# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:48:03 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 GEW  GEW  3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide  ligand  71  43  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GEW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GEW  C10   C  CH2   0  -0.494   -6.3278  -0.1462  -0.9616
 GEW  C15   C  CR6   0   0.550   -1.4629  -1.3608  -1.2388
 GEW  C17   C  CR6   0   0.105    0.9231  -1.5233  -1.0762
 GEW  C21   C  CR5   0   0.320    2.2175  -1.0782  -0.5595
 GEW  C22   C  CR5   0   0.115    3.2241  -1.7778   0.0929
 GEW  C24   C  CR5   0   0.583    3.9177   0.2184  -0.1285
 GEW  C28   C  CR16  0  -0.245    6.0240   3.7359  -0.2562
 GEW  C01   C  CH3   0  -0.434  -10.1948   1.5014   3.4918
 GEW  C03   C  CR6   0   0.373   -8.7511   1.2123   1.6351
 GEW  C04   C  CR16  0  -0.384   -8.8911   2.5283   1.2242
 GEW  C05   C  CR16  0  -0.368   -8.2068   2.9815   0.0965
 GEW  C06   C  CR6   0   0.327   -7.3836   2.1324  -0.6262
 GEW  C08   C  CH3   0  -0.434   -6.7794   3.8392  -2.1628
 GEW  C09   C  CR6   0   0.047   -7.2367   0.7953  -0.2196
 GEW  C11   C  CH2   0  -0.605   -4.8677   0.0861  -0.5860
 GEW  C12   C  C     0   0.558   -3.9119  -0.8625  -1.2802
 GEW  C16   C  CR16  0  -0.446   -0.2530  -0.8914  -0.7119
 GEW  C18   C  CR16  0  -0.376    0.8487  -2.6088  -1.9521
 GEW  C19   C  CR16  0  -0.049   -0.3971  -2.9903  -2.4057
 GEW  C27   C  CR6   0   0.204    6.4250   2.5802   0.4226
 GEW  C29   C  CR16  0  -0.398    6.8053   4.8734  -0.2090
 GEW  C30   C  CR6   0   0.536    7.9839   4.8461   0.5216
 GEW  C32   C  CR16  0  -0.401    8.4088   3.7199   1.1989
 GEW  C33   C  CR16  0  -0.264    7.6191   2.5836   1.1408
 GEW  C36   C  CR6   0   0.012    3.2488  -3.1830   0.5032
 GEW  C37   C  CR16  0  -0.278    4.4636  -3.8694   0.5380
 GEW  C38   C  CR16  0  -0.399    4.5265  -5.1941   0.9397
 GEW  C39   C  CR6   0   0.518    3.3568  -5.8292   1.3109
 GEW  C41   C  CR16  0  -0.397    2.1367  -5.1816   1.2995
 GEW  C42   C  CR16  0  -0.293    2.0920  -3.8554   0.8990
 GEW  C43   C  CR16  0  -0.391   -7.9213   0.3613   0.9008
 GEW  F31   F  F     0  -0.306    8.7360   5.9517   0.5675
 GEW  F40   F  F     0  -0.314    3.4082  -7.1117   1.7034
 GEW  N14   N  NH1   0  -0.742   -2.6212  -0.7075  -0.8437
 GEW  N20   N  N     0  -0.423   -1.5335  -2.3887  -2.0649
 GEW  N23   N  N     0  -0.439    4.2647  -0.9563   0.3463
 GEW  N25   N  N     0  -0.285    4.6135   1.4023  -0.1346
 GEW  N26   N  N     0  -0.253    5.7136   1.3751   0.4438
 GEW  N34   N  NR5   0  -0.491    2.6820   0.1945  -0.6883
 GEW  O02   O  O2    0  -0.479   -9.3651   0.6685   2.7106
 GEW  O07   O  O2    0  -0.472   -6.6868   2.5008  -1.7261
