# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 22:23:10 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4
#
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
 CX1  CX1  N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine  ligand  79  45  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CX1
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
 CX1  C40   C  CR16   0  -0.317  -0.3246  -2.8189   0.5491
 CX1  C41   C  CR16   0  -0.333   0.8838  -3.2237   0.0040
 CX1  C42   C  CR6    0   0.338   0.9194  -4.2459  -0.9390
 CX1  O47   O  OH1    0  -0.635   2.1240  -4.6010  -1.4389
 CX1  C43   C  CR16   0  -0.367  -0.2699  -4.8585  -1.3223
 CX1  C44   C  CR16   0  -0.299  -1.4702  -4.4454  -0.7603
 CX1  C39   C  CR6    0   0.142  -1.5263  -3.4220   0.1822
 CX1  C24   C  CH2    0  -0.553  -2.8466  -2.9788   0.7475
 CX1  C23   C  CH1    0  -0.205  -3.5297  -1.8944  -0.0925
 CX1  C25   C  C      0   0.419  -4.9905  -1.6340   0.3807
 CX1  O26   O  OC    -1  -0.611  -5.7124  -2.6484   0.4422
 CX1  O27   O  O      0  -0.580  -5.3121  -0.4627   0.6402
 CX1  N22   N  NH1    0  -0.631  -2.7396  -0.6904  -0.0747
 CX1  C20   C  C      0   0.600  -2.8029   0.2401  -1.0312
 CX1  O21   O  O      0  -0.502  -3.2785   0.0690  -2.1464
 CX1  C18   C  CH1    0  -0.305  -2.2340   1.5854  -0.5925
 CX1  C19   C  CH2    0  -0.535  -3.3897   2.5579  -0.2999
 CX1  C33   C  CR6    0   0.123  -2.9123   3.7520   0.4766
 CX1  C34   C  CR16   0  -0.300  -2.4682   4.9066  -0.1627
 CX1  C35   C  CR16   0  -0.241  -1.9621   5.9732   0.5692
 CX1  C36   C  CR16   0  -0.269  -1.8938   5.9003   1.9540
 CX1  C37   C  CR16   0  -0.238  -2.3404   4.7562   2.6029
 CX1  C38   C  CR16   0  -0.288  -2.8462   3.6942   1.8680
 CX1  N16   N  NT     0  -0.441  -1.2506   2.1024  -1.5275
 CX1  C17   C  CH3    0  -0.542  -1.6784   2.6450  -2.8078
 CX1  C14   C  C      0   0.561   0.0788   2.0071  -1.3273
 CX1  O15   O  O      0  -0.495   0.8772   2.4401  -2.1485
 CX1  C12   C  CH1    0  -0.180   0.5901   1.3312  -0.0482
 CX1  C13   C  CH2    0  -0.563   0.3858   2.2376   1.1937
 CX1  C28   C  CR5    0   0.247  -0.0510   1.4899   2.4099
 CX1  C29   C  CR15   0  -0.150   0.4143   1.6056   3.6870
 CX1  N30   N  NR15   0  -0.567  -0.3333   0.7372   4.4320
 CX1  C31   C  CR15   0   0.113  -1.2052   0.1371   3.6062
 CX1  N32   N  N      0  -0.497  -1.0657   0.5693   2.3765
 CX1  N10   N  NH1    0  -0.677   1.9713   0.9998  -0.2892
 CX1  C9    C  C      0   0.766   2.6338   0.0924   0.4435
 CX1  O11   O  O      0  -0.503   2.1991  -0.4665   1.4291
 CX1  O8    O  O2     0  -0.483   3.8545  -0.1254  -0.0679
 CX1  C7    C  CH2    0  -0.253   4.6892  -1.0803   0.5946
 CX1  C5    C  CR6    0   0.081   5.7443  -1.4949  -0.3852
