# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 18:17:57 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)acetyl]-L-leucyl-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H]2CCNC(=N2)N)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
#
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
 CST  CST  N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)acetyl]-L-leucyl-L-phenylalanine  ligand  84  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_CST
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
 CST  C1    C  CR16   0  -0.298   0.6924   2.9829   0.0047
 CST  C2    C  CR16   0  -0.231   1.6081   1.9475   0.1135
 CST  C3    C  CR16   0  -0.285   2.2572   1.4702  -1.0177
 CST  C4    C  CR6    0   0.151   2.0079   2.0157  -2.2708
 CST  C5    C  CR16   0  -0.296   1.0813   3.0537  -2.3688
 CST  C6    C  CR16   0  -0.242   0.4281   3.5347  -1.2453
 CST  C7    C  CH2    0  -0.513   2.6957   1.4799  -3.4926
 CST  C8    C  CH1    0  -0.201   1.8473   0.4563  -4.2738
 CST  C9    C  C      0   0.418   2.6787  -0.0744  -5.4671
 CST  C11   C  CH1    0  -0.222  -0.0750  -2.0670  -2.1770
 CST  C12   C  CH2    0  -0.428  -0.8052  -2.9700  -3.1725
 CST  C13   C  CH1    0  -0.228  -1.1833  -4.3506  -2.6330
 CST  C14   C  CH3    0  -0.653  -1.9037  -5.1411  -3.7214
 CST  C15   C  CH3    0  -0.665   0.0293  -5.1153  -2.1141
 CST  C17   C  CH1    0  -0.215  -1.4121  -0.7522   1.1085
 CST  C18   C  CH1    0  -0.091  -2.5852   0.0021   0.4407
 CST  C19   C  CH2    0  -0.463  -3.4440   0.7227   1.4758
 CST  C20   C  CH2    0  -0.268  -4.6873   1.2787   0.8085
 CST  C21   C  C      0   0.626  -4.6137  -0.7597  -0.5041
 CST  C23   C  CH1    0  -0.177   1.4540   0.2338   4.9155
 CST  C24   C  C      0   0.406   0.4478   0.2388   6.0958
 CST  C25   C  CH2    0  -0.560   2.5786   1.2437   5.1799
 CST  C26   C  CR6    0   0.175   3.6521   1.2118   4.1295
 CST  C27   C  CR16   0  -0.325   3.6894   2.1536   3.1059
 CST  C28   C  CR16   0  -0.228   4.6590   2.0948   2.1129
 CST  C29   C  CR16   0  -0.278   5.6163   1.0905   2.1332
 CST  C30   C  CR16   0  -0.242   5.5968   0.1486   3.1553
 CST  C31   C  CR16   0  -0.313   4.6230   0.2113   4.1420
 CST  N1    N  NH1    0  -0.620   1.4165  -0.6335  -3.4349
 CST  N2    N  NH1    0  -0.647  -0.8890  -1.8591  -1.0096
 CST  N3    N  N      0  -0.537  -3.3516  -0.9439  -0.3447
 CST  N4    N  NH2    0  -0.833  -5.3158  -1.5926  -1.3416
 CST  N5    N  NH1    0  -0.657  -5.3490   0.2194   0.0815
 CST  N6    N  NH1    0  -0.673  -0.7547   0.1134   2.0475
 CST  N7    N  NH1    0  -0.664   0.8469   0.5161   3.6381
 CST  O1    O  O      0  -0.607   2.9116   0.7531  -6.3666
 CST  O4    O  O      0  -0.549  -0.0586  -1.5582   3.4253
 CST  O9    O  OC    -1  -0.595   3.0693  -1.2558  -5.4084
 CST  H1    H  HCR6   0   0.243   0.1945   3.3730   0.8849
 CST  H2    H  HCR6   0   0.254   1.8346   1.5079   1.0765
 CST  H3    H  HCR6   0   0.227   2.9697   0.6609  -0.9195
 CST  H5    H  HCR6   0   0.233   0.8717   3.4910  -3.3387
 CST  H6    H  HCR6   0   0.243  -0.2834   4.3456  -1.3392
 CST  H71   H  HCH2   0   0.236   3.6372   1.0039  -3.2025
 CST  H72   H  HCH2   0   0.242   2.9451   2.2963  -4.1729
 CST  H8    H  HCH1   0   0.241   0.9593   0.9663  -4.6536
