# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 03:54:52 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (3R,4R)-4-{4-[3-(benzyloxy)propoxy]phenyl}-3-(naphthalen-2-ylmethoxy)piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(COCc1ccccc1)COc2ccc(cc2)[C@H]3CCNC[C@@H]3OCc4ccc5ccccc5c4
#
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
 BNP  BNP  (3R,4R)-4-{4-[3-(benzyloxy)propoxy]phenyl}-3-(naphthalen-2-ylmethoxy)piperidine  ligand  71  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BNP
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
 BNP  O1    O  O2    0  -0.462    4.6899   1.0515   0.5324
 BNP  C1    C  CH1   0   0.181    4.8253   2.4462   0.6842
 BNP  C2    C  CH1   0  -0.368    4.1863   3.1375  -0.5221
 BNP  C3    C  CR6   0   0.141    2.7467   2.7263  -0.6892
 BNP  C4    C  CR16  0  -0.346    2.3314   2.0539  -1.8356
 BNP  C5    C  CR16  0  -0.350    1.0337   1.5998  -1.9827
 BNP  C6    C  CR6   0   0.427    0.1030   1.8021  -0.9655
 BNP  O2    O  O2    0  -0.502   -1.1270   1.2819  -1.1700
 BNP  C8    C  CH2   0  -0.134   -2.0513   1.2643  -0.0977
 BNP  C9    C  CH2   0  -0.532   -3.2310   0.4117  -0.5183
 BNP  C10   C  CH2   0  -0.135   -4.2827   0.3663   0.5734
 BNP  O3    O  O2    0  -0.410   -5.3389  -0.4613   0.1492
 BNP  C11   C  CH2   0  -0.217   -6.3683  -0.5605   1.1079
 BNP  C12   C  CR6   0   0.104   -7.4377  -1.4652   0.5692
 BNP  C13   C  CR16  0  -0.350   -7.2112  -2.8374   0.4762
 BNP  C14   C  CR16  0  -0.186   -8.1847  -3.6805  -0.0390
 BNP  C15   C  CR16  0  -0.224   -9.3993  -3.1597  -0.4704
 BNP  C16   C  CR16  0  -0.328   -8.6528  -0.9536   0.1315
 BNP  C17   C  CR16  0  -0.225   -9.6319  -1.7946  -0.3836
 BNP  C18   C  CR16  0  -0.363    0.4876   2.4975   0.1779
 BNP  C19   C  CR16  0  -0.278    1.7972   2.9491   0.3011
 BNP  C20   C  CH2   0  -0.405    4.3897   4.6507  -0.3985
 BNP  C21   C  CH2   0  -0.328    5.8661   4.9746  -0.2142
 BNP  N0    N  NH1   0  -0.561    6.3786   4.2861   0.9568
 BNP  C22   C  CH2   0  -0.334    6.2910   2.8457   0.8113
 BNP  C23   C  CH2   0  -0.227    4.2375   0.3573   1.6729
 BNP  C24   C  CR6   0   0.120    3.6148  -0.9379   1.2340
 BNP  C33   C  CR16  0  -0.339    2.4236  -0.9237   0.5534
 BNP  C25   C  CR16  0  -0.327    4.2452  -2.1737   1.4944
 BNP  C26   C  CR16  0  -0.184    3.6776  -3.3513   1.0892
 BNP  C27   C  CR66  0  -0.056    2.4467  -3.3580   0.3960
 BNP  C28   C  CR16  0  -0.232    1.8267  -4.5572  -0.0291
 BNP  C29   C  CR16  0  -0.294    0.6318  -4.5272  -0.6930
 BNP  C30   C  CR66  0   0.210    1.8102  -2.1191   0.1224
 BNP  C31   C  CR16  0  -0.389    0.5755  -2.1202  -0.5709
 BNP  C32   C  CR16  0  -0.233   -0.0004  -3.2948  -0.9681
 BNP  H1    H  HCH1  0   0.103    4.3107   2.7883   1.5936
 BNP  H2    H  HCH1  0   0.265    4.7348   2.8055  -1.4133
 BNP  H4    H  HCR6  0   0.228    3.0449   1.8654  -2.6288
 BNP  H5    H  HCR6  0   0.254    0.7380   1.0651  -2.8769
 BNP  H81   H  HCH2  0   0.236   -2.3768   2.2831   0.1433
 BNP  H82   H  HCH2  0   0.179   -1.5838   0.8478   0.8023
 BNP  H91   H  HCH2  0   0.270   -2.8879  -0.6035  -0.7354
 BNP  H92   H  HCH2  0   0.207   -3.6702   0.8170  -1.4338
 BNP  H101  H  HCH2  0   0.194   -3.8444  -0.0150   1.5072
 BNP  H102  H  HCH2  0   0.187   -4.6486   1.3804   0.7886
