# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun 15 23:43:05 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: (1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4
#
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
 001  001  '(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate'  ligand  87  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_001
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
 001  C01   C  CR6   0  -0.088   0.6372  -0.6750  -3.3147
 001  C02   C  CR16  0  -0.441   1.3372   0.2240  -2.5234
 001  C03   C  CR6   0   0.355   2.5402   0.7483  -2.9891
 001  C04   C  CR6   0   0.183   3.0200   0.3848  -4.2494
 001  C05   C  CR6   0   0.350   2.2865  -0.4989  -5.0467
 001  C06   C  CR16  0  -0.451   1.0919  -1.0379  -4.5751
 001  O03   O  O2    0  -0.461   3.3118   1.5931  -2.2892
 001  C07   C  CH3   0  -0.443   2.9056   1.9424  -0.9792
 001  O04   O  O2    0  -0.479   4.2077   0.8667  -4.6903
 001  C08   C  CH3   0  -0.410   4.1154   2.1042  -5.3868
 001  O05   O  O2    0  -0.460   2.8226  -0.7785  -6.2441
 001  C09   C  CH3   0  -0.442   2.1229  -1.6516  -7.1103
 001  C10   C  CT    0   0.744  -0.6815  -1.2069  -2.8263
 001  F10   F  F     0  -0.328  -1.6694  -0.3853  -3.2581
 001  F11   F  F     0  -0.339  -0.9567  -2.4254  -3.3761
 001  C11   C  C     0   0.433  -0.8457  -1.3363  -1.2912
 001  O11   O  O     0  -0.443  -1.8524  -0.8832  -0.7846
 001  N12   N  NT    0  -0.490   0.1604  -1.8964  -0.5859
 001  C12   C  CH2   0  -0.310   1.0083  -2.9479  -1.1616
 001  C13   C  CH2   0  -0.442   2.3256  -3.1008  -0.4324
 001  C14   C  CH2   0  -0.448   2.0867  -3.3263   1.0481
 001  C15   C  CH2   0  -0.474   1.3213  -2.1388   1.6016
 001  C16   C  CH1   0  -0.141  -0.0026  -1.8802   0.8645
 001  C17   C  C     0   0.589  -0.4595  -0.5059   1.3357
 001  O17   O  O     0  -0.441  -0.0360   0.5320   0.8954
 001  O18   O  O2    0  -0.465  -1.2670  -0.6264   2.3734
 001  C18   C  CH1   0   0.008  -1.7525   0.5380   3.0789
 001  C19   C  CH2   0  -0.429  -0.9593   0.7215   4.3625
 001  C20   C  CH2   0  -0.426   0.5246   1.0085   4.1689
 001  C21   C  CH2   0  -0.509   1.2212   1.3131   5.4966
 001  C22   C  CR6   0   0.039   2.6871   1.5673   5.3092
 001  C23   C  CR16  0  -0.108   3.6171   0.5389   5.4350
 001  N23   N  N     0  -0.402   4.9222   0.6819   5.2404
 001  C24   C  CR16  0  -0.077   5.3706   1.8854   4.9032
 001  C25   C  CR16  0  -0.318   4.5393   2.9853   4.7509
 001  C26   C  CR16  0  -0.196   3.1789   2.8198   4.9570
 001  C27   C  CH2   0  -0.432  -3.2303   0.2960   3.3390
 001  C28   C  CH2   0  -0.428  -4.0846   0.3129   2.0780
 001  C29   C  CH2   0  -0.509  -5.5474  -0.0279   2.3662
 001  C30   C  CR6   0   0.139  -6.3976   0.0641   1.1307
 001  C31   C  CR16  0  -0.312  -6.5759  -1.0419   0.3020
 001  C32   C  CR16  0  -0.240  -7.3265  -0.9478  -0.8627
 001  C33   C  CR16  0  -0.275  -7.9117   0.2603  -1.2196