 CST  H11   H  HCH1   0   0.256   0.8642  -2.5400  -1.8804
 CST  H121  H  HCH2   0   0.234  -0.1678  -3.0945  -4.0538
 CST  H122  H  HCH2   0   0.233  -1.7095  -2.4567  -3.5172
 CST  H13   H  HCH1   0   0.219  -1.8822  -4.2150  -1.8003
 CST  H141  H  HCH3   0   0.227  -2.2121  -6.1229  -3.3591
 CST  H142  H  HCH3   0   0.224  -2.7982  -4.6177  -4.0642
 CST  H143  H  HCH3   0   0.214  -1.2573  -5.2939  -4.5892
 CST  H151  H  HCH3   0   0.214   0.7978  -5.2057  -2.8864
 CST  H152  H  HCH3   0   0.230   0.4824  -4.6268  -1.2505
 CST  H153  H  HCH3   0   0.229  -0.2493  -6.1241  -1.8055
 CST  H17   H  HCH1   0   0.270  -1.8341  -1.6015   1.6522
 CST  H18   H  HCH1   0   0.228  -2.1414   0.7530  -0.2318
 CST  H191  H  HCH2   0   0.233  -3.7291   0.0253   2.2695
 CST  H192  H  HCH2   0   0.246  -2.8975   1.5383   1.9468
 CST  H201  H  HCH2   0   0.251  -5.3747   1.6749   1.5563
 CST  H202  H  HCH2   0   0.226  -4.4186   2.1088   0.1453
 CST  H23   H  HCH1   0   0.239   1.9062  -0.7602   4.8637
 CST  H251  H  HCH2   0   0.244   2.1524   2.2503   5.2449
 CST  H252  H  HCH2   0   0.257   3.0003   1.0172   6.1593
 CST  H27   H  HCR6   0   0.242   2.9496   2.9458   3.0787
 CST  H28   H  HCR6   0   0.247   4.6613   2.8317   1.3202
 CST  H29   H  HCR6   0   0.250   6.3729   1.0416   1.3609
 CST  H30   H  HCR6   0   0.250   6.3428  -0.6354   3.1847
 CST  H31   H  HCR6   0   0.243   4.6165  -0.5281   4.9352
 CST  HN1   H  HNH1   0   0.378   2.0344  -1.4305  -3.4119
 CST  HN2   H  HNH1   0   0.406  -1.9004  -1.7409  -1.1263
 CST  HN41  H  HNH2   0   0.377  -4.8241  -2.4428  -1.5655
 CST  HN42  H  HNH2   0   0.384  -6.2790  -1.7640  -1.0968
 CST  HN5   H  HNH1   0   0.393  -6.2570   0.4188  -0.3047
 CST  HN6   H  HNH1   0   0.373  -0.4503   0.9902   1.6499
 CST  HN7   H  HNH1   0   0.364   0.6295   1.4882   3.4781
 CST  C10   C  C      0   0.578   0.2150  -0.7210  -2.8535
 CST  C16   C  C      0   0.569  -0.3792  -1.2878   0.0935
 CST  O2    O  O      0  -0.489  -0.6354   0.1547  -2.8895
 CST  C22   C  C      0   0.754   0.0095  -0.3898   3.0641
 CST  O3    O  O      0  -0.478   0.8181  -1.1905   0.3079
 CST  O5    O  O      0  -0.619   0.9091  -0.1589   7.1845
 CST  O6    O  OC    -1  -0.593  -0.7040   0.6450   5.8684

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
 CST  C1   C2    aromatic  1.386  0.020  1.386
 CST  C1   C6    aromatic  1.392  0.020  1.392
 CST  C1   H1    single    0.930  0.020  1.080
 CST  C2   C3    aromatic  1.389  0.020  1.389
 CST  C2   H2    single    0.930  0.020  1.080
 CST  C3   C4    aromatic  1.389  0.020  1.389
 CST  C3   H3    single    0.930  0.020  1.080
 CST  C4   C5    aromatic  1.395  0.020  1.395
 CST  C4   C7    single    1.501  0.020  1.501
 CST  C5   C6    aromatic  1.386  0.020  1.386
 CST  C5   H5    single    0.930  0.020  1.080
 CST  C6   H6    single    0.930  0.020  1.080
 CST  C7   C8    single    1.542  0.020  1.542
 CST  C7   H71   single    0.970  0.020  1.090
 CST  C7   H72   single    0.970  0.020  1.090
 CST  C8   C9    single    1.548  0.020  1.548
 CST  C8   N1    single    1.441  0.020  1.441
 CST  C8   H8    single    0.970  0.020  1.090
 CST  C9   O1    deloc     1.244  0.020  1.244
 CST  C9   O9    deloc     1.246  0.020  1.246