 BNP  H111  H  HCH2  0   0.227   -5.9746  -0.9614   2.0519
 BNP  H112  H  HCH2  0   0.171   -6.7869   0.4291   1.3341
 BNP  H13   H  HCR6  0   0.252   -6.2708  -3.2510   0.8207
 BNP  H14   H  HCR6  0   0.266   -7.9985  -4.7450  -0.1001
 BNP  H15   H  HCR6  0   0.208  -10.1627  -3.8172  -0.8661
 BNP  H16   H  HCR6  0   0.249   -8.8394   0.1121   0.1936
 BNP  H17   H  HCR6  0   0.257  -10.5749  -1.3822  -0.7178
 BNP  H18   H  HCR6  0   0.286   -0.2100   2.6913   0.9823
 BNP  H19   H  HCR6  0   0.235    2.0731   3.4747   1.2081
 BNP  H201  H  HCH2  0   0.232    4.0084   5.1510  -1.2910
 BNP  H202  H  HCH2  0   0.220    3.8240   5.0374   0.4546
 BNP  H211  H  HCH2  0   0.239    6.4051   4.6946  -1.1352
 BNP  H212  H  HCH2  0   0.220    6.0003   6.0494  -0.0793
 BNP  HN0   H  HNH1  0   0.370    7.3398   4.5533   1.1198
 BNP  H221  H  HCH2  0   0.165    6.8368   2.4686  -0.0705
 BNP  H222  H  HCH2  0   0.183    6.7278   2.3694   1.6927
 BNP  H231  H  HCH2  0   0.251    5.0550   0.1685   2.3811
 BNP  H232  H  HCH2  0   0.256    3.4845   0.9514   2.2060
 BNP  H33   H  HCR6  0   0.260    1.9351   0.0216   0.3433
 BNP  H25   H  HCR6  0   0.221    5.1890  -2.1860   2.0266
 BNP  H26   H  HCR6  0   0.263    4.1701  -4.2941   1.2951
 BNP  H28   H  HCR6  0   0.264    2.3135  -5.5024   0.1792
 BNP  H29   H  HCR6  0   0.236    0.1646  -5.4502  -1.0107
 BNP  H31   H  HCR6  0   0.208    0.0924  -1.1740  -0.7836
 BNP  H32   H  HCR6  0   0.276   -0.9444  -3.2854  -1.4979

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
 BNP  O1   C1    single    1.409  0.020  1.409
 BNP  O1   C23   single    1.410  0.020  1.410
 BNP  C1   C2    single    1.530  0.020  1.530
 BNP  C1   C22   single    1.524  0.020  1.524
 BNP  C1   H1    single    0.970  0.020  1.090
 BNP  C2   C3    single    1.507  0.020  1.507
 BNP  C2   C20   single    1.532  0.020  1.532
 BNP  C2   H2    single    0.970  0.020  1.090
 BNP  C3   C4    aromatic  1.392  0.020  1.392
 BNP  C3   C19   aromatic  1.390  0.020  1.390
 BNP  C4   C5    aromatic  1.383  0.020  1.383
 BNP  C4   H4    single    0.930  0.020  1.080
 BNP  C5   C6    aromatic  1.394  0.020  1.394
 BNP  C5   H5    single    0.930  0.020  1.080
 BNP  C6   O2    single    1.351  0.020  1.351
 BNP  C6   C18   aromatic  1.392  0.020  1.392
 BNP  O2   C8    single    1.416  0.020  1.416
 BNP  C8   C9    single    1.515  0.020  1.515
 BNP  C8   H81   single    0.970  0.020  1.090
 BNP  C8   H82   single    0.970  0.020  1.090
 BNP  C9   C10   single    1.517  0.020  1.517
 BNP  C9   H91   single    0.970  0.020  1.090
 BNP  C9   H92   single    0.970  0.020  1.090
 BNP  C10  O3    single    1.407  0.020  1.407
 BNP  C10  H101  single    0.970  0.020  1.090
 BNP  C10  H102  single    0.970  0.020  1.090
 BNP  O3   C11   single    1.410  0.020  1.410
 BNP  C11  C12   single    1.501  0.020  1.501
 BNP  C11  H111  single    0.970  0.020  1.090
 BNP  C11  H112  single    0.970  0.020  1.090
 BNP  C12  C13   aromatic  1.394  0.020  1.394
 BNP  C12  C16   aromatic  1.389  0.020  1.389
 BNP  C13  C14   aromatic  1.387  0.020  1.387
 BNP  C13  H13   single    0.930  0.020  1.080
 BNP  C14  C15   aromatic  1.390  0.020  1.390
 BNP  C14  H14   single    0.930  0.020  1.080
 BNP  C15  C17   aromatic  1.388  0.020  1.388