 001  C34   C  CR16  0  -0.240  -7.7400   1.3709  -0.4029
 001  C35   C  CR16  0  -0.313  -6.9883   1.2709   0.7604
 001  H021  H  HCR6  0   0.299   0.9700   0.4912  -1.5424
 001  H061  H  HCR6  0   0.293   0.5289  -1.7345  -5.1792
 001  H071  H  HCH3  0   0.265   3.6841   2.5861  -0.5781
 001  H072  H  HCH3  0   0.232   1.9602   2.4903  -0.9778
 001  H073  H  HCH3  0   0.228   2.8041   1.0645  -0.3354
 001  H081  H  HCH3  0   0.239   5.1247   2.3773  -5.6886
 001  H082  H  HCH3  0   0.224   3.4929   2.0195  -6.2806
 001  H083  H  HCH3  0   0.224   3.7136   2.8966  -4.7512
 001  H091  H  HCH3  0   0.264   2.7137  -1.7189  -8.0202
 001  H092  H  HCH3  0   0.232   2.0196  -2.6527  -6.6846
 001  H093  H  HCH3  0   0.232   1.1311  -1.2678  -7.3608
 001  H121  H  HCH2  0   0.255   0.4626  -3.8971  -1.1291
 001  H122  H  HCH2  0   0.274   1.2103  -2.7291  -2.2057
 001  H131  H  HCH2  0   0.253   2.8609  -3.9385  -0.8820
 001  H132  H  HCH2  0   0.232   2.9401  -2.2081  -0.5803
 001  H141  H  HCH2  0   0.228   1.5245  -4.2522   1.2034
 001  H142  H  HCH2  0   0.252   3.0302  -3.4335   1.5853
 001  H151  H  HCH2  0   0.264   1.0883  -2.2837   2.6578
 001  H152  H  HCH2  0   0.245   1.9535  -1.2491   1.5286
 001  H161  H  HCH1  0   0.281  -0.7339  -2.6381   1.1653
 001  H181  H  HCH1  0   0.240  -1.6323   1.4189   2.4427
 001  H191  H  HCH2  0   0.235  -1.4159   1.5582   4.8995
 001  H192  H  HCH2  0   0.231  -1.0875  -0.1590   5.0007
 001  H201  H  HCH2  0   0.227   1.0238   0.1525   3.7071
 001  H202  H  HCH2  0   0.233   0.6565   1.8509   3.4840
 001  H211  H  HCH2  0   0.247   0.7517   2.1823   5.9652
 001  H212  H  HCH2  0   0.245   1.0780   0.4727   6.1808
 001  H231  H  HCR6  0   0.253   3.2786  -0.4553   5.7138
 001  H241  H  HCR6  0   0.261   6.4399   1.9814   4.7498
 001  H251  H  HCR6  0   0.269   4.9516   3.9473   4.4785
 001  H261  H  HCR6  0   0.264   2.5020   3.6594   4.8494
 001  H271  H  HCH2  0   0.230  -3.3514  -0.6533   3.8713
 001  H272  H  HCH2  0   0.235  -3.5819   1.0742   4.0219
 001  H281  H  HCH2  0   0.224  -4.0306   1.3054   1.6197
 001  H282  H  HCH2  0   0.240  -3.6914  -0.3885   1.3377
 001  H291  H  HCH2  0   0.239  -5.6063  -1.0372   2.7822
 001  H292  H  HCH2  0   0.238  -5.9334   0.6495   3.1331
 001  H311  H  HCR6  0   0.244  -6.1267  -1.9903   0.5751
 001  H321  H  HCR6  0   0.251  -7.4579  -1.8205  -1.4900
 001  H331  H  HCR6  0   0.252  -8.5003   0.3350  -2.1249
 001  H341  H  HCR6  0   0.252  -8.1950   2.3164  -0.6702
 001  H351  H  HCR6  0   0.244  -6.8608   2.1427   1.3925

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
 001  C01  C02   aromatic  1.387  0.020  1.387
 001  C01  C06   aromatic  1.388  0.020  1.388
 001  C01  C10   single    1.503  0.020  1.503
 001  C02  C03   aromatic  1.392  0.020  1.392
 001  C02  H021  single    0.930  0.020  1.080
 001  C03  C04   aromatic  1.397  0.020  1.397
