# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 14:08:45 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
#
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
 PCM  PCM  N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl]-L-leucinamide  ligand  85  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PCM
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
 PCM  C1    C  CR16  0  -0.261  -1.8160   0.5867   11.2433
 PCM  C2    C  CR16  0  -0.243  -0.6180   1.2173   10.9287
 PCM  C3    C  CR16  0  -0.285  -0.3228   1.5260    9.6089
 PCM  C4    C  CR6   0   0.075  -1.2183   1.2084    8.5906
 PCM  C5    C  CR16  0  -0.296  -2.4140   0.5755    8.9137
 PCM  C6    C  CR16  0  -0.242  -2.7143   0.2672   10.2344
 PCM  C7    C  CH2   0  -0.241  -0.8805   1.5232    7.1653
 PCM  O8    O  O2    0  -0.479  -0.0120   0.4812    6.7022
 PCM  C9    C  C     0   0.765   0.4439   0.5865    5.4518
 PCM  O10   O  O     0  -0.512   0.1546   1.4851    4.6892
 PCM  C11   C  CH1   0  -0.215   1.8092  -0.5654    3.8217
 PCM  C12   C  CH2   0  -0.440   2.8706  -1.6672    3.7913
 PCM  C13   C  CH1   0  -0.238   4.0575  -1.4399    4.7322
 PCM  C14   C  CH3   0  -0.650   5.0108  -2.6278    4.6431
 PCM  C15   C  CH3   0  -0.662   4.7917  -0.1376    4.4342
 PCM  C16   C  C     0   0.573   0.6972  -0.9140    2.8314
 PCM  O17   O  O     0  -0.478  -0.2406  -1.6260    3.1404
 PCM  N18   N  NH1   0  -0.635   0.8913  -0.4304    1.5893
 PCM  C19   C  CH1   0  -0.225  -0.0249  -0.6472    0.5160
 PCM  N20   N  NH1   0  -0.662   1.2807  -0.4249    5.1501
 PCM  C21   C  CH2   0  -0.268   0.6279  -0.7341   -0.8590
 PCM  C22   C  C     0   0.383  -1.0487   0.4652    0.3493
 PCM  O23   O  O     0  -0.351  -1.4875   1.1558    1.2248
 PCM  C24   C  CR16  0  -0.261   2.0728   0.2464  -11.3659
 PCM  C25   C  CR16  0  -0.243   0.9928   1.1020  -11.1879
 PCM  C26   C  CR16  0  -0.287   0.6879   1.5810   -9.9214
 PCM  C27   C  CR6   0   0.075   1.4568   1.2112   -8.8215
 PCM  C28   C  CR16  0  -0.292   2.5376   0.3548   -9.0088
 PCM  C29   C  CR16  0  -0.242   2.8468  -0.1251  -10.2744
 PCM  C30   C  CH2   0  -0.241   1.1024   1.6947   -7.4485
 PCM  O31   O  O2    0  -0.477   0.1415   0.7698   -6.9225
 PCM  C32   C  C     0   0.762  -0.2454   0.9454   -5.6582
 PCM  O33   O  O     0  -0.516   0.1624   1.8269   -4.9303
 PCM  C34   C  CH1   0  -0.208  -1.5598  -0.1005   -3.9244
 PCM  C35   C  CH2   0  -0.451  -2.7225  -1.0923   -3.8137
 PCM  C36   C  CH1   0  -0.234  -4.0258  -0.6078   -4.4532
 PCM  C37   C  CH3   0  -0.653  -5.0525  -1.7356   -4.4507
 PCM  C38   C  CH3   0  -0.667  -4.5857   0.6236   -3.7480
 PCM  O40   O  O     0  -0.480   0.5378  -1.2181   -3.5704
 PCM  N41   N  NT    0  -0.502  -0.4373  -0.3123   -1.7594
 PCM  C42   C  CH2   0  -0.386  -1.3941   0.5688   -1.1183