 CX1  C6    C  CR16   0  -0.292   6.9928  -0.8822  -0.3892
 CX1  C1    C  CR16   0  -0.243   7.9582  -1.2535  -1.3163
 CX1  C2    C  CR16   0  -0.261   7.6786  -2.2412  -2.2508
 CX1  C3    C  CR16   0  -0.244   6.4329  -2.8577  -2.2541
 CX1  C4    C  CR16   0  -0.291   5.4715  -2.4854  -1.3258
 CX1  H40   H  HCR6   0   0.248  -0.3202  -2.0150   1.2763
 CX1  H41   H  HCR6   0   0.258   1.8039  -2.7498   0.3173
 CX1  HO47  H  HOH1   0   0.471   2.0247  -5.3156  -2.0773
 CX1  H43   H  HCR6   0   0.265  -0.2639  -5.6603  -2.0523
 CX1  H44   H  HCR6   0   0.247  -2.3847  -4.9415  -1.0658
 CX1  H24   H  HCH2   0   0.257  -3.5277  -3.8271   0.8077
 CX1  H24A  H  HCH2   0   0.238  -2.7163  -2.6140   1.7726
 CX1  H23   H  HCH1   0   0.250  -3.5818  -2.2510  -1.1253
 CX1  HN22  H  HNH1   0   0.405  -2.3712  -0.3899   0.8230
 CX1  H18   H  HCH1   0   0.321  -1.7442   1.4380   0.3642
 CX1  H19   H  HCH2   0   0.261  -3.8957   2.8629  -1.2171
 CX1  H19A  H  HCH2   0   0.282  -4.1240   1.9985   0.2848
 CX1  H34   H  HCR6   0   0.246  -2.5199   4.9811  -1.2426
 CX1  H35   H  HCR6   0   0.253  -1.6197   6.8628   0.0562
 CX1  H36   H  HCR6   0   0.253  -1.4983   6.7318   2.5230
 CX1  H37   H  HCR6   0   0.251  -2.2934   4.6892   3.6822
 CX1  H38   H  HCR6   0   0.243  -3.1806   2.7990   2.3792
 CX1  H17   H  HCH3   0   0.243  -1.3941   3.6919  -2.9123
 CX1  H17A  H  HCH3   0   0.253  -1.2408   2.0877  -3.6351
 CX1  H17B  H  HCH3   0   0.254  -2.7556   2.5718  -2.8943
 CX1  H12   H  HCH1   0   0.290   0.0413   0.3975   0.1055
 CX1  H13   H  HCH2   0   0.278   1.3182   2.7650   1.3975
 CX1  H13A  H  HCH2   0   0.280  -0.3511   3.0156   0.9748
 CX1  H29   H  HCR5   0   0.281   1.1968   2.2085   4.1153
 CX1  H31   H  HCR5   0   0.278  -1.9169  -0.5995   3.9446
 CX1  HN10  H  HNH1   0   0.399   2.4136   1.4291  -1.0890
 CX1  H7    H  HCH2   0   0.250   5.1330  -0.6287   1.4851
 CX1  H7A   H  HCH2   0   0.251   4.1055  -1.9454   0.9138
 CX1  H6    H  HCR6   0   0.256   7.2140  -0.1126   0.3411
 CX1  H1    H  HCR6   0   0.258   8.9278  -0.7727  -1.3073
 CX1  H2    H  HCR6   0   0.259   8.4305  -2.5344  -2.9720
 CX1  H3    H  HCR6   0   0.258   6.2142  -3.6316  -2.9785
 CX1  H4    H  HCR6   0   0.248   4.5043  -2.9763  -1.3281
 CX1  HN30  H  HNR5   0   0.420  -0.2423   0.5700   5.4211

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
 CX1  C40  C41   aromatic  1.386  0.020  1.386
 CX1  C40  C39   aromatic  1.394  0.020  1.394
 CX1  C40  H40   single    0.930  0.020  1.080
 CX1  C41  C42   aromatic  1.391  0.020  1.391
 CX1  C41  H41   single    0.930  0.020  1.080
 CX1  C42  O47   single    1.352  0.020  1.352
 CX1  C42  C43   aromatic  1.392  0.020  1.392
 CX1  O47  HO47  single    0.850  0.020  0.980
 CX1  C44  C43   aromatic  1.388  0.020  1.388