 001  C03  O03   single    1.341  0.020  1.341
 001  C04  C05   aromatic  1.398  0.020  1.398
 001  C04  O04   single    1.356  0.020  1.356
 001  C05  C06   aromatic  1.393  0.020  1.393
 001  C05  O05   single    1.341  0.020  1.341
 001  C06  H061  single    0.930  0.020  1.080
 001  O03  C07   single    1.415  0.020  1.415
 001  C07  H071  single    0.970  0.020  1.090
 001  C07  H072  single    0.970  0.020  1.090
 001  C07  H073  single    0.970  0.020  1.090
 001  O04  C08   single    1.423  0.020  1.423
 001  C08  H081  single    0.970  0.020  1.090
 001  C08  H082  single    0.970  0.020  1.090
 001  C08  H083  single    0.970  0.020  1.090
 001  O05  C09   single    1.415  0.020  1.415
 001  C09  H091  single    0.970  0.020  1.090
 001  C09  H092  single    0.970  0.020  1.090
 001  C09  H093  single    0.970  0.020  1.090
 001  C10  F10   single    1.356  0.020  1.356
 001  C10  F11   single    1.365  0.020  1.365
 001  C10  C11   single    1.549  0.020  1.549
 001  C11  O11   double    1.215  0.020  1.215
 001  C11  N12   single    1.350  0.020  1.350
 001  N12  C12   single    1.468  0.020  1.468
 001  N12  C16   single    1.460  0.020  1.460
 001  C12  C13   single    1.513  0.020  1.513
 001  C12  H121  single    0.970  0.020  1.090
 001  C12  H122  single    0.970  0.020  1.090
 001  C13  C14   single    1.517  0.020  1.517
 001  C13  H131  single    0.970  0.020  1.090
 001  C13  H132  single    0.970  0.020  1.090
 001  C14  C15   single    1.517  0.020  1.517
 001  C14  H141  single    0.970  0.020  1.090
 001  C14  H142  single    0.970  0.020  1.090
 001  C15  C16   single    1.537  0.020  1.537
 001  C15  H151  single    0.970  0.020  1.090
 001  C15  H152  single    0.970  0.020  1.090
 001  C16  C17   single    1.523  0.020  1.523
 001  C16  H161  single    0.970  0.020  1.090
 001  C17  O17   double    1.204  0.020  1.204
 001  C17  O18   single    1.320  0.020  1.320
 001  O18  C18   single    1.445  0.020  1.445
 001  C18  C19   single    1.520  0.020  1.520
 001  C18  C27   single    1.520  0.020  1.520
 001  C18  H181  single    0.970  0.020  1.090
 001  C19  C20   single    1.524  0.020  1.524
 001  C19  H191  single    0.970  0.020  1.090
 001  C19  H192  single    0.970  0.020  1.090
 001  C20  C21   single    1.530  0.020  1.530
 001  C20  H201  single    0.970  0.020  1.090
 001  C20  H202  single    0.970  0.020  1.090
 001  C21  C22   single    1.500  0.020  1.500
 001  C21  H211  single    0.970  0.020  1.090
 001  C21  H212  single    0.970  0.020  1.090
 001  C22  C23   aromatic  1.392  0.020  1.392
 001  C22  C26   aromatic  1.391  0.020  1.391
 001  C23  N23   aromatic  1.327  0.020  1.327
 001  C23  H231  single    0.930  0.020  1.080
 001  N23  C24   aromatic  1.328  0.020  1.328
 001  C24  C25   aromatic  1.387  0.020  1.387
 001  C24  H241  single    0.930  0.020  1.080
 001  C25  C26   aromatic  1.386  0.020  1.386