 PCM  N43   N  NH1   0  -0.656  -1.1704   0.0297   -5.3017
 PCM  H1    H  HCR6  0   0.259  -2.0506   0.3504   12.2730
 PCM  H2    H  HCR6  0   0.258   0.0831   1.4724   11.7128
 PCM  H3    H  HCR6  0   0.255   0.6083   2.0252    9.3675
 PCM  H5    H  HCR6  0   0.256  -3.1191   0.3263    8.1293
 PCM  H6    H  HCR6  0   0.259  -3.6494  -0.2215   10.4754
 PCM  H71   H  HCH2  0   0.248  -0.3763   2.4891    7.0921
 PCM  H72   H  HCH2  0   0.250  -1.7822   1.5623    6.5511
 PCM  H11   H  HCH1  0   0.271   2.2682   0.3801    3.5201
 PCM  H121  H  HCH2  0   0.248   3.2396  -1.7553    2.7652
 PCM  H122  H  HCH2  0   0.248   2.3964  -2.6237    4.0342
 PCM  H13   H  HCH1  0   0.224   3.6830  -1.3922    5.7604
 PCM  H141  H  HCH3  0   0.230   5.8382  -2.5179    5.3453
 PCM  H142  H  HCH3  0   0.227   4.5033  -3.5664    4.8717
 PCM  H143  H  HCH3  0   0.216   5.4361  -2.7153    3.6406
 PCM  H151  H  HCH3  0   0.217   5.1708  -0.1291    3.4092
 PCM  H152  H  HCH3  0   0.230   4.1538   0.7385    4.5615
 PCM  H153  H  HCH3  0   0.234   5.6440  -0.0140    5.1038
 PCM  HN8   H  HNH1  0   0.408   1.6223   0.2492    1.4430
 PCM  H19   H  HCH1  0   0.326  -0.5898  -1.5663    0.7050
 PCM  HN2   H  HNH1  0   0.404   1.3685  -1.1964    5.7927
 PCM  H211  H  HCH2  0   0.262   1.4895  -0.0608   -0.9260
 PCM  H212  H  HCH2  0   0.283   0.9615  -1.7413   -1.0948
 PCM  H25   H  HCR6  0   0.259   0.3886   1.3974  -12.0360
 PCM  H26   H  HCR6  0   0.255  -0.1524   2.2520   -9.7881
 PCM  H28   H  HCR6  0   0.255   3.1465   0.0638   -8.1607
 PCM  H29   H  HCR6  0   0.259   3.6923  -0.7873  -10.4078
 PCM  H301  H  HCH2  0   0.249   0.6715   2.6975   -7.4852
 PCM  H302  H  HCH2  0   0.250   1.9857   1.7249   -6.8082
 PCM  H34   H  HCH1  0   0.275  -1.8837   0.8805   -3.5693
 PCM  H351  H  HCH2  0   0.255  -2.4116  -2.0372   -4.2721
 PCM  H352  H  HCH2  0   0.249  -2.9075  -1.3212   -2.7602
 PCM  H36   H  HCH1  0   0.229  -3.8217  -0.3425   -5.4959
 PCM  H371  H  HCH3  0   0.230  -5.9789  -1.4207   -4.9335
 PCM  H372  H  HCH3  0   0.228  -4.6841  -2.6147   -4.9819
 PCM  H373  H  HCH3  0   0.217  -5.2991  -2.0413   -3.4312
 PCM  H381  H  HCH3  0   0.218  -4.8097   0.4061   -2.7005
 PCM  H382  H  HCH3  0   0.231  -3.8995   1.4714   -3.7713
 PCM  H383  H  HCH3  0   0.238  -5.5130   0.9487   -4.2215
 PCM  H421  H  HCH2  0   0.302  -1.3049   1.6097   -1.4445
 PCM  H422  H  HCH2  0   0.296  -2.4315   0.2559   -1.2677
 PCM  HN4   H  HNH1  0   0.400  -1.3086  -0.7640   -5.9090
 PCM  C39   C  C     0   0.578  -0.3805  -0.5860   -3.0773
 PCM  H24   H  HCR6  0   0.259   2.3121  -0.1266  -12.3534

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
 PCM  C1   C2    aromatic  1.390  0.020  1.390
 PCM  C1   C6    aromatic  1.388  0.020  1.388