 CX1  C43  H43   single    0.930  0.020  1.080
 CX1  C39  C44   aromatic  1.392  0.020  1.392
 CX1  C44  H44   single    0.930  0.020  1.080
 CX1  C24  C39   single    1.503  0.020  1.503
 CX1  C23  C24   single    1.532  0.020  1.532
 CX1  C24  H24   single    0.970  0.020  1.090
 CX1  C24  H24A  single    0.970  0.020  1.090
 CX1  N22  C23   single    1.440  0.020  1.440
 CX1  C25  C23   single    1.557  0.020  1.557
 CX1  C23  H23   single    0.970  0.020  1.090
 CX1  O27  C25   deloc     1.242  0.020  1.242
 CX1  C25  O26   deloc     1.247  0.020  1.247
 CX1  C20  N22   single    1.336  0.020  1.336
 CX1  N22  HN22  single    0.890  0.020  1.040
 CX1  C18  C20   single    1.525  0.020  1.525
 CX1  C20  O21   double    1.224  0.020  1.224
 CX1  C19  C18   single    1.539  0.020  1.539
 CX1  C18  N16   single    1.452  0.020  1.452
 CX1  C18  H18   single    0.970  0.020  1.090
 CX1  C33  C19   single    1.502  0.020  1.502
 CX1  C19  H19   single    0.970  0.020  1.090
 CX1  C19  H19A  single    0.970  0.020  1.090
 CX1  C34  C33   aromatic  1.392  0.020  1.392
 CX1  C38  C33   aromatic  1.394  0.020  1.394
 CX1  C35  C34   aromatic  1.389  0.020  1.389
 CX1  C34  H34   single    0.930  0.020  1.080
 CX1  C36  C35   aromatic  1.388  0.020  1.388
 CX1  C35  H35   single    0.930  0.020  1.080
 CX1  C36  C37   aromatic  1.389  0.020  1.389
 CX1  C36  H36   single    0.930  0.020  1.080
 CX1  C37  C38   aromatic  1.387  0.020  1.387
 CX1  C37  H37   single    0.930  0.020  1.080
 CX1  C38  H38   single    0.930  0.020  1.080
 CX1  N16  C17   single    1.455  0.020  1.455
 CX1  N16  C14   single    1.348  0.020  1.348
 CX1  C17  H17   single    0.970  0.020  1.090
 CX1  C17  H17A  single    0.970  0.020  1.090
 CX1  C17  H17B  single    0.970  0.020  1.090
 CX1  O15  C14   double    1.224  0.020  1.224
 CX1  C14  C12   single    1.534  0.020  1.534
 CX1  N10  C12   single    1.441  0.020  1.441
 CX1  C12  C13   single    1.551  0.020  1.551
 CX1  C12  H12   single    0.970  0.020  1.090
 CX1  C13  C28   single    1.493  0.020  1.493
 CX1  C13  H13   single    0.970  0.020  1.090
 CX1  C13  H13A  single    0.970  0.020  1.090
 CX1  N32  C28   aromatic  1.371  0.020  1.371
 CX1  C28  C29   aromatic  1.364  0.020  1.364
 CX1  C29  N30   aromatic  1.367  0.020  1.367
 CX1  C29  H29   single    0.930  0.020  1.080
 CX1  C31  N30   aromatic  1.342  0.020  1.342
 CX1  N32  C31   aromatic  1.311  0.020  1.311
 CX1  C31  H31   single    0.930  0.020  1.080
 CX1  C9   N10   single    1.341  0.020  1.341
 CX1  N10  HN10  single    0.860  0.020  1.020
 CX1  O8   C9    single    1.341  0.020  1.341
 CX1  C9   O11   double    1.214  0.020  1.214
 CX1  C7   O8    single    1.431  0.020  1.431
 CX1  C5   C7    single    1.498  0.020  1.498