 GEW  O13   O  O     0  -0.439   -4.2587  -1.6560  -2.1264
 GEW  H101  H  HCH2  0   0.253   -6.6067  -1.1722  -0.7166
 GEW  H102  H  HCH2  0   0.252   -6.4574  -0.0343  -2.0389
 GEW  H011  H  HCH3  0   0.257  -10.5763   0.8880   4.3046
 GEW  H012  H  HCH3  0   0.224   -9.6433   2.3446   3.9173
 GEW  H013  H  HCH3  0   0.224  -11.0413   1.8912   2.9191
 GEW  H041  H  HCR6  0   0.278   -9.5241   3.2271   1.7535
 GEW  H051  H  HCR6  0   0.279   -8.3407   4.0144  -0.1952
 GEW  H081  H  HCH3  0   0.224   -7.8006   4.1096  -2.4456
 GEW  H083  H  HCH3  0   0.224   -6.4297   4.5431  -1.4023
 GEW  H082  H  HCH3  0   0.257   -6.1403   3.9256  -3.0384
 GEW  H112  H  HCH2  0   0.287   -4.5692   1.1101  -0.8289
 GEW  H111  H  HCH2  0   0.282   -4.7401  -0.0155   0.4959
 GEW  H161  H  HCR6  0   0.283   -0.2468  -0.0630  -0.0147
 GEW  H181  H  HCR6  0   0.272    1.7372  -3.1327  -2.2749
 GEW  H191  H  HCR6  0   0.268   -0.4898  -3.8282  -3.0870
 GEW  H291  H  HCR6  0   0.290    6.5093   5.7724  -0.7334
 GEW  H321  H  HCR6  0   0.289    9.3340   3.7287   1.7591
 GEW  H331  H  HCR6  0   0.280    7.9230   1.6843   1.6602
 GEW  H371  H  HCR6  0   0.263    5.3735  -3.3638   0.2437
 GEW  H381  H  HCR6  0   0.281    5.4706  -5.7223   0.9632
 GEW  H411  H  HCR6  0   0.282    1.2364  -5.6956   1.6089
 GEW  H421  H  HCR6  0   0.262    1.1404  -3.3415   0.9185
 GEW  H431  H  HCR6  0   0.254   -7.8117  -0.6695   1.2195
 GEW  H141  H  HNH1  0   0.422   -2.4831   0.0152  -0.1534
 GEW  C35   C  CH3   0  -0.545    2.0130   1.3069  -1.3367
 GEW  H281  H  HCR6  0   0.284    5.1031   3.7422  -0.8229
 GEW  H353  H  HCH3  0   0.269    1.3875   1.8484  -0.6300
 GEW  H351  H  HCH3  0   0.284    2.7556   1.9848  -1.7435
 GEW  H352  H  HCH3  0   0.273    1.3938   0.9348  -2.1478

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 GEW  C01  O02   single    1.411  0.020  1.411
 GEW  O02  C03   single    1.353  0.020  1.353
 GEW  C03  C04   aromatic  1.386  0.020  1.386
 GEW  C03  C43   aromatic  1.397  0.020  1.397
 GEW  C04  C05   aromatic  1.395  0.020  1.395
 GEW  C43  C09   aromatic  1.383  0.020  1.383
 GEW  C05  C06   aromatic  1.386  0.020  1.386
 GEW  C09  C06   aromatic  1.405  0.020  1.405
 GEW  C09  C10   single    1.504  0.020  1.504
 GEW  C06  O07   single    1.353  0.020  1.353
 GEW  C10  C11   single    1.525  0.020  1.525
 GEW  C08  O07   single    1.411  0.020  1.411
 GEW  C11  C12   single    1.515  0.020  1.515
 GEW  C12  N14   single    1.371  0.020  1.371
 GEW  C12  O13   double    1.211  0.020  1.211
 GEW  N14  C15   single    1.387  0.020  1.387
 GEW  N20  C15   aromatic  1.321  0.020  1.321
 GEW  N20  C19   aromatic  1.330  0.020  1.330
 GEW  C15  C16   aromatic  1.401  0.020  1.401
 GEW  C19  C18   aromatic  1.380  0.020  1.380