 PCM  C1   H1    single    0.930  0.020  1.080
 PCM  C2   C3    aromatic  1.387  0.020  1.387
 PCM  C2   H2    single    0.930  0.020  1.080
 PCM  C3   C4    aromatic  1.393  0.020  1.393
 PCM  C3   H3    single    0.930  0.020  1.080
 PCM  C4   C5    aromatic  1.391  0.020  1.391
 PCM  C4   C7    single    1.498  0.020  1.498
 PCM  C5   C6    aromatic  1.389  0.020  1.389
 PCM  C5   H5    single    0.930  0.020  1.080
 PCM  C6   H6    single    0.930  0.020  1.080
 PCM  C7   O8    single    1.433  0.020  1.433
 PCM  C7   H71   single    0.970  0.020  1.090
 PCM  C7   H72   single    0.970  0.020  1.090
 PCM  O8   C9    single    1.335  0.020  1.335
 PCM  C9   O10   double    1.214  0.020  1.214
 PCM  C9   N20   single    1.347  0.020  1.347
 PCM  C11  C12   single    1.530  0.020  1.530
 PCM  C11  C16   single    1.529  0.020  1.529
 PCM  C11  N20   single    1.436  0.020  1.436
 PCM  C11  H11   single    0.970  0.020  1.090
 PCM  C12  C13   single    1.532  0.020  1.532
 PCM  C12  H121  single    0.970  0.020  1.090
 PCM  C12  H122  single    0.970  0.020  1.090
 PCM  C13  C14   single    1.526  0.020  1.526
 PCM  C13  C15   single    1.524  0.020  1.524
 PCM  C13  H13   single    0.970  0.020  1.090
 PCM  C14  H141  single    0.970  0.020  1.090
 PCM  C14  H142  single    0.970  0.020  1.090
 PCM  C14  H143  single    0.970  0.020  1.090
 PCM  C15  H151  single    0.970  0.020  1.090
 PCM  C15  H152  single    0.970  0.020  1.090
 PCM  C15  H153  single    0.970  0.020  1.090
 PCM  C16  O17   double    1.217  0.020  1.217
 PCM  C16  N18   single    1.347  0.020  1.347
 PCM  N18  C19   single    1.428  0.020  1.428
 PCM  N18  HN8   single    0.860  0.020  1.020
 PCM  C19  C21   single    1.525  0.020  1.525
 PCM  C19  C22   single    1.521  0.020  1.521
 PCM  C19  H19   single    0.970  0.020  1.090
 PCM  N20  HN2   single    0.860  0.020  1.020
 PCM  C21  N41   single    1.457  0.020  1.457
 PCM  C21  H211  single    0.970  0.020  1.090
 PCM  C21  H212  single    0.970  0.020  1.090
 PCM  C22  O23   double    1.198  0.020  1.198
 PCM  C22  C42   single    1.511  0.020  1.511
 PCM  C24  C25   aromatic  1.389  0.020  1.389
 PCM  C24  C29   aromatic  1.389  0.020  1.389
 PCM  C24  H24   single    0.930  0.020  1.080
 PCM  C25  C26   aromatic  1.388  0.020  1.388
 PCM  C25  H25   single    0.930  0.020  1.080
 PCM  C26  C27   aromatic  1.392  0.020  1.392
 PCM  C26  H26   single    0.930  0.020  1.080
 PCM  C27  C28   aromatic  1.392  0.020  1.392
 PCM  C27  C30   single    1.498  0.020  1.498
 PCM  C28  C29   aromatic  1.388  0.020  1.388
 PCM  C28  H28   single    0.930  0.020  1.080
 PCM  C29  H29   single    0.930  0.020  1.080
 PCM  C30  O31   single    1.434  0.020  1.434
 PCM  C30  H301  single    0.970  0.020  1.090