 CX1  C7   H7    single    0.970  0.020  1.090
 CX1  C7   H7A   single    0.970  0.020  1.090
 CX1  C4   C5    aromatic  1.393  0.020  1.393
 CX1  C5   C6    aromatic  1.391  0.020  1.391
 CX1  C1   C6    aromatic  1.389  0.020  1.389
 CX1  C6   H6    single    0.930  0.020  1.080
 CX1  C2   C1    aromatic  1.388  0.020  1.388
 CX1  C1   H1    single    0.930  0.020  1.080
 CX1  C3   C2    aromatic  1.390  0.020  1.390
 CX1  C2   H2    single    0.930  0.020  1.080
 CX1  C3   C4    aromatic  1.387  0.020  1.387
 CX1  C3   H3    single    0.930  0.020  1.080
 CX1  C4   H4    single    0.930  0.020  1.080
 CX1  N30  HN30  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
 CX1  H40   C40  C39   120.07  3.000
 CX1  H40   C40  C41   118.48  3.000
 CX1  C39   C40  C41   121.45  3.000
 CX1  H41   C41  C42   119.77  3.000
 CX1  H41   C41  C40   120.00  3.000
 CX1  C42   C41  C40   120.23  3.000
 CX1  C43   C42  O47   122.96  3.000
 CX1  C43   C42  C41   119.23  3.000
 CX1  O47   C42  C41   117.81  3.000
 CX1  HO47  O47  C42   110.37  3.000
 CX1  H43   C43  C44   119.83  3.000
 CX1  H43   C43  C42   120.41  3.000
 CX1  C44   C43  C42   119.76  3.000
 CX1  H44   C44  C39   119.54  3.000
 CX1  H44   C44  C43   118.62  3.000
 CX1  C39   C44  C43   121.84  3.000
 CX1  C24   C39  C44   120.44  3.000
 CX1  C24   C39  C40   122.06  3.000
 CX1  C44   C39  C40   117.48  3.000
 CX1  H24A  C24  H24   106.37  3.000
 CX1  H24A  C24  C23   109.28  3.000
 CX1  H24   C24  C23   107.61  3.000
 CX1  H24A  C24  C39   110.22  3.000
 CX1  H24   C24  C39   109.90  3.000
 CX1  C23   C24  C39   113.21  3.000
 CX1  H23   C23  N22   108.08  3.000
 CX1  H23   C23  C25   107.26  3.000
 CX1  N22   C23  C25   111.78  3.000
 CX1  H23   C23  C24   107.95  3.000
 CX1  C25   C23  C24   111.71  3.000
 CX1  N22   C23  C24   109.89  3.000
 CX1  O27   C25  O26   127.38  3.000
 CX1  O26   C25  C23   114.97  3.000
 CX1  O27   C25  C23   117.65  3.000
 CX1  HN22  N22  C20   116.35  3.000
 CX1  HN22  N22  C23   117.21  3.000
 CX1  C20   N22  C23   123.19  3.000
 CX1  C18   C20  O21   122.01  3.000
 CX1  O21   C20  N22   124.98  3.000
 CX1  C18   C20  N22   113.00  3.000
 CX1  H18   C18  N16   108.09  3.000
 CX1  H18   C18  C19   104.91  3.000
 CX1  N16   C18  C19   113.96  3.000
 CX1  H18   C18  C20   107.59  3.000
 CX1  N16   C18  C20   112.43  3.000
 CX1  C19   C18  C20   109.40  3.000
 CX1  H19A  C19  H19   106.34  3.000
 CX1  H19A  C19  C33   110.11  3.000
 CX1  H19   C19  C33   111.08  3.000
 CX1  H19A  C19  C18   106.44  3.000
 CX1  H19   C19  C18   111.42  3.000
 CX1  C33   C19  C18   111.23  3.000
 CX1  C38   C33  C34   118.52  3.000
 CX1  C38   C33  C19   119.87  3.000
 CX1  C34   C33  C19   121.54  3.000
 CX1  H34   C34  C35   119.31  3.000
