CAU NAV CAW 180.00 0.0 0
286+
X8K CONST_19 CAP CAO CAW NAV 0.00 0.0 0
287+
X8K CONST_20 CAP CAQ CAR NAV 0.00 0.0 0
288+
X8K CONST_21 CAT NAS CAR NAV 0.00 0.0 0
289+
X8K CONST_22 NAS CAT CAU NAV 0.00 0.0 0
290+
X8K CONST_23 NAS CAR CAQ CAP 180.00 0.0 0
291+
X8K CONST_24 CAU NAV CAR CAQ 180.00 0.0 0
292+
X8K CONST_25 CAT NAS CAR CAQ 180.00 0.0 0
293+
X8K CONST_26 CAX CAU NAV CAR 180.00 0.0 0
294+
X8K CONST_27 CAT CAU NAV CAR 0.00 0.0 0
295+
X8K CONST_28 CAU CAT NAS CAR 0.00 0.0 0
296+
X8K CONST_29 CAU NAV CAR NAS 0.00 0.0 0
297+
X8K CONST_30 CAX CAU CAT NAS 180.00 0.0 0
298+
X8K CONST_31 CBB CBC CAX CAU 180.00 0.0 0
299+
X8K CONST_32 CAZ CAY CAX CAU 180.00 0.0 0
300+
X8K CONST_33 CBA CBB CBC CAX 0.00 0.0 0
301+
X8K CONST_34 CBA CAZ CAY CAX 0.00 0.0 0
302+
X8K CONST_35 CBB CBC CAX CAY 0.00 0.0 0
303+
X8K CONST_36 CBB CBA CAZ CAY 0.00 0.0 0
304+
X8K CONST_37 CBC CAX CAY CAZ 0.00 0.0 0
305+
X8K CONST_38 CBC CBB CBA CAZ 0.00 0.0 0
306+
X8K CONST_39 CAM CAN CAI CAB 180.00 0.0 0
307+
X8K CONST_40 CAK CAJ CAI CAB 180.00 0.0 0
308+
X8K CONST_41 CBD CBA CAZ CAY 180.00 0.0 0
309+
X8K CONST_42 CBC CBB CBA CBD 180.00 0.0 0
310+
X8K CONST_43 CAI CAB NAC CAD 180.00 0.0 0
311+
X8K CONST_44 CAI CAB NAC CAH 0.00 0.0 0
312+
X8K CONST_45 H10 CAM CAN CAI 180.00 0.0 0
313+
X8K CONST_46 H12 CAK CAJ CAI 180.00 0.0 0
314+
X8K CONST_47 H11 CAJ CAI CAN 180.00 0.0 0
315+
X8K CONST_48 H9 CAN CAI CAJ 180.00 0.0 0
316+
X8K CONST_49 H14 CAP CAO CAL 0.00 0.0 0
317+
X8K CONST_50 H13 CAW CAO CAL 0.00 0.0 0
318+
X8K CONST_51 H15 CAQ CAP CAO 180.00 0.0 0
319+
X8K CONST_52 H16 CAT CAU NAV 180.00 0.0 0
320+
X8K CONST_53 H20 CBC CAX CAU 0.00 0.0 0
321+
X8K CONST_54 H17 CAY CAX CAU 0.00 0.0 0
322+
X8K CONST_55 H19 CBB CBC CAX 180.00 0.0 0
323+
X8K CONST_56 H18 CAZ CAY CAX 180.00 0.0 0
324+
X8K CONST_57 OAA CAB NAC CAD 0.00 0.0 0
325+
X8K CONST_58 OAA CAB NAC CAH 180.00 0.0 0
325326
X8K Var_01 CAG OAF CAE CAD -35.94 30.0 1
326327
X8K Var_02 CAG CAH NAC CAD -33.75 30.0 1
327328
X8K Var_03 CAH CAG OAF CAE -22.61 30.0 1
328329
X8K Var_04 CAH NAC CAD CAE -20.85 30.0 1
329330
X8K Var_05 NAC CAD CAE OAF 59.77 30.0 1
330331
X8K Var_06 NAC CAH CAG OAF 59.38 30.0 1
331332
X8K Var_07 CAB NAC CAD CAE 170.10 30.0 1
332-
X8K Var_08 CAB NAC CAH CAG 134.50 30.0 1
333-
X8K Var_09 CAN CAI CAB NAC 51.96 30.0 2
334-
X8K Var_10 CAJ CAI CAB NAC -133.21 30.0 2
335-
X8K Var_11 H7 CAH NAC CAD -152.56 30.0 1
336-
X8K Var_12 H8 CAH NAC CAD 88.58 30.0 1
337-
X8K Var_13 H5 CAG OAF CAE 99.59 30.0 1
338-
X8K Var_14 H6 CAG OAF CAE -143.28 30.0 1
339-
X8K Var_15 H1 CAD CAE OAF -179.98 30.0 1
340-
X8K Var_16 H2 CAD CAE OAF -62.57 30.0 1
341-
X8K Var_17 H3 CAE OAF CAG 87.26 30.0 1
342-
X8K Var_18 H4 CAE OAF CAG -156.02 30.0 1
343-
X8K Var_19 CAN CAI CAB OAA -126.37 30.0 2
344-
X8K Var_20 CAJ CAI CAB OAA 48.45 30.0 2
333+
X8K Var_08 CAP CAO CAL CAM -37.41 30.0 2
334+
X8K Var_09 CAB NAC CAH CAG 134.50 30.0 1
335+
X8K Var_10 CAW CAO CAL CAM 141.53 30.0 2
336+
X8K Var_11 CAN CAI CAB NAC 51.96 30.0 2
337+
X8K Var_12 CAP CAO CAL CAK 143.24 30.0 2
338+
X8K Var_13 CAJ CAI CAB NAC -133.21 30.0 2
339+
X8K Var_14 CAW CAO CAL CAK -37.82 30.0 2
340+
X8K Var_15 H7 CAH NAC CAD -152.56 30.0 1
341+
X8K Var_16 CBC CAX CAU NAV 41.61 30.0 2
342+
X8K Var_17 H8 CAH NAC CAD 88.58 30.0 1
343+
X8K Var_18 CAY CAX CAU NAV -140.69 30.0 2
344+
X8K Var_19 H5 CAG OAF CAE 99.59 30.0 1
345+
X8K Var_20 CBC CAX CAU CAT -135.71 30.0 2
346+
X8K Var_21 H6 CAG OAF CAE -143.28 30.0 1
347+
X8K Var_22 CAY CAX CAU CAT 42.00 30.0 2
348+
X8K Var_23 H1 CAD CAE OAF -179.98 30.0 1
349+
X8K Var_24 H2 CAD CAE OAF -62.57 30.0 1
350+
X8K Var_25 H3 CAE OAF CAG 87.26 30.0 1
351+
X8K Var_26 H4 CAE OAF CAG -156.02 30.0 1
352+
X8K Var_27 CAN CAI CAB OAA -126.37 30.0 2
353+
X8K Var_28 CAJ CAI CAB OAA 48.45 30.0 2
345354

346355
loop_
347356
_chem_comp_plane_atom.comp_id

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