 GEW  C16  C17   aromatic  1.384  0.020  1.384
 GEW  C41  C42   aromatic  1.386  0.020  1.386
 GEW  C41  C39   aromatic  1.381  0.020  1.381
 GEW  C18  C17   aromatic  1.397  0.020  1.397
 GEW  C17  C21   single    1.463  0.020  1.463
 GEW  C42  C36   aromatic  1.395  0.020  1.395
 GEW  F40  C39   single    1.342  0.020  1.342
 GEW  C39  C38   aromatic  1.382  0.020  1.382
 GEW  C21  C22   aromatic  1.389  0.020  1.389
 GEW  C21  N34   aromatic  1.361  0.020  1.361
 GEW  C36  C22   single    1.464  0.020  1.464
 GEW  C36  C37   aromatic  1.396  0.020  1.396
 GEW  C22  N23   aromatic  1.350  0.020  1.350
 GEW  C35  N34   single    1.451  0.020  1.451
 GEW  C38  C37   aromatic  1.386  0.020  1.386
 GEW  N34  C24   aromatic  1.357  0.020  1.357
 GEW  N23  C24   aromatic  1.314  0.020  1.314
 GEW  C24  N25   single    1.373  0.020  1.373
 GEW  N25  N26   double    1.243  0.020  1.243
 GEW  N26  C27   single    1.400  0.020  1.400
 GEW  C27  C33   aromatic  1.393  0.020  1.393
 GEW  C27  C28   aromatic  1.399  0.020  1.399
 GEW  C33  C32   aromatic  1.385  0.020  1.385
 GEW  C28  C29   aromatic  1.381  0.020  1.381
 GEW  C32  C30   aromatic  1.381  0.020  1.381
 GEW  C29  C30   aromatic  1.387  0.020  1.387
 GEW  C30  F31   single    1.338  0.020  1.338
 GEW  C10  H101  single    0.970  0.020  1.090
 GEW  C10  H102  single    0.970  0.020  1.090
 GEW  C28  H281  single    0.930  0.020  1.080
 GEW  C01  H011  single    0.970  0.020  1.090
 GEW  C01  H012  single    0.970  0.020  1.090
 GEW  C01  H013  single    0.970  0.020  1.090
 GEW  C04  H041  single    0.930  0.020  1.080
 GEW  C05  H051  single    0.930  0.020  1.080
 GEW  C08  H081  single    0.970  0.020  1.090
 GEW  C08  H083  single    0.970  0.020  1.090
 GEW  C08  H082  single    0.970  0.020  1.090
 GEW  C11  H112  single    0.970  0.020  1.090
 GEW  C11  H111  single    0.970  0.020  1.090
 GEW  C16  H161  single    0.930  0.020  1.080
 GEW  C18  H181  single    0.930  0.020  1.080
 GEW  C19  H191  single    0.930  0.020  1.080
 GEW  C29  H291  single    0.930  0.020  1.080
 GEW  C32  H321  single    0.930  0.020  1.080
 GEW  C33  H331  single    0.930  0.020  1.080
 GEW  C35  H353  single    0.970  0.020  1.090
 GEW  C35  H351  single    0.970  0.020  1.090
 GEW  C35  H352  single    0.970  0.020  1.090
 GEW  C37  H371  single    0.930  0.020  1.080
 GEW  C38  H381  single    0.930  0.020  1.080
 GEW  C41  H411  single    0.930  0.020  1.080
 GEW  C42  H421  single    0.930  0.020  1.080
 GEW  C43  H431  single    0.930  0.020  1.080
 GEW  N14  H141  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 GEW  H102  C10  H101  106.73  3.000
 GEW  H102  C10  C11   109.96  3.000
 GEW  H101  C10  C11   109.42  3.000