 CX1  H34   C34  C33   119.96  3.000
 CX1  C35   C34  C33   120.73  3.000
 CX1  H35   C35  C36   120.01  3.000
 CX1  H35   C35  C34   119.78  3.000
 CX1  C36   C35  C34   120.21  3.000
 CX1  H36   C36  C37   120.31  3.000
 CX1  H36   C36  C35   120.13  3.000
 CX1  C37   C36  C35   119.56  3.000
 CX1  H37   C37  C38   119.79  3.000
 CX1  H37   C37  C36   120.19  3.000
 CX1  C38   C37  C36   120.02  3.000
 CX1  H38   C38  C37   119.67  3.000
 CX1  H38   C38  C33   119.37  3.000
 CX1  C37   C38  C33   120.95  3.000
 CX1  C14   N16  C17   116.56  3.000
 CX1  C14   N16  C18   123.18  3.000
 CX1  C17   N16  C18   120.02  3.000
 CX1  H17B  C17  H17A  107.72  3.000
 CX1  H17B  C17  H17   108.47  3.000
 CX1  H17A  C17  H17   108.30  3.000
 CX1  H17B  C17  N16   109.72  3.000
 CX1  H17A  C17  N16   111.06  3.000
 CX1  H17   C17  N16   111.46  3.000
 CX1  C12   C14  O15   119.85  3.000
 CX1  C12   C14  N16   118.92  3.000
 CX1  O15   C14  N16   121.23  3.000
 CX1  H12   C12  N10   107.95  3.000
 CX1  H12   C12  C13   108.68  3.000
 CX1  N10   C12  C13   113.24  3.000
 CX1  H12   C12  C14   109.02  3.000
 CX1  C13   C12  C14   111.48  3.000
 CX1  N10   C12  C14   106.34  3.000
 CX1  H13A  C13  H13   105.64  3.000
 CX1  H13A  C13  C28   108.79  3.000
 CX1  H13   C13  C28   109.89  3.000
 CX1  H13A  C13  C12   110.13  3.000
 CX1  H13   C13  C12   108.65  3.000
 CX1  C28   C13  C12   113.46  3.000
 CX1  N32   C28  C29   109.41  3.000
 CX1  C29   C28  C13   128.34  3.000
 CX1  N32   C28  C13   122.22  3.000
 CX1  H29   C29  N30   122.44  3.000
 CX1  H29   C29  C28   131.90  3.000
 CX1  N30   C29  C28   105.65  3.000
 CX1  HN30  N30  C31   126.05  3.000
 CX1  HN30  N30  C29   126.25  3.000
 CX1  C31   N30  C29   107.70  3.000
 CX1  H31   C31  N32   126.13  3.000
 CX1  H31   C31  N30   122.73  3.000
 CX1  N32   C31  N30   111.14  3.000
 CX1  C31   N32  C28   106.11  3.000
 CX1  HN10  N10  C9    120.26  3.000
 CX1  HN10  N10  C12   117.04  3.000
 CX1  C9    N10  C12   122.53  3.000
 CX1  O8    C9   O11   124.11  3.000
 CX1  O11   C9   N10   125.33  3.000
 CX1  O8    C9   N10   110.56  3.000
 CX1  C7    O8   C9    117.57  3.000
 CX1  H7A   C7   H7    107.84  3.000
 CX1  H7A   C7   C5    110.40  3.000
 CX1  H7    C7   C5    111.18  3.000
 CX1  H7A   C7   O8    110.64  3.000
 CX1  H7    C7   O8    109.78  3.000
 CX1  C5    C7   O8    107.02  3.000
 CX1  C4    C5   C6    119.16  3.000
 CX1  C6    C5   C7    120.80  3.000
 CX1  C4    C5   C7    120.02  3.000
 CX1  H6    C6   C1    119.85  3.000
 CX1  H6    C6   C5    119.61  3.000
 CX1  C1    C6   C5    120.53  3.000
 CX1  H1    C1   C2    120.14  3.000
 CX1  H1    C1   C6    119.89  3.000
 CX1  C2    C1   C6    119.97  3.000
 CX1  H2    C2   C3    120.06  3.000
 CX1  H2    C2   C1    120.09  3.000