 CST  C10  C11   single    1.534  0.020  1.534
 CST  C10  N1    single    1.338  0.020  1.338
 CST  C10  O2    double    1.221  0.020  1.221
 CST  C11  C12   single    1.530  0.020  1.530
 CST  C11  N2    single    1.438  0.020  1.438
 CST  C11  H11   single    0.970  0.020  1.090
 CST  C12  C13   single    1.530  0.020  1.530
 CST  C12  H121  single    0.970  0.020  1.090
 CST  C12  H122  single    0.970  0.020  1.090
 CST  C13  C14   single    1.526  0.020  1.526
 CST  C13  C15   single    1.525  0.020  1.525
 CST  C13  H13   single    0.970  0.020  1.090
 CST  C14  H141  single    0.970  0.020  1.090
 CST  C14  H142  single    0.970  0.020  1.090
 CST  C14  H143  single    0.970  0.020  1.090
 CST  C15  H151  single    0.970  0.020  1.090
 CST  C15  H152  single    0.970  0.020  1.090
 CST  C15  H153  single    0.970  0.020  1.090
 CST  C16  C17   single    1.544  0.020  1.544
 CST  C16  N2    single    1.343  0.020  1.343
 CST  C16  O3    double    1.220  0.020  1.220
 CST  C17  C18   single    1.546  0.020  1.546
 CST  C17  N6    single    1.436  0.020  1.436
 CST  C17  H17   single    0.970  0.020  1.090
 CST  C18  C19   single    1.526  0.020  1.526
 CST  C18  N3    single    1.449  0.020  1.449
 CST  C18  H18   single    0.970  0.020  1.090
 CST  C19  C20   single    1.517  0.020  1.517
 CST  C19  H191  single    0.970  0.020  1.090
 CST  C19  H192  single    0.970  0.020  1.090
 CST  C20  N5    single    1.445  0.020  1.445
 CST  C20  H201  single    0.970  0.020  1.090
 CST  C20  H202  single    0.970  0.020  1.090
 CST  C21  N3    double    1.285  0.020  1.285
 CST  C21  N4    single    1.374  0.020  1.374
 CST  C21  N5    single    1.357  0.020  1.357
 CST  C22  N6    single    1.368  0.020  1.368
 CST  C22  N7    single    1.361  0.020  1.361
 CST  C22  O4    double    1.225  0.020  1.225
 CST  C23  C24   single    1.551  0.020  1.551
 CST  C23  C25   single    1.534  0.020  1.534
 CST  C23  N7    single    1.442  0.020  1.442
 CST  C23  H23   single    0.970  0.020  1.090
 CST  C24  O5    deloc     1.248  0.020  1.248
 CST  C24  O6    deloc     1.242  0.020  1.242
 CST  C25  C26   single    1.502  0.020  1.502
 CST  C25  H251  single    0.970  0.020  1.090
 CST  C25  H252  single    0.970  0.020  1.090
 CST  C26  C27   aromatic  1.391  0.020  1.391
 CST  C26  C31   aromatic  1.394  0.020  1.394
 CST  C27  C28   aromatic  1.389  0.020  1.389
 CST  C27  H27   single    0.930  0.020  1.080
 CST  C28  C29   aromatic  1.388  0.020  1.388
 CST  C28  H28   single    0.930  0.020  1.080
 CST  C29  C30   aromatic  1.390  0.020  1.390
 CST  C29  H29   single    0.930  0.020  1.080
 CST  C30  C31   aromatic  1.388  0.020  1.388
 CST  C30  H30   single    0.930  0.020  1.080
 CST  C31  H31   single    0.930  0.020  1.080
 CST  N1   HN1   single    0.860  0.020  1.020
 CST  N2   HN2   single    0.890  0.020  1.040
 CST  N4   HN41  single    0.890  0.020  1.040
 CST  N4   HN42  single    0.890  0.020  1.040
 CST  N5   HN5   single    0.890  0.020  1.040
 CST  N6   HN6   single    0.890  0.020  1.040
 CST  N7   HN7   single    0.890  0.020  1.040

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
 CST  H1    C1   C6    119.96  3.000
 CST  H1    C1   C2    120.56  3.000