 BNP  C15  H15   single    0.930  0.020  1.080
 BNP  C16  C17   aromatic  1.390  0.020  1.390
 BNP  C16  H16   single    0.930  0.020  1.080
 BNP  C17  H17   single    0.930  0.020  1.080
 BNP  C18  C19   aromatic  1.391  0.020  1.391
 BNP  C18  H18   single    0.930  0.020  1.080
 BNP  C19  H19   single    0.930  0.020  1.080
 BNP  C20  C21   single    1.523  0.020  1.523
 BNP  C20  H201  single    0.970  0.020  1.090
 BNP  C20  H202  single    0.970  0.020  1.090
 BNP  C21  N0    single    1.452  0.020  1.452
 BNP  C21  H211  single    0.970  0.020  1.090
 BNP  C21  H212  single    0.970  0.020  1.090
 BNP  N0   C22   single    1.450  0.020  1.450
 BNP  N0   HN0   single    0.890  0.020  1.040
 BNP  C22  H221  single    0.970  0.020  1.090
 BNP  C22  H222  single    0.970  0.020  1.090
 BNP  C23  C24   single    1.503  0.020  1.503
 BNP  C23  H231  single    0.970  0.020  1.090
 BNP  C23  H232  single    0.970  0.020  1.090
 BNP  C24  C33   aromatic  1.372  0.020  1.372
 BNP  C24  C25   aromatic  1.411  0.020  1.411
 BNP  C33  C30   aromatic  1.411  0.020  1.411
 BNP  C33  H33   single    0.930  0.020  1.080
 BNP  C25  C26   aromatic  1.369  0.020  1.369
 BNP  C25  H25   single    0.930  0.020  1.080
 BNP  C26  C27   aromatic  1.413  0.020  1.413
 BNP  C26  H26   single    0.930  0.020  1.080
 BNP  C27  C28   aromatic  1.415  0.020  1.415
 BNP  C27  C30   aromatic  1.419  0.020  1.419
 BNP  C28  C29   aromatic  1.367  0.020  1.367
 BNP  C28  H28   single    0.930  0.020  1.080
 BNP  C29  C32   aromatic  1.412  0.020  1.412
 BNP  C29  H29   single    0.930  0.020  1.080
 BNP  C30  C31   aromatic  1.416  0.020  1.416
 BNP  C31  C32   aromatic  1.367  0.020  1.367
 BNP  C31  H31   single    0.930  0.020  1.080
 BNP  C32  H32   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
 BNP  C23   O1   C1    115.53  3.000
 BNP  H1    C1   C22   107.43  3.000
 BNP  H1    C1   C2    108.42  3.000
 BNP  C22   C1   C2    110.42  3.000
 BNP  H1    C1   O1    110.61  3.000
 BNP  C22   C1   O1    111.14  3.000
 BNP  C2    C1   O1    108.78  3.000
 BNP  H2    C2   C20   107.33  3.000
 BNP  H2    C2   C3    107.75  3.000
 BNP  C20   C2   C3    113.92  3.000
 BNP  H2    C2   C1    107.14  3.000
 BNP  C20   C2   C1    109.10  3.000
 BNP  C3    C2   C1    111.30  3.000
 BNP  C19   C3   C4    117.40  3.000
 BNP  C19   C3   C2    122.01  3.000
 BNP  C4    C3   C2    120.54  3.000
 BNP  H4    C4   C5    118.88  3.000
 BNP  H4    C4   C3    119.37  3.000
 BNP  C5    C4   C3    121.74  3.000
 BNP  H5    C5   C6    119.48  3.000
 BNP  H5    C5   C4    120.41  3.000
 BNP  C6    C5   C4    120.10  3.000
 BNP  C18   C6   O2    124.62  3.000
 BNP  C18   C6   C5    119.17  3.000
 BNP  O2    C6   C5    116.21  3.000
 BNP  C8    O2   C6    118.98  3.000
 BNP  H82   C8   H81   107.40  3.000
 BNP  H82   C8   C9    110.25  3.000
 BNP  H81   C8   C9    110.66  3.000
 BNP  H82   C8   O2    110.37  3.000
 BNP  H81   C8   O2    110.41  3.000
 BNP  C9    C8   O2    107.76  3.000
 BNP  H92   C9   H91   107.70  3.000
 BNP  H92   C9   C10   109.59  3.000
 BNP  H91   C9   C10   109.43  3.000
 BNP  H92   C9   C8    109.68  3.000
 BNP  H91   C9   C8    109.47  3.000
 BNP  C10   C9   C8    110.91  3.000
 BNP  H102  C10  H101  106.64  3.000
 BNP  H102  C10  O3    110.59  3.000