 001  C25  H251  single    0.930  0.020  1.080
 001  C26  H261  single    0.930  0.020  1.080
 001  C27  C28   single    1.523  0.020  1.523
 001  C27  H271  single    0.970  0.020  1.090
 001  C27  H272  single    0.970  0.020  1.090
 001  C28  C29   single    1.529  0.020  1.529
 001  C28  H281  single    0.970  0.020  1.090
 001  C28  H282  single    0.970  0.020  1.090
 001  C29  C30   single    1.503  0.020  1.503
 001  C29  H291  single    0.970  0.020  1.090
 001  C29  H292  single    0.970  0.020  1.090
 001  C30  C31   aromatic  1.393  0.020  1.393
 001  C30  C35   aromatic  1.394  0.020  1.394
 001  C31  C32   aromatic  1.389  0.020  1.389
 001  C31  H311  single    0.930  0.020  1.080
 001  C32  C33   aromatic  1.389  0.020  1.389
 001  C32  H321  single    0.930  0.020  1.080
 001  C33  C34   aromatic  1.389  0.020  1.389
 001  C33  H331  single    0.930  0.020  1.080
 001  C34  C35   aromatic  1.389  0.020  1.389
 001  C34  H341  single    0.930  0.020  1.080
 001  C35  H351  single    0.930  0.020  1.080

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
 001  C10   C01  C06   119.32  3.000
 001  C10   C01  C02   119.12  3.000
 001  C06   C01  C02   121.47  3.000
 001  H021  C02  C03   120.26  3.000
 001  H021  C02  C01   120.43  3.000
 001  C03   C02  C01   119.28  3.000
 001  O03   C03  C04   115.93  3.000
 001  O03   C03  C02   124.03  3.000
 001  C04   C03  C02   120.04  3.000
 001  O04   C04  C05   119.93  3.000
 001  O04   C04  C03   120.13  3.000
 001  C05   C04  C03   119.93  3.000
 001  O05   C05  C06   124.36  3.000
 001  O05   C05  C04   115.54  3.000
 001  C06   C05  C04   120.09  3.000
 001  H061  C06  C05   120.47  3.000
 001  H061  C06  C01   120.38  3.000
 001  C05   C06  C01   119.16  3.000
 001  C07   O03  C03   118.26  3.000
 001  H073  C07  H072  108.75  3.000
 001  H073  C07  H071  108.95  3.000
 001  H072  C07  H071  108.80  3.000
 001  H073  C07  O03   111.93  3.000
 001  H072  C07  O03   111.91  3.000
 001  H071  C07  O03   106.39  3.000
 001  C08   O04  C04   114.30  3.000
 001  H083  C08  H082  108.83  3.000
 001  H083  C08  H081  108.69  3.000
 001  H082  C08  H081  108.73  3.000
 001  H083  C08  O04   111.71  3.000
 001  H082  C08  O04   111.71  3.000
 001  H081  C08  O04   107.08  3.000
 001  C09   O05  C05   118.52  3.000
 001  H093  C09  H092  108.98  3.000
 001  H093  C09  H091  108.86  3.000
 001  H092  C09  H091  108.71  3.000
 001  H093  C09  O05   111.87  3.000
 001  H092  C09  O05   111.93  3.000
 001  H091  C09  O05   106.38  3.000
 001  C11   C10  F11   107.65  3.000
 001  C11   C10  F10   106.80  3.000
 001  F11   C10  F10   105.42  3.000
 001  C11   C10  C01   116.38  3.000
 001  F11   C10  C01   111.22  3.000
 001  F10   C10  C01   108.74  3.000
 001  N12   C11  O11   123.67  3.000
 001  N12   C11  C10   118.25  3.000
 001  O11   C11  C10   118.03  3.000
 001  C16   N12  C12   117.52  3.000