 GEW  H102  C10  C09   110.56  3.000
 GEW  H101  C10  C09   108.87  3.000
 GEW  C11   C10  C09   111.19  3.000
 GEW  N20   C15  N14   120.00  3.000
 GEW  N20   C15  C16   122.85  3.000
 GEW  N14   C15  C16   117.15  3.000
 GEW  C18   C17  C16   118.34  3.000
 GEW  C18   C17  C21   120.33  3.000
 GEW  C16   C17  C21   121.33  3.000
 GEW  N34   C21  C22   105.56  3.000
 GEW  N34   C21  C17   123.58  3.000
 GEW  C22   C21  C17   130.84  3.000
 GEW  N23   C22  C36   121.24  3.000
 GEW  N23   C22  C21   109.90  3.000
 GEW  C36   C22  C21   128.86  3.000
 GEW  N34   C24  N25   118.35  3.000
 GEW  N25   C24  N23   129.69  3.000
 GEW  N34   C24  N23   111.96  3.000
 GEW  H281  C28  C29   119.67  3.000
 GEW  H281  C28  C27   120.21  3.000
 GEW  C29   C28  C27   120.12  3.000
 GEW  H013  C01  H012  108.61  3.000
 GEW  H013  C01  H011  108.71  3.000
 GEW  H012  C01  H011  108.72  3.000
 GEW  H013  C01  O02   112.05  3.000
 GEW  H012  C01  O02   111.96  3.000
 GEW  H011  C01  O02   106.68  3.000
 GEW  O02   C03  C43   116.27  3.000
 GEW  C43   C03  C04   118.86  3.000
 GEW  O02   C03  C04   124.87  3.000
 GEW  H041  C04  C05   118.22  3.000
 GEW  H041  C04  C03   121.86  3.000
 GEW  C05   C04  C03   119.92  3.000
 GEW  H051  C05  C06   121.19  3.000
 GEW  H051  C05  C04   117.88  3.000
 GEW  C06   C05  C04   120.92  3.000
 GEW  O07   C06  C09   116.13  3.000
 GEW  O07   C06  C05   124.26  3.000
 GEW  C09   C06  C05   119.61  3.000
 GEW  H082  C08  H083  108.72  3.000
 GEW  H082  C08  H081  108.72  3.000
 GEW  H083  C08  H081  108.62  3.000
 GEW  H082  C08  O07   106.62  3.000
 GEW  H083  C08  O07   111.98  3.000
 GEW  H081  C08  O07   112.08  3.000
 GEW  C43   C09  C06   118.77  3.000
 GEW  C06   C09  C10   121.06  3.000
 GEW  C43   C09  C10   120.15  3.000
 GEW  H111  C11  H112  105.94  3.000
 GEW  H111  C11  C12   108.75  3.000
 GEW  H112  C11  C12   108.19  3.000
 GEW  H111  C11  C10   109.94  3.000
 GEW  H112  C11  C10   110.42  3.000
 GEW  C12   C11  C10   113.31  3.000
 GEW  O13   C12  N14   124.48  3.000
 GEW  O13   C12  C11   123.36  3.000
 GEW  N14   C12  C11   112.16  3.000
 GEW  H161  C16  C17   120.93  3.000
 GEW  H161  C16  C15   120.24  3.000
 GEW  C17   C16  C15   118.82  3.000
 GEW  H181  C18  C19   120.67  3.000
 GEW  H181  C18  C17   121.35  3.000
 GEW  C19   C18  C17   117.98  3.000
 GEW  H191  C19  N20   115.95  3.000
 GEW  H191  C19  C18   119.85  3.000
 GEW  N20   C19  C18   124.20  3.000
 GEW  N26   C27  C33   115.45  3.000
 GEW  C33   C27  C28   119.58  3.000
 GEW  N26   C27  C28   124.96  3.000
 GEW  H291  C29  C30   120.27  3.000
 GEW  H291  C29  C28   120.87  3.000
 GEW  C30   C29  C28   118.86  3.000
 GEW  F31   C30  C32   118.95  3.000
 GEW  F31   C30  C29   118.65  3.000