 PCM  C30  H302  single    0.970  0.020  1.090
 PCM  O31  C32   single    1.334  0.020  1.334
 PCM  C32  O33   double    1.214  0.020  1.214
 PCM  C32  N43   single    1.350  0.020  1.350
 PCM  C34  C35   single    1.532  0.020  1.532
 PCM  C34  C39   single    1.531  0.020  1.531
 PCM  C34  N43   single    1.437  0.020  1.437
 PCM  C34  H34   single    0.970  0.020  1.090
 PCM  C35  C36   single    1.530  0.020  1.530
 PCM  C35  H351  single    0.970  0.020  1.090
 PCM  C35  H352  single    0.970  0.020  1.090
 PCM  C36  C37   single    1.525  0.020  1.525
 PCM  C36  C38   single    1.526  0.020  1.526
 PCM  C36  H36   single    0.970  0.020  1.090
 PCM  C37  H371  single    0.970  0.020  1.090
 PCM  C37  H372  single    0.970  0.020  1.090
 PCM  C37  H373  single    0.970  0.020  1.090
 PCM  C38  H381  single    0.970  0.020  1.090
 PCM  C38  H382  single    0.970  0.020  1.090
 PCM  C38  H383  single    0.970  0.020  1.090
 PCM  C39  O40   double    1.219  0.020  1.219
 PCM  C39  N41   single    1.347  0.020  1.347
 PCM  N41  C42   single    1.450  0.020  1.450
 PCM  C42  H421  single    0.970  0.020  1.090
 PCM  C42  H422  single    0.970  0.020  1.090
 PCM  N43  HN4   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
 PCM  H1    C1   C6    120.07  3.000
 PCM  H1    C1   C2    120.08  3.000
 PCM  C6    C1   C2    119.85  3.000
 PCM  H2    C2   C3    119.93  3.000
 PCM  H2    C2   C1    120.09  3.000
 PCM  C3    C2   C1    119.98  3.000
 PCM  H3    C3   C4    119.64  3.000
 PCM  H3    C3   C2    119.82  3.000
 PCM  C4    C3   C2    120.53  3.000
 PCM  C7    C4   C5    120.69  3.000
 PCM  C7    C4   C3    120.18  3.000
 PCM  C5    C4   C3    119.12  3.000
 PCM  H5    C5   C6    119.77  3.000
 PCM  H5    C5   C4    119.72  3.000
 PCM  C6    C5   C4    120.51  3.000
 PCM  H6    C6   C5    119.92  3.000
 PCM  H6    C6   C1    120.08  3.000
 PCM  C5    C6   C1    120.00  3.000
 PCM  H72   C7   H71   108.17  3.000
 PCM  H72   C7   O8    110.16  3.000
 PCM  H71   C7   O8    109.98  3.000
 PCM  H72   C7   C4    110.89  3.000
 PCM  H71   C7   C4    110.72  3.000
 PCM  O8    C7   C4    106.93  3.000
 PCM  C9    O8   C7    116.88  3.000
 PCM  N20   C9   O10   124.29  3.000
 PCM  N20   C9   O8    111.27  3.000
 PCM  O10   C9   O8    124.44  3.000
 PCM  H11   C11  N20   108.96  3.000
 PCM  H11   C11  C16   108.89  3.000
 PCM  N20   C11  C16   110.71  3.000
 PCM  H11   C11  C12   109.02  3.000
 PCM  N20   C11  C12   110.12  3.000
 PCM  C16   C11  C12   109.11  3.000
 PCM  H122  C12  H121  106.48  3.000
 PCM  H122  C12  C13   109.21  3.000
 PCM  H121  C12  C13   109.07  3.000
 PCM  H122  C12  C11   108.92  3.000
 PCM  H121  C12  C11   108.10  3.000
 PCM  C13   C12  C11   114.74  3.000
 PCM  H13   C13  C15   108.12  3.000