 001  C16   N12  C11   115.55  3.000
 001  C12   N12  C11   121.50  3.000
 001  H122  C12  H121  107.21  3.000
 001  H122  C12  C13   108.77  3.000
 001  H121  C12  C13   109.37  3.000
 001  H122  C12  N12   109.89  3.000
 001  H121  C12  N12   108.74  3.000
 001  C13   C12  N12   112.71  3.000
 001  H132  C13  H131  107.17  3.000
 001  H132  C13  C14   109.99  3.000
 001  H131  C13  C14   111.43  3.000
 001  H132  C13  C12   109.96  3.000
 001  H131  C13  C12   107.83  3.000
 001  C14   C13  C12   110.38  3.000
 001  H142  C14  H141  106.93  3.000
 001  H142  C14  C15   109.48  3.000
 001  H141  C14  C15   110.57  3.000
 001  H142  C14  C13   111.04  3.000
 001  H141  C14  C13   110.20  3.000
 001  C15   C14  C13   108.62  3.000
 001  H152  C15  H151  107.21  3.000
 001  H152  C15  C16   109.21  3.000
 001  H151  C15  C16   107.61  3.000
 001  H152  C15  C14   108.70  3.000
 001  H151  C15  C14   110.91  3.000
 001  C16   C15  C14   113.03  3.000
 001  H161  C16  C17   109.82  3.000
 001  H161  C16  C15   109.08  3.000
 001  C17   C16  C15   105.18  3.000
 001  H161  C16  N12   109.86  3.000
 001  C17   C16  N12   110.55  3.000
 001  C15   C16  N12   112.24  3.000
 001  O18   C17  O17   125.52  3.000
 001  O18   C17  C16   110.14  3.000
 001  O17   C17  C16   123.99  3.000
 001  C18   O18  C17   121.03  3.000
 001  H181  C18  C27   109.56  3.000
 001  H181  C18  C19   109.68  3.000
 001  C27   C18  C19   112.46  3.000
 001  H181  C18  O18   109.16  3.000
 001  C27   C18  O18   106.37  3.000
 001  C19   C18  O18   109.52  3.000
 001  H192  C19  H191  106.27  3.000
 001  H192  C19  C20   109.85  3.000
 001  H191  C19  C20   108.95  3.000
 001  H192  C19  C18   109.51  3.000
 001  H191  C19  C18   106.80  3.000
 001  C20   C19  C18   115.06  3.000
 001  H202  C20  H201  106.47  3.000
 001  H202  C20  C21   109.58  3.000
 001  H201  C20  C21   108.33  3.000
 001  H202  C20  C19   110.01  3.000
 001  H201  C20  C19   110.54  3.000
 001  C21   C20  C19   111.75  3.000
 001  H212  C21  H211  106.66  3.000
 001  H212  C21  C22   109.67  3.000
 001  H211  C21  C22   109.79  3.000
 001  H212  C21  C20   109.30  3.000
 001  H211  C21  C20   109.55  3.000
 001  C22   C21  C20   111.74  3.000
 001  C26   C22  C23   116.86  3.000
 001  C26   C22  C21   122.00  3.000
 001  C23   C22  C21   121.10  3.000
 001  H231  C23  N23   116.27  3.000
 001  H231  C23  C22   119.40  3.000
 001  N23   C23  C22   124.33  3.000
 001  C24   N23  C23   117.84  3.000
 001  H241  C24  C25   120.35  3.000
 001  H241  C24  N23   116.69  3.000
 001  C25   C24  N23   122.97  3.000
 001  H251  C25  C26   121.19  3.000
 001  H251  C25  C24   120.30  3.000
 001  C26   C25  C24   118.51  3.000
 001  H261  C26  C25   120.39  3.000
 001  H261  C26  C22   120.12  3.000
 001  C25   C26  C22   119.49  3.000
 001  H272  C27  H271  106.13  3.000
 001  H272  C27  C28   109.19  3.000