 GEW  C32   C30  C29   122.39  3.000
 GEW  H321  C32  C33   121.08  3.000
 GEW  H321  C32  C30   120.69  3.000
 GEW  C33   C32  C30   118.23  3.000
 GEW  H331  C33  C32   120.10  3.000
 GEW  H331  C33  C27   119.08  3.000
 GEW  C32   C33  C27   120.81  3.000
 GEW  C42   C36  C37   118.53  3.000
 GEW  C37   C36  C22   119.58  3.000
 GEW  C42   C36  C22   121.87  3.000
 GEW  H371  C37  C38   119.17  3.000
 GEW  H371  C37  C36   119.71  3.000
 GEW  C38   C37  C36   121.12  3.000
 GEW  H381  C38  C39   120.55  3.000
 GEW  H381  C38  C37   120.84  3.000
 GEW  C39   C38  C37   118.61  3.000
 GEW  F40   C39  C41   118.96  3.000
 GEW  F40   C39  C38   119.03  3.000
 GEW  C41   C39  C38   122.00  3.000
 GEW  H411  C41  C42   120.69  3.000
 GEW  H411  C41  C39   120.65  3.000
 GEW  C42   C41  C39   118.65  3.000
 GEW  H421  C42  C41   118.54  3.000
 GEW  H421  C42  C36   120.36  3.000
 GEW  C41   C42  C36   121.08  3.000
 GEW  H431  C43  C09   119.11  3.000
 GEW  H431  C43  C03   118.98  3.000
 GEW  C09   C43  C03   121.91  3.000
 GEW  H141  N14  C12   115.32  3.000
 GEW  H141  N14  C15   114.70  3.000
 GEW  C12   N14  C15   129.94  3.000
 GEW  C19   N20  C15   117.81  3.000
 GEW  C24   N23  C22   105.83  3.000
 GEW  N26   N25  C24   115.30  3.000
 GEW  N25   N26  C27   115.08  3.000
 GEW  C35   N34  C24   126.21  3.000
 GEW  C24   N34  C21   106.75  3.000
 GEW  C35   N34  C21   127.01  3.000
 GEW  C03   O02  C01   118.01  3.000
 GEW  C08   O07  C06   118.43  3.000
 GEW  H352  C35  H351  108.92  3.000
 GEW  H352  C35  H353  109.14  3.000
 GEW  H351  C35  H353  109.03  3.000
 GEW  H352  C35  N34   109.50  3.000
 GEW  H351  C35  N34   109.34  3.000
 GEW  H353  C35  N34   110.88  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 GEW  CONST_01  C18   C19  N20  C15     0.00   0.0  0
 GEW  CONST_02  C18   C17  C16  C15     0.00   0.0  0
 GEW  CONST_03  C21   C17  C16  C15   180.00   0.0  0
 GEW  CONST_04  N20   C15  C16  C17     0.00   0.0  0
 GEW  CONST_05  N20   C19  C18  C17     0.00   0.0  0
 GEW  CONST_06  C36   C22  C21  C17     0.00   0.0  0
 GEW  CONST_07  N23   C22  C21  C17   180.00   0.0  0
 GEW  CONST_08  C24   N34  C21  C17   180.00   0.0  0
 GEW  CONST_09  C19   C18  C17  C21   180.00   0.0  0
 GEW  CONST_12  C24   N23  C22  C21     0.00   0.0  0
 GEW  CONST_13  N23   C24  N34  C21     0.00   0.0  0
 GEW  CONST_16  C24   N34  C21  C22     0.00   0.0  0
 GEW  CONST_17  C41   C42  C36  C22   180.00   0.0  0
 GEW  CONST_18  C38   C37  C36  C22   180.00   0.0  0
 GEW  CONST_19  N34   C24  N23  C22     0.00   0.0  0
 GEW  CONST_20  C36   C22  N23  C24   180.00   0.0  0
 GEW  CONST_21  C32   C33  C27  C28     0.00   0.0  0
 GEW  CONST_22  C32   C30  C29  C28     0.00   0.0  0
 GEW  CONST_23  C06   C05  C04  C03     0.00   0.0  0