 PCM  H13   C13  C14   107.59  3.000
 PCM  C15   C13  C14   110.66  3.000
 PCM  H13   C13  C12   108.55  3.000
 PCM  C15   C13  C12   112.33  3.000
 PCM  C14   C13  C12   109.44  3.000
 PCM  H143  C14  H142  107.72  3.000
 PCM  H143  C14  H141  107.66  3.000
 PCM  H142  C14  H141  107.74  3.000
 PCM  H143  C14  C13   111.05  3.000
 PCM  H142  C14  C13   111.52  3.000
 PCM  H141  C14  C13   110.98  3.000
 PCM  H153  C15  H152  107.11  3.000
 PCM  H153  C15  H151  107.68  3.000
 PCM  H152  C15  H151  107.82  3.000
 PCM  H153  C15  C13   110.68  3.000
 PCM  H152  C15  C13   112.43  3.000
 PCM  H151  C15  C13   110.92  3.000
 PCM  N18   C16  O17   123.71  3.000
 PCM  N18   C16  C11   114.24  3.000
 PCM  O17   C16  C11   121.94  3.000
 PCM  HN8   N18  C19   117.28  3.000
 PCM  HN8   N18  C16   118.68  3.000
 PCM  C19   N18  C16   123.11  3.000
 PCM  H19   C19  C22   106.59  3.000
 PCM  H19   C19  C21   109.18  3.000
 PCM  C22   C19  C21   103.36  3.000
 PCM  H19   C19  N18   109.19  3.000
 PCM  C22   C19  N18   113.79  3.000
 PCM  C21   C19  N18   114.33  3.000
 PCM  HN2   N20  C11   118.86  3.000
 PCM  HN2   N20  C9    119.08  3.000
 PCM  C11   N20  C9    120.60  3.000
 PCM  H212  C21  H211  108.35  3.000
 PCM  H212  C21  N41   111.01  3.000
 PCM  H211  C21  N41   111.05  3.000
 PCM  H212  C21  C19   112.33  3.000
 PCM  H211  C21  C19   110.91  3.000
 PCM  N41   C21  C19   103.17  3.000
 PCM  C42   C22  O23   125.89  3.000
 PCM  C42   C22  C19   108.09  3.000
 PCM  O23   C22  C19   126.01  3.000
 PCM  H24   C24  C29   120.12  3.000
 PCM  H24   C24  C25   120.06  3.000
 PCM  C29   C24  C25   119.82  3.000
 PCM  H25   C25  C26   119.88  3.000
 PCM  H25   C25  C24   120.10  3.000
 PCM  C26   C25  C24   120.02  3.000
 PCM  H26   C26  C27   119.72  3.000
 PCM  H26   C26  C25   119.76  3.000
 PCM  C27   C26  C25   120.53  3.000
 PCM  C30   C27  C28   120.38  3.000
 PCM  C30   C27  C26   120.51  3.000
 PCM  C28   C27  C26   119.09  3.000
 PCM  H28   C28  C29   119.70  3.000
 PCM  H28   C28  C27   119.75  3.000
 PCM  C29   C28  C27   120.55  3.000
 PCM  H29   C29  C28   119.85  3.000
 PCM  H29   C29  C24   120.15  3.000
 PCM  C28   C29  C24   120.00  3.000
 PCM  H302  C30  H301  108.28  3.000
 PCM  H302  C30  O31   110.18  3.000
 PCM  H301  C30  O31   109.89  3.000
 PCM  H302  C30  C27   110.80  3.000
 PCM  H301  C30  C27   111.03  3.000
 PCM  O31   C30  C27   106.65  3.000
 PCM  C32   O31  C30   117.21  3.000
 PCM  N43   C32  O33   124.38  3.000
 PCM  N43   C32  O31   111.09  3.000
 PCM  O33   C32  O31   124.52  3.000
 PCM  H34   C34  N43   108.09  3.000
 PCM  H34   C34  C39   109.47  3.000
 PCM  N43   C34  C39   110.50  3.000
 PCM  H34   C34  C35   109.44  3.000
 PCM  N43   C34  C35   109.48  3.000
 PCM  C39   C34  C35   109.83  3.000