 001  H271  C27  C28   110.48  3.000
 001  H272  C27  C18   107.84  3.000
 001  H271  C27  C18   109.19  3.000
 001  C28   C27  C18   113.69  3.000
 001  H282  C28  H281  106.30  3.000
 001  H282  C28  C29   109.19  3.000
 001  H281  C28  C29   109.15  3.000
 001  H282  C28  C27   110.60  3.000
 001  H281  C28  C27   109.20  3.000
 001  C29   C28  C27   112.21  3.000
 001  H292  C29  H291  106.62  3.000
 001  H292  C29  C30   109.81  3.000
 001  H291  C29  C30   109.81  3.000
 001  H292  C29  C28   109.38  3.000
 001  H291  C29  C28   109.20  3.000
 001  C30   C29  C28   111.88  3.000
 001  C35   C30  C31   118.36  3.000
 001  C35   C30  C29   120.75  3.000
 001  C31   C30  C29   120.85  3.000
 001  H311  C31  C32   119.62  3.000
 001  H311  C31  C30   119.44  3.000
 001  C32   C31  C30   120.94  3.000
 001  H321  C32  C33   120.08  3.000
 001  H321  C32  C31   119.79  3.000
 001  C33   C32  C31   120.14  3.000
 001  H331  C33  C34   120.25  3.000
 001  H331  C33  C32   120.26  3.000
 001  C34   C33  C32   119.49  3.000
 001  H341  C34  C35   119.82  3.000
 001  H341  C34  C33   120.06  3.000
 001  C35   C34  C33   120.12  3.000
 001  H351  C35  C34   119.61  3.000
 001  H351  C35  C30   119.43  3.000
 001  C34   C35  C30   120.96  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
 001  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 001  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 001  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 001  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 001  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 001  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 001  CONST_07  C24   N23  C23  C22     0.00   0.0  0
 001  CONST_08  C24   C25  C26  C22     0.00   0.0  0
 001  CONST_09  C25   C26  C22  C23     0.00   0.0  0
 001  CONST_10  C25   C24  N23  C23     0.00   0.0  0
 001  CONST_11  C26   C22  C23  N23     0.00   0.0  0
 001  CONST_12  C26   C25  C24  N23     0.00   0.0  0
 001  CONST_13  C33   C32  C31  C30     0.00   0.0  0
 001  CONST_14  C33   C34  C35  C30     0.00   0.0  0
 001  CONST_15  C34   C35  C30  C31     0.00   0.0  0
 001  CONST_16  C34   C33  C32  C31     0.00   0.0  0
 001  CONST_17  C35   C30  C31  C32     0.00   0.0  0
 001  CONST_18  C35   C34  C33  C32     0.00   0.0  0
 001  CONST_19  O03   C03  C02  C01   180.00   0.0  0
 001  CONST_20  O05   C05  C06  C01   180.00   0.0  0
 001  CONST_21  O04   C04  C03  C02   180.00   0.0  0
 001  CONST_22  C10   C01  C02  C03   180.00   0.0  0
 001  CONST_23  O05   C05  C04  C03   180.00   0.0  0
 001  CONST_24  O03   C03  C04  C05   180.00   0.0  0
 001  CONST_25  C10   C01  C06  C05   180.00   0.0  0
 001  CONST_26  O04   C04  C05  C06   180.00   0.0  0
 001  CONST_27  N23   C23  C22  C21   180.00   0.0  0
 001  CONST_28  C25   C26  C22  C21   180.00   0.0  0
 001  CONST_29  C32   C31  C30  C29   180.00   0.0  0