 CST  C6    C1   C2    119.47  3.000
 CST  H2    C2   C3    119.16  3.000
 CST  H2    C2   C1    120.75  3.000
 CST  C3    C2   C1    120.09  3.000
 CST  H3    C3   C4    119.56  3.000
 CST  H3    C3   C2    119.38  3.000
 CST  C4    C3   C2    121.06  3.000
 CST  C7    C4   C5    120.85  3.000
 CST  C7    C4   C3    120.79  3.000
 CST  C5    C4   C3    118.34  3.000
 CST  H5    C5   C6    119.61  3.000
 CST  H5    C5   C4    119.43  3.000
 CST  C6    C5   C4    120.96  3.000
 CST  H6    C6   C5    119.96  3.000
 CST  H6    C6   C1    119.97  3.000
 CST  C5    C6   C1    120.07  3.000
 CST  H72   C7   H71   107.10  3.000
 CST  H72   C7   C8    107.84  3.000
 CST  H71   C7   C8    108.60  3.000
 CST  H72   C7   C4    110.18  3.000
 CST  H71   C7   C4    109.49  3.000
 CST  C8    C7   C4    113.41  3.000
 CST  H8    C8   N1    108.21  3.000
 CST  H8    C8   C9    109.19  3.000
 CST  N1    C8   C9    110.49  3.000
 CST  H8    C8   C7    108.27  3.000
 CST  N1    C8   C7    111.81  3.000
 CST  C9    C8   C7    108.82  3.000
 CST  O9    C9   O1    127.31  3.000
 CST  O9    C9   C8    117.21  3.000
 CST  O1    C9   C8    115.45  3.000
 CST  H11   C11  N2    109.19  3.000
 CST  H11   C11  C12   109.36  3.000
 CST  N2    C11  C12   110.09  3.000
 CST  H11   C11  C10   109.70  3.000
 CST  N2    C11  C10   109.76  3.000
 CST  C12   C11  C10   108.73  3.000
 CST  H122  C12  H121  106.30  3.000
 CST  H122  C12  C13   109.25  3.000
 CST  H121  C12  C13   108.98  3.000
 CST  H122  C12  C11   108.80  3.000
 CST  H121  C12  C11   108.25  3.000
 CST  C13   C12  C11   114.91  3.000
 CST  H13   C13  C15   108.10  3.000
 CST  H13   C13  C14   107.76  3.000
 CST  C15   C13  C14   111.01  3.000
 CST  H13   C13  C12   108.31  3.000
 CST  C15   C13  C12   112.09  3.000
 CST  C14   C13  C12   109.43  3.000
 CST  H143  C14  H142  107.61  3.000
 CST  H143  C14  H141  107.76  3.000
 CST  H142  C14  H141  107.71  3.000
 CST  H143  C14  C13   111.07  3.000
 CST  H142  C14  C13   111.25  3.000
 CST  H141  C14  C13   111.27  3.000
 CST  H153  C15  H152  107.23  3.000
 CST  H153  C15  H151  107.63  3.000
 CST  H152  C15  H151  107.72  3.000
 CST  H153  C15  C13   110.91  3.000
 CST  H152  C15  C13   112.04  3.000
 CST  H151  C15  C13   111.11  3.000
 CST  H17   C17  N6    108.65  3.000
 CST  H17   C17  C18   107.51  3.000
 CST  N6    C17  C18   109.61  3.000
 CST  H17   C17  C16   108.40  3.000
 CST  N6    C17  C16   109.43  3.000
 CST  C18   C17  C16   113.13  3.000
 CST  H18   C18  N3    109.11  3.000
 CST  H18   C18  C19   108.60  3.000
 CST  N3    C18  C19   112.23  3.000
 CST  H18   C18  C17   106.90  3.000
 CST  N3    C18  C17   108.48  3.000
 CST  C19   C18  C17   111.37  3.000
 CST  H192  C19  H191  107.12  3.000
 CST  H192  C19  C20   109.09  3.000
 CST  H191  C19  C20   109.82  3.000
 CST  H192  C19  C18   111.39  3.000
 CST  H191  C19  C18   109.74  3.000
 CST  C20   C19  C18   109.64  3.000
 CST  H202  C20  H201  107.12  3.000
 CST  H202  C20  N5    111.28  3.000
 CST  H201  C20  N5    108.83  3.000
 CST  H202  C20  C19   110.06  3.000
 CST  H201  C20  C19   110.39  3.000
 CST  N5    C20  C19   109.14  3.000
 CST  N5    C21  N4    115.05  3.000
 CST  N5    C21  N3    125.57  3.000
 CST  N4    C21  N3    119.37  3.000