 GEW  CONST_24  C06   C09  C43  C03     0.00   0.0  0
 GEW  CONST_25  C09   C43  C03  C04     0.00   0.0  0
 GEW  CONST_26  C09   C06  C05  C04     0.00   0.0  0
 GEW  CONST_27  C43   C03  C04  C05     0.00   0.0  0
 GEW  CONST_28  C43   C09  C06  C05     0.00   0.0  0
 GEW  CONST_29  C19   N20  C15  C16     0.00   0.0  0
 GEW  CONST_30  C19   C18  C17  C16     0.00   0.0  0
 GEW  CONST_33  C30   C32  C33  C27     0.00   0.0  0
 GEW  CONST_34  C30   C29  C28  C27     0.00   0.0  0
 GEW  CONST_35  C33   C27  C28  C29     0.00   0.0  0
 GEW  CONST_36  C33   C32  C30  C29     0.00   0.0  0
 GEW  CONST_37  C39   C41  C42  C36     0.00   0.0  0
 GEW  CONST_38  N34   C21  C22  C36   180.00   0.0  0
 GEW  CONST_39  C39   C38  C37  C36     0.00   0.0  0
 GEW  CONST_40  C41   C42  C36  C37     0.00   0.0  0
 GEW  CONST_42  C41   C39  C38  C37     0.00   0.0  0
 GEW  CONST_43  C42   C41  C39  C38     0.00   0.0  0
 GEW  CONST_44  C42   C36  C37  C38     0.00   0.0  0
 GEW  CONST_46  N34   C21  C22  N23     0.00   0.0  0
 GEW  CONST_47  C03   C43  C09  C10   180.00   0.0  0
 GEW  CONST_48  C05   C06  C09  C10   180.00   0.0  0
 GEW  CONST_49  N14   C15  C16  C17   180.00   0.0  0
 GEW  CONST_50  C35   N34  C21  C17     0.00   0.0  0
 GEW  CONST_51  N25   C24  N34  C21   180.00   0.0  0
 GEW  CONST_52  C35   N34  C21  C22   180.00   0.0  0
 GEW  CONST_53  N25   C24  N23  C22   180.00   0.0  0
 GEW  CONST_54  F31   C30  C29  C28   180.00   0.0  0
 GEW  CONST_55  O07   C06  C05  C04   180.00   0.0  0
 GEW  CONST_56  O02   C03  C04  C05   180.00   0.0  0
 GEW  CONST_57  O02   C03  C43  C09   180.00   0.0  0
 GEW  CONST_58  N14   C15  N20  C19   180.00   0.0  0
 GEW  CONST_59  N26   C27  C28  C29   180.00   0.0  0
 GEW  CONST_60  N26   C27  C33  C32   180.00   0.0  0
 GEW  CONST_61  F31   C30  C32  C33   180.00   0.0  0
 GEW  CONST_62  N23   C24  N34  C35   180.00   0.0  0
 GEW  CONST_63  F40   C39  C38  C37   180.00   0.0  0
 GEW  CONST_64  F40   C39  C41  C42   180.00   0.0  0
 GEW  CONST_65  O07   C06  C09  C43   180.00   0.0  0
 GEW  CONST_66  H191  C19  N20  C15   180.00   0.0  0
 GEW  CONST_67  H161  C16  C17  C21     0.00   0.0  0
 GEW  CONST_68  H181  C18  C17  C21     0.00   0.0  0
 GEW  CONST_69  H421  C42  C36  C22     0.00   0.0  0
 GEW  CONST_70  H371  C37  C36  C22     0.00   0.0  0
 GEW  CONST_71  H331  C33  C27  C28   180.00   0.0  0
 GEW  CONST_72  H051  C05  C04  C03   180.00   0.0  0
 GEW  CONST_73  H431  C43  C03  C04   180.00   0.0  0
 GEW  CONST_74  H041  C04  C05  C06   180.00   0.0  0
 GEW  CONST_75  H321  C32  C33  C27   180.00   0.0  0
 GEW  CONST_76  H291  C29  C28  C27   180.00   0.0  0
 GEW  CONST_77  H281  C28  C29  C30   180.00   0.0  0