 001  CONST_30  C34   C35  C30  C29   180.00   0.0  0
 001  CONST_31  H061  C06  C01  C02   180.00   0.0  0
 001  CONST_32  H021  C02  C03  C04   180.00   0.0  0
 001  CONST_33  H251  C25  C26  C22   180.00   0.0  0
 001  CONST_34  H261  C26  C22  C23   180.00   0.0  0
 001  CONST_35  H241  C24  N23  C23   180.00   0.0  0
 001  CONST_36  H231  C23  N23  C24   180.00   0.0  0
 001  CONST_37  H321  C32  C31  C30   180.00   0.0  0
 001  CONST_38  H341  C34  C35  C30   180.00   0.0  0
 001  CONST_39  H351  C35  C30  C31   180.00   0.0  0
 001  CONST_40  H331  C33  C32  C31   180.00   0.0  0
 001  CONST_41  H311  C31  C32  C33   180.00   0.0  0
 001  CONST_43  C16   N12  C11  C10   180.00   0.0  0
 001  CONST_45  C16   N12  C11  O11     0.00   0.0  0
 001  Var_01    C14   C13  C12  N12    54.53  30.0  1
 001  Var_02    C15   C14  C13  C12   -59.30  30.0  1
 001  Var_03    C16   N12  C12  C13   -46.91  30.0  1
 001  Var_04    C16   C15  C14  C13    56.42  30.0  1
 001  Var_05    N12   C11  C10  C01   -46.08  30.0  3
 001  Var_06    F10   C10  C01  C02    90.02  30.0  2
 001  Var_07    C23   C22  C21  C20   -93.19  30.0  2
 001  Var_08    C31   C30  C29  C28    89.71  30.0  2
 001  Var_09    C22   C21  C20  C19   178.80  30.0  3
 001  Var_10    C30   C29  C28  C27   176.89  30.0  3
 001  Var_11    H071  C07  O03  C03   177.26  30.0  3
 001  Var_12    H081  C08  O04  C04  -179.75  30.0  3
 001  Var_13    H091  C09  O05  C05   178.63  30.0  3
 001  Var_14    C21   C20  C19  C18   174.49  30.0  3
 001  Var_15    C29   C28  C27  C18   176.10  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
 001  chir_01  C16  N12  C15  C17  negativ
 001  chir_02  C18  O18  C27  C19  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
 001  plan-1  C01   0.020
 001  plan-1  C02   0.020
 001  plan-1  C03   0.020
 001  plan-1  C04   0.020
 001  plan-1  C05   0.020
 001  plan-1  C06   0.020
 001  plan-1  O03   0.020
 001  plan-1  O04   0.020
 001  plan-1  O05   0.020
 001  plan-1  C10   0.020
 001  plan-1  H021  0.020
 001  plan-1  H061  0.020
 001  plan-2  C21   0.020
 001  plan-2  C22   0.020
 001  plan-2  C23   0.020
 001  plan-2  N23   0.020
 001  plan-2  C24   0.020
 001  plan-2  C25   0.020
 001  plan-2  C26   0.020
 001  plan-2  H231  0.020
 001  plan-2  H241  0.020
 001  plan-2  H251  0.020
 001  plan-2  H261  0.020
 001  plan-3  C29   0.020
 001  plan-3  C30   0.020
 001  plan-3  C31   0.020
 001  plan-3  C32   0.020
 001  plan-3  C33   0.020
 001  plan-3  C34   0.020
 001  plan-3  C35   0.020
 001  plan-3  H311  0.020
 001  plan-3  H321  0.020
 001  plan-3  H331  0.020
 001  plan-3  H341  0.020
 001  plan-3  H351  0.020
 001  plan-4  C10   0.020
 001  plan-4  C11   0.020
 001  plan-4  O11   0.020
 001  plan-4  N12   0.020
 001  plan-4  C12   0.020
 001  plan-4  C16   0.020
 001  plan-5  C16   0.020
 001  plan-5  C17   0.020
 001  plan-5  O17   0.020
 001  plan-5  O18   0.020