 CST  H23   C23  N7    108.07  3.000
 CST  H23   C23  C25   107.66  3.000
 CST  N7    C23  C25   109.41  3.000
 CST  H23   C23  C24   107.90  3.000
 CST  N7    C23  C24   113.60  3.000
 CST  C25   C23  C24   110.01  3.000
 CST  O6    C24  O5    127.36  3.000
 CST  O6    C24  C23   117.60  3.000
 CST  O5    C24  C23   115.04  3.000
 CST  H252  C25  H251  106.75  3.000
 CST  H252  C25  C26   110.32  3.000
 CST  H251  C25  C26   109.83  3.000
 CST  H252  C25  C23   107.55  3.000
 CST  H251  C25  C23   109.27  3.000
 CST  C26   C25  C23   112.91  3.000
 CST  C31   C26  C27   118.27  3.000
 CST  C31   C26  C25   120.44  3.000
 CST  C27   C26  C25   121.28  3.000
 CST  H27   C27  C28   119.29  3.000
 CST  H27   C27  C26   119.64  3.000
 CST  C28   C27  C26   121.06  3.000
 CST  H28   C28  C29   120.14  3.000
 CST  H28   C28  C27   119.75  3.000
 CST  C29   C28  C27   120.12  3.000
 CST  H29   C29  C30   120.26  3.000
 CST  H29   C29  C28   120.30  3.000
 CST  C30   C29  C28   119.44  3.000
 CST  H30   C30  C31   119.79  3.000
 CST  H30   C30  C29   120.07  3.000
 CST  C31   C30  C29   120.14  3.000
 CST  H31   C31  C30   119.57  3.000
 CST  H31   C31  C26   119.45  3.000
 CST  C30   C31  C26   120.98  3.000
 CST  HN1   N1   C10   119.25  3.000
 CST  HN1   N1   C8    115.31  3.000
 CST  C10   N1   C8    124.82  3.000
 CST  HN2   N2   C16   114.78  3.000
 CST  HN2   N2   C11   118.86  3.000
 CST  C16   N2   C11   120.89  3.000
 CST  C21   N3   C18   119.54  3.000
 CST  HN42  N4   HN41  112.13  3.000
 CST  HN42  N4   C21   116.30  3.000
 CST  HN41  N4   C21   113.43  3.000
 CST  HN5   N5   C21   117.77  3.000
 CST  HN5   N5   C20   117.44  3.000
 CST  C21   N5   C20   119.86  3.000
 CST  HN6   N6   C22   116.35  3.000
 CST  HN6   N6   C17   113.82  3.000
 CST  C22   N6   C17   121.33  3.000
 CST  HN7   N7   C23   114.83  3.000
 CST  HN7   N7   C22   116.22  3.000
 CST  C23   N7   C22   120.16  3.000
 CST  O2    C10  N1    124.46  3.000
 CST  O2    C10  C11   120.70  3.000
 CST  N1    C10  C11   114.76  3.000
 CST  O3    C16  N2    123.42  3.000
 CST  O3    C16  C17   120.88  3.000
 CST  N2    C16  C17   115.70  3.000
 CST  O4    C22  N7    123.02  3.000
 CST  O4    C22  N6    122.62  3.000
 CST  N7    C22  N6    114.36  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
 CST  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 CST  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 CST  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 CST  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 CST  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 CST  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 CST  CONST_07  C29   C28  C27  C26     0.00   0.0  0
 CST  CONST_08  C29   C30  C31  C26     0.00   0.0  0
 CST  CONST_09  C30   C31  C26  C27     0.00   0.0  0
 CST  CONST_10  C30   C29  C28  C27     0.00   0.0  0
 CST  CONST_11  C31   C26  C27  C28     0.00   0.0  0
 CST  CONST_12  C31   C30  C29  C28     0.00   0.0  0
 CST  CONST_13  N5    C21  N3   C18     0.00   0.0  0
 CST  CONST_14  N3    C21  N5   C20     0.00   0.0  0
 CST  CONST_15  C7    C4   C3   C2    180.00   0.0  0
 CST  CONST_16  C7    C4   C5   C6    180.00   0.0  0