 GEW  CONST_78  H411  C41  C42  C36   180.00   0.0  0
 GEW  CONST_79  H381  C38  C37  C36   180.00   0.0  0
 GEW  CONST_80  N25   N26  C27  C28     0.00   0.0  0
 GEW  CONST_81  N25   N26  C27  C33   180.00   0.0  0
 GEW  CONST_82  N26   N25  C24  N23     0.00   0.0  0
 GEW  CONST_83  N34   C24  N25  N26   180.00   0.0  0
 GEW  CONST_84  N20   C15  N14  C12     0.00   0.0  0
 GEW  CONST_85  C16   C15  N14  C12   180.00   0.0  0
 GEW  CONST_86  H141  N14  C15  C16     0.00   0.0  0
 GEW  CONST_87  C11   C12  N14  C15   180.00   0.0  0
 GEW  CONST_88  O13   C12  N14  C15     0.00   0.0  0
 GEW  Var_01    C04   C03  O02  C01    -1.12  30.0  2
 GEW  Var_02    C11   C10  C09  C06    78.44  30.0  2
 GEW  Var_03    C09   C06  O07  C08  -178.84  30.0  2
 GEW  Var_04    H353  C35  N34  C21    89.48  30.0  2
 GEW  Var_05    C12   C11  C10  C09   178.51  30.0  3
 GEW  Var_06    H011  C01  O02  C03  -179.17  30.0  3
 GEW  Var_07    H081  C08  O07  C06   -62.03  30.0  3
 GEW  Var_08    N14   C12  C11  C10  -174.96  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GEW  plan-1  C17   0.020
 GEW  plan-1  C21   0.020
 GEW  plan-1  C22   0.020
 GEW  plan-1  C24   0.020
 GEW  plan-1  C27   0.020
 GEW  plan-1  C36   0.020
 GEW  plan-1  N23   0.020
 GEW  plan-1  N25   0.020
 GEW  plan-1  N26   0.020
 GEW  plan-1  N34   0.020
 GEW  plan-1  C35   0.020
 GEW  plan-2  C10   0.020
 GEW  plan-2  C03   0.020
 GEW  plan-2  C04   0.020
 GEW  plan-2  C05   0.020
 GEW  plan-2  C06   0.020
 GEW  plan-2  C09   0.020
 GEW  plan-2  C43   0.020
 GEW  plan-2  O02   0.020
 GEW  plan-2  O07   0.020
 GEW  plan-2  H041  0.020
 GEW  plan-2  H051  0.020
 GEW  plan-2  H431  0.020
 GEW  plan-3  C28   0.020
 GEW  plan-3  C27   0.020
 GEW  plan-3  C29   0.020
 GEW  plan-3  C30   0.020
 GEW  plan-3  C32   0.020
 GEW  plan-3  C33   0.020
 GEW  plan-3  F31   0.020
 GEW  plan-3  N25   0.020
 GEW  plan-3  N26   0.020
 GEW  plan-3  H291  0.020
 GEW  plan-3  H321  0.020
 GEW  plan-3  H331  0.020
 GEW  plan-3  H281  0.020
 GEW  plan-4  C22   0.020
 GEW  plan-4  C36   0.020
 GEW  plan-4  C37   0.020
 GEW  plan-4  C38   0.020
 GEW  plan-4  C39   0.020
 GEW  plan-4  C41   0.020
 GEW  plan-4  C42   0.020
 GEW  plan-4  F40   0.020
 GEW  plan-4  H371  0.020
 GEW  plan-4  H381  0.020
 GEW  plan-4  H411  0.020
 GEW  plan-4  H421  0.020
 GEW  plan-5  C15   0.020
 GEW  plan-5  C17   0.020
 GEW  plan-5  C21   0.020
 GEW  plan-5  C16   0.020
 GEW  plan-5  C18   0.020
 GEW  plan-5  C19   0.020
 GEW  plan-5  N14   0.020
 GEW  plan-5  N20   0.020
 GEW  plan-5  H161  0.020
 GEW  plan-5  H181  0.020
 GEW  plan-5  H191  0.020
 GEW  plan-6  C15   0.020
 GEW  plan-6  C11   0.020
 GEW  plan-6  C12   0.020
 GEW  plan-6  N14   0.020
 GEW  plan-6  O13   0.020
 GEW  plan-6  H141  0.020