 PCM  H352  C35  H351  105.70  3.000
 PCM  H352  C35  C36   108.94  3.000
 PCM  H351  C35  C36   109.88  3.000
 PCM  H352  C35  C34   109.47  3.000
 PCM  H351  C35  C34   108.23  3.000
 PCM  C36   C35  C34   114.27  3.000
 PCM  H36   C36  C38   108.24  3.000
 PCM  H36   C36  C37   107.83  3.000
 PCM  C38   C36  C37   110.43  3.000
 PCM  H36   C36  C35   108.41  3.000
 PCM  C38   C36  C35   112.02  3.000
 PCM  C37   C36  C35   109.79  3.000
 PCM  H373  C37  H372  107.76  3.000
 PCM  H373  C37  H371  107.59  3.000
 PCM  H372  C37  H371  107.68  3.000
 PCM  H373  C37  C36   111.13  3.000
 PCM  H372  C37  C36   111.57  3.000
 PCM  H371  C37  C36   110.94  3.000
 PCM  H383  C38  H382  107.09  3.000
 PCM  H383  C38  H381  107.52  3.000
 PCM  H382  C38  H381  107.69  3.000
 PCM  H383  C38  C36   110.61  3.000
 PCM  H382  C38  C36   112.74  3.000
 PCM  H381  C38  C36   110.95  3.000
 PCM  C42   N41  C39   125.71  3.000
 PCM  C42   N41  C21   112.64  3.000
 PCM  C39   N41  C21   120.99  3.000
 PCM  H422  C42  H421  107.98  3.000
 PCM  H422  C42  N41   113.05  3.000
 PCM  H421  C42  N41   113.10  3.000
 PCM  H422  C42  C22   109.26  3.000
 PCM  H421  C42  C22   109.64  3.000
 PCM  N41   C42  C22   103.70  3.000
 PCM  HN4   N43  C34   117.93  3.000
 PCM  HN4   N43  C32   117.95  3.000
 PCM  C34   N43  C32   120.02  3.000
 PCM  N41   C39  O40   122.20  3.000
 PCM  N41   C39  C34   116.38  3.000
 PCM  O40   C39  C34   121.39  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
 PCM  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 PCM  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 PCM  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 PCM  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 PCM  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 PCM  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 PCM  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 PCM  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 PCM  CONST_09  C28   C29  C24  C25     0.00   0.0  0
 PCM  CONST_10  C28   C27  C26  C25     0.00   0.0  0
 PCM  CONST_11  C29   C24  C25  C26     0.00   0.0  0
 PCM  CONST_12  C29   C28  C27  C26     0.00   0.0  0
 PCM  CONST_13  C7    C4   C3   C2    180.00   0.0  0
 PCM  CONST_14  C7    C4   C5   C6    180.00   0.0  0
 PCM  CONST_15  C30   C27  C26  C25   180.00   0.0  0
 PCM  CONST_16  C30   C27  C28  C29   180.00   0.0  0
 PCM  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 PCM  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 PCM  CONST_19  H6    C6   C1   C2    180.00   0.0  0
 PCM  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 PCM  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 PCM  CONST_22  H26   C26  C25  C24   180.00   0.0  0
 PCM  CONST_23  H28   C28  C29  C24   180.00   0.0  0