 CX1  C3    C2   C1    119.85  3.000
 CX1  H3    C3   C4    119.97  3.000
 CX1  H3    C3   C2    119.99  3.000
 CX1  C4    C3   C2    120.03  3.000
 CX1  H4    C4   C3    119.68  3.000
 CX1  H4    C4   C5    119.86  3.000
 CX1  C3    C4   C5    120.46  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
 CX1  CONST_01  C43   C42  C41  C40    0.00   0.0  0
 CX1  CONST_02  C43   C44  C39  C40    0.00   0.0  0
 CX1  CONST_03  C44   C39  C40  C41    0.00   0.0  0
 CX1  CONST_04  C44   C43  C42  C41    0.00   0.0  0
 CX1  CONST_05  C39   C40  C41  C42    0.00   0.0  0
 CX1  CONST_06  C39   C44  C43  C42    0.00   0.0  0
 CX1  CONST_07  C36   C35  C34  C33    0.00   0.0  0
 CX1  CONST_08  C36   C37  C38  C33    0.00   0.0  0
 CX1  CONST_09  C37   C38  C33  C34    0.00   0.0  0
 CX1  CONST_10  C37   C36  C35  C34    0.00   0.0  0
 CX1  CONST_11  C38   C33  C34  C35    0.00   0.0  0
 CX1  CONST_12  C38   C37  C36  C35    0.00   0.0  0
 CX1  CONST_13  N30   C31  N32  C28    0.00   0.0  0
 CX1  CONST_14  C31   N30  C29  C28    0.00   0.0  0
 CX1  CONST_15  C31   N32  C28  C29    0.00   0.0  0
 CX1  CONST_16  N32   C31  N30  C29    0.00   0.0  0
 CX1  CONST_17  N32   C28  C29  N30    0.00   0.0  0
 CX1  CONST_18  C2    C3   C4   C5     0.00   0.0  0
 CX1  CONST_19  C2    C1   C6   C5     0.00   0.0  0
 CX1  CONST_20  C3    C4   C5   C6     0.00   0.0  0
 CX1  CONST_21  C3    C2   C1   C6     0.00   0.0  0
 CX1  CONST_22  C4    C5   C6   C1     0.00   0.0  0
 CX1  CONST_23  C4    C3   C2   C1     0.00   0.0  0
 CX1  CONST_24  O47   C42  C41  C40  180.00   0.0  0
 CX1  CONST_25  C24   C39  C40  C41  180.00   0.0  0
 CX1  CONST_26  C44   C43  C42  O47  180.00   0.0  0
 CX1  CONST_27  C24   C39  C44  C43  180.00   0.0  0
 CX1  CONST_28  C35   C34  C33  C19  180.00   0.0  0
 CX1  CONST_29  C37   C38  C33  C19  180.00   0.0  0
 CX1  CONST_30  C31   N32  C28  C13  180.00   0.0  0
 CX1  CONST_31  N30   C29  C28  C13  180.00   0.0  0
 CX1  CONST_32  C3    C4   C5   C7   180.00   0.0  0
 CX1  CONST_33  C1    C6   C5   C7   180.00   0.0  0
 CX1  CONST_34  H44   C44  C39  C40  180.00   0.0  0
 CX1  CONST_35  H43   C43  C42  C41  180.00   0.0  0
 CX1  CONST_36  H40   C40  C41  C42  180.00   0.0  0
 CX1  CONST_37  H41   C41  C42  C43  180.00   0.0  0
 CX1  CONST_38  H35   C35  C34  C33  180.00   0.0  0
 CX1  CONST_39  H37   C37  C38  C33  180.00   0.0  0
 CX1  CONST_40  H38   C38  C33  C34  180.00   0.0  0
 CX1  CONST_41  H36   C36  C35  C34  180.00   0.0  0
 CX1  CONST_42  H34   C34  C35  C36  180.00   0.0  0
 CX1  CONST_43  H31   C31  N32  C28  180.00   0.0  0
 CX1  CONST_44  HN30  N30  C29  C28  180.00   0.0  0
 CX1  CONST_45  H29   C29  N30  C31  180.00   0.0  0
 CX1  CONST_46  H3    C3   C4   C5   180.00   0.0  0