 CST  CONST_17  C28   C27  C26  C25   180.00   0.0  0
 CST  CONST_18  C30   C31  C26  C25   180.00   0.0  0
 CST  CONST_19  N4    C21  N3   C18   180.00   0.0  0
 CST  CONST_20  N4    C21  N5   C20   180.00   0.0  0
 CST  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 CST  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 CST  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 CST  CONST_24  H1    C1   C2   C3    180.00   0.0  0
 CST  CONST_25  H2    C2   C3   C4    180.00   0.0  0
 CST  CONST_26  H28   C28  C27  C26   180.00   0.0  0
 CST  CONST_27  H30   C30  C31  C26   180.00   0.0  0
 CST  CONST_28  H31   C31  C26  C27   180.00   0.0  0
 CST  CONST_29  H29   C29  C28  C27   180.00   0.0  0
 CST  CONST_30  H27   C27  C28  C29   180.00   0.0  0
 CST  CONST_34  C11   C10  N1   C8    180.00   0.0  0
 CST  CONST_35  O2    C10  N1   C8      0.00   0.0  0
 CST  CONST_42  HN1   N1   C10  C11     0.00   0.0  0
 CST  CONST_43  HN2   N2   C16  C17     0.00   0.0  0
 CST  Var_01    N5    C20  C19  C18    52.64  30.0  1
 CST  Var_02    C21   N5   C20  C19   -33.66  30.0  1
 CST  Var_03    C8    C7   C4   C3     96.68  30.0  2
 CST  Var_04    C27   C26  C25  C23    99.96  30.0  2
 CST  Var_05    C14   C13  C12  C11   179.87  30.0  3
 CST  Var_06    H141  C14  C13  C12  -178.43  30.0  3
 CST  Var_07    H151  C15  C13  C12   -55.97  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
 CST  chir_01  C8   C7  C9   N1   negativ
 CST  chir_02  C11  N2  C10  C12  positiv
 CST  chir_03  C17  N6  C16  C18  positiv
 CST  chir_04  C18  N3  C19  C17  negativ
 CST  chir_05  C23  N7  C24  C25  positiv

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
 CST  plan-1  C1    0.020
 CST  plan-1  C2    0.020
 CST  plan-1  C3    0.020
 CST  plan-1  C4    0.020
 CST  plan-1  C5    0.020
 CST  plan-1  C6    0.020
 CST  plan-1  C7    0.020
 CST  plan-1  H1    0.020
 CST  plan-1  H2    0.020
 CST  plan-1  H3    0.020
 CST  plan-1  H5    0.020
 CST  plan-1  H6    0.020
 CST  plan-2  C18   0.020
 CST  plan-2  C20   0.020
 CST  plan-2  C21   0.020
 CST  plan-2  N3    0.020
 CST  plan-2  N4    0.020
 CST  plan-2  N5    0.020
 CST  plan-2  HN41  0.020
 CST  plan-2  HN42  0.020
 CST  plan-2  HN5   0.020
 CST  plan-3  C8    0.020
 CST  plan-3  C9    0.020
 CST  plan-3  O1    0.020
 CST  plan-3  O9    0.020
 CST  plan-4  C23   0.020
 CST  plan-4  C24   0.020
 CST  plan-4  O5    0.020
 CST  plan-4  O6    0.020
 CST  plan-5  C25   0.020
 CST  plan-5  C26   0.020
 CST  plan-5  C27   0.020
 CST  plan-5  C28   0.020
 CST  plan-5  C29   0.020
 CST  plan-5  C30   0.020
 CST  plan-5  C31   0.020
 CST  plan-5  H27   0.020
 CST  plan-5  H28   0.020
 CST  plan-5  H29   0.020
 CST  plan-5  H30   0.020
 CST  plan-5  H31   0.020
 CST  plan-6  C11   0.020
 CST  plan-6  C17   0.020
 CST  plan-6  N2    0.020
 CST  plan-6  HN2   0.020
 CST  plan-6  C16   0.020
 CST  plan-6  O3    0.020
 CST  plan-7  C17   0.020
 CST  plan-7  C23   0.020
 CST  plan-7  N6    0.020
 CST  plan-7  N7    0.020
 CST  plan-7  O4    0.020
 CST  plan-7  HN6   0.020
 CST  plan-7  HN7   0.020
 CST  plan-7  C22   0.020
 CST  plan-8  C8    0.020
 CST  plan-8  C11   0.020
 CST  plan-8  N1    0.020
 CST  plan-8  HN1   0.020
 CST  plan-8  C10   0.020
 CST  plan-8  O2    0.020