 PCM  CONST_24  H29   C29  C24  C25   180.00   0.0  0
 PCM  CONST_25  H24   C24  C25  C26   180.00   0.0  0
 PCM  CONST_26  H25   C25  C26  C27   180.00   0.0  0
 PCM  CONST_27  C34   C39  N41  C21   180.00   0.0  0
 PCM  CONST_28  O40   C39  N41  C21     0.00   0.0  0
 PCM  CONST_29  C42   N41  C39  C34     0.00   0.0  0
 PCM  CONST_30  C42   N41  C39  O40   180.00   0.0  0
 PCM  CONST_31  C19   N18  C16  C11   180.00   0.0  0
 PCM  CONST_32  C19   N18  C16  O17     0.00   0.0  0
 PCM  CONST_33  HN8   N18  C16  C11     0.00   0.0  0
 PCM  Var_01    C42   N41  C21  C19    26.59  30.0  1
 PCM  Var_02    N41   C42  C22  C19    -8.41  30.0  1
 PCM  Var_03    C22   C42  N41  C21   -11.64  30.0  1
 PCM  Var_04    O8    C7   C4   C3     80.68  30.0  2
 PCM  Var_05    O31   C30  C27  C26    86.22  30.0  2
 PCM  Var_06    O10   C9   O8   C7     -1.24  30.0  3
 PCM  Var_07    C11   N20  C9   O8    175.23  30.0  2
 PCM  Var_08    C14   C13  C12  C11   177.95  30.0  3
 PCM  Var_09    O33   C32  O31  C30    -0.21  30.0  3
 PCM  Var_10    C34   N43  C32  O31   169.78  30.0  2
 PCM  Var_11    C37   C36  C35  C34   172.50  30.0  3
 PCM  Var_12    H141  C14  C13  C12  -176.84  30.0  3
 PCM  Var_13    H151  C15  C13  C12   -59.25  30.0  3
 PCM  Var_14    H371  C37  C36  C35  -178.08  30.0  3
 PCM  Var_15    H381  C38  C36  C35   -60.75  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
 PCM  chir_01  C11  C12  C16  N20  negativ
 PCM  chir_02  C19  N18  C21  C22  positiv
 PCM  chir_03  C34  N43  C35  C39  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
 PCM  plan-1  O31  0.020
 PCM  plan-1  C32  0.020
 PCM  plan-1  O33  0.020
 PCM  plan-1  N43  0.020
 PCM  plan-2  C1   0.020
 PCM  plan-2  C2   0.020
 PCM  plan-2  C3   0.020
 PCM  plan-2  C4   0.020
 PCM  plan-2  C5   0.020
 PCM  plan-2  C6   0.020
 PCM  plan-2  C7   0.020
 PCM  plan-2  H1   0.020
 PCM  plan-2  H2   0.020
 PCM  plan-2  H3   0.020
 PCM  plan-2  H5   0.020
 PCM  plan-2  H6   0.020
 PCM  plan-3  C24  0.020
 PCM  plan-3  C25  0.020
 PCM  plan-3  C26  0.020
 PCM  plan-3  C27  0.020
 PCM  plan-3  C28  0.020
 PCM  plan-3  C29  0.020
 PCM  plan-3  C30  0.020
 PCM  plan-3  H25  0.020
 PCM  plan-3  H26  0.020
 PCM  plan-3  H28  0.020
 PCM  plan-3  H29  0.020
 PCM  plan-3  H24  0.020
 PCM  plan-4  C21  0.020
 PCM  plan-4  C34  0.020
 PCM  plan-4  O40  0.020
 PCM  plan-4  N41  0.020
 PCM  plan-4  C42  0.020
 PCM  plan-4  C39  0.020
 PCM  plan-5  C11  0.020
 PCM  plan-5  C16  0.020
 PCM  plan-5  O17  0.020
 PCM  plan-5  N18  0.020
 PCM  plan-5  C19  0.020
 PCM  plan-5  HN8  0.020
 PCM  plan-6  C19  0.020
 PCM  plan-6  C22  0.020
 PCM  plan-6  O23  0.020
 PCM  plan-6  C42  0.020
 PCM  plan-7  O8   0.020
 PCM  plan-7  C9   0.020
 PCM  plan-7  O10  0.020
 PCM  plan-7  N20  0.020