 CX1  CONST_47  H1    C1   C6   C5   180.00   0.0  0
 CX1  CONST_48  H4    C4   C5   C6   180.00   0.0  0
 CX1  CONST_49  H2    C2   C1   C6   180.00   0.0  0
 CX1  CONST_50  H6    C6   C1   C2   180.00   0.0  0
 CX1  CONST_53  O15   C14  N16  C18  180.00   0.0  0
 CX1  CONST_54  C12   C14  N16  C18    0.00   0.0  0
 CX1  CONST_55  O15   C14  N16  C17    0.00   0.0  0
 CX1  CONST_56  C12   C14  N16  C17  180.00   0.0  0
 CX1  CONST_57  HN22  N22  C20  O21  180.00   0.0  0
 CX1  Var_01    C23   C24  C39  C40   90.98  30.0  2
 CX1  Var_02    C34   C33  C19  C18   90.56  30.0  2
 CX1  Var_03    N32   C28  C13  C12  -47.24  30.0  2
 CX1  Var_04    C4    C5   C7   O8   -83.15  30.0  2
 CX1  Var_05    C5    C7   O8   C9   160.63  30.0  2
 CX1  Var_06    O8    C9   N10  C12  173.81  30.0  2
 CX1  Var_07    H17   C17  N16  C18  119.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CX1  chir_01  C23  C24  N22  C25  positiv
 CX1  chir_02  C18  N16  C20  C19  positiv
 CX1  chir_03  C12  N10  C13  C14  negativ

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
 CX1  plan-1  C13   0.020
 CX1  plan-1  C28   0.020
 CX1  plan-1  C29   0.020
 CX1  plan-1  N30   0.020
 CX1  plan-1  C31   0.020
 CX1  plan-1  N32   0.020
 CX1  plan-1  H29   0.020
 CX1  plan-1  H31   0.020
 CX1  plan-1  HN30  0.020
 CX1  plan-2  N10   0.020
 CX1  plan-2  C9    0.020
 CX1  plan-2  O11   0.020
 CX1  plan-2  O8    0.020
 CX1  plan-3  C40   0.020
 CX1  plan-3  C41   0.020
 CX1  plan-3  C42   0.020
 CX1  plan-3  O47   0.020
 CX1  plan-3  C43   0.020
 CX1  plan-3  C44   0.020
 CX1  plan-3  C39   0.020
 CX1  plan-3  C24   0.020
 CX1  plan-3  H40   0.020
 CX1  plan-3  H41   0.020
 CX1  plan-3  H43   0.020
 CX1  plan-3  H44   0.020
 CX1  plan-4  C19   0.020
 CX1  plan-4  C33   0.020
 CX1  plan-4  C34   0.020
 CX1  plan-4  C35   0.020
 CX1  plan-4  C36   0.020
 CX1  plan-4  C37   0.020
 CX1  plan-4  C38   0.020
 CX1  plan-4  H34   0.020
 CX1  plan-4  H35   0.020
 CX1  plan-4  H36   0.020
 CX1  plan-4  H37   0.020
 CX1  plan-4  H38   0.020
 CX1  plan-5  C7    0.020
 CX1  plan-5  C5    0.020
 CX1  plan-5  C6    0.020
 CX1  plan-5  C1    0.020
 CX1  plan-5  C2    0.020
 CX1  plan-5  C3    0.020
 CX1  plan-5  C4    0.020
 CX1  plan-5  H6    0.020
 CX1  plan-5  H1    0.020
 CX1  plan-5  H2    0.020
 CX1  plan-5  H3    0.020
 CX1  plan-5  H4    0.020
 CX1  plan-6  C23   0.020
 CX1  plan-6  N22   0.020
 CX1  plan-6  C20   0.020
 CX1  plan-6  O21   0.020
 CX1  plan-6  C18   0.020
 CX1  plan-6  HN22  0.020
 CX1  plan-7  C18   0.020
 CX1  plan-7  N16   0.020
 CX1  plan-7  C17   0.020
 CX1  plan-7  C14   0.020
 CX1  plan-7  O15   0.020
 CX1  plan-7  C12   0.020
 CX1  plan-8  C23   0.020
 CX1  plan-8  C25   0.020
 CX1  plan-8  O26   0.020
 CX1  plan-8  O27   0.020