 BNP  H101  C10  O3    110.56  3.000
 BNP  H102  C10  C9    110.13  3.000
 BNP  H101  C10  C9    110.20  3.000
 BNP  O3    C10  C9    108.73  3.000
 BNP  C11   O3   C10   112.60  3.000
 BNP  H112  C11  H111  106.77  3.000
 BNP  H112  C11  C12   110.22  3.000
 BNP  H111  C11  C12   110.11  3.000
 BNP  H112  C11  O3    110.79  3.000
 BNP  H111  C11  O3    110.38  3.000
 BNP  C12   C11  O3    108.57  3.000
 BNP  C16   C12  C13   118.92  3.000
 BNP  C16   C12  C11   120.95  3.000
 BNP  C13   C12  C11   120.11  3.000
 BNP  H13   C13  C14   119.68  3.000
 BNP  H13   C13  C12   119.71  3.000
 BNP  C14   C13  C12   120.61  3.000
 BNP  H14   C14  C15   120.07  3.000
 BNP  H14   C14  C13   119.87  3.000
 BNP  C15   C14  C13   120.05  3.000
 BNP  H15   C15  C17   120.14  3.000
 BNP  H15   C15  C14   120.14  3.000
 BNP  C17   C15  C14   119.71  3.000
 BNP  H16   C16  C17   119.68  3.000
 BNP  H16   C16  C12   119.65  3.000
 BNP  C17   C16  C12   120.67  3.000
 BNP  H17   C17  C16   119.86  3.000
 BNP  H17   C17  C15   120.11  3.000
 BNP  C16   C17  C15   120.03  3.000
 BNP  H18   C18  C19   118.88  3.000
 BNP  H18   C18  C6    121.45  3.000
 BNP  C19   C18  C6    119.67  3.000
 BNP  H19   C19  C18   118.12  3.000
 BNP  H19   C19  C3    120.00  3.000
 BNP  C18   C19  C3    121.88  3.000
 BNP  H202  C20  H201  107.14  3.000
 BNP  H202  C20  C21   109.38  3.000
 BNP  H201  C20  C21   109.88  3.000
 BNP  H202  C20  C2    110.08  3.000
 BNP  H201  C20  C2    109.89  3.000
 BNP  C21   C20  C2    110.40  3.000
 BNP  H212  C21  H211  107.04  3.000
 BNP  H212  C21  N0    108.89  3.000
 BNP  H211  C21  N0    112.36  3.000
 BNP  H212  C21  C20   110.10  3.000
 BNP  H211  C21  C20   108.59  3.000
 BNP  N0    C21  C20   109.82  3.000
 BNP  HN0   N0   C22   109.64  3.000
 BNP  HN0   N0   C21   109.90  3.000
 BNP  C22   N0   C21   111.63  3.000
 BNP  H222  C22  H221  107.33  3.000
 BNP  H222  C22  N0    109.13  3.000
 BNP  H221  C22  N0    112.93  3.000
 BNP  H222  C22  C1    109.72  3.000
 BNP  H221  C22  C1    108.62  3.000
 BNP  N0    C22  C1    109.07  3.000
 BNP  H232  C23  H231  106.89  3.000
 BNP  H232  C23  C24   108.92  3.000
 BNP  H231  C23  C24   110.41  3.000
 BNP  H232  C23  O1    110.28  3.000
 BNP  H231  C23  O1    111.57  3.000
 BNP  C24   C23  O1    108.73  3.000
 BNP  C25   C24  C33   119.23  3.000
 BNP  C25   C24  C23   121.04  3.000
 BNP  C33   C24  C23   119.72  3.000
 BNP  H33   C33  C30   118.91  3.000
 BNP  H33   C33  C24   119.75  3.000
 BNP  C30   C33  C24   121.34  3.000
 BNP  H25   C25  C26   119.79  3.000
 BNP  H25   C25  C24   119.31  3.000
 BNP  C26   C25  C24   120.90  3.000
 BNP  H26   C26  C27   119.03  3.000
 BNP  H26   C26  C25   120.26  3.000
 BNP  C27   C26  C25   120.70  3.000
 BNP  C30   C27  C28   119.03  3.000
 BNP  C30   C27  C26   118.76  3.000
 BNP  C28   C27  C26   122.21  3.000
 BNP  H28   C28  C29   120.34  3.000
 BNP  H28   C28  C27   118.99  3.000
 BNP  C29   C28  C27   120.67  3.000
 BNP  H29   C29  C32   119.60  3.000
 BNP  H29   C29  C28   120.07  3.000
 BNP  C32   C29  C28   120.33  3.000
 BNP  C31   C30  C27   118.99  3.000
 BNP  C31   C30  C33   121.95  3.000
 BNP  C27   C30  C33   119.05  3.000
 BNP  H31   C31  C32   120.36  3.000
 BNP  H31   C31  C30   118.96  3.000
 BNP  C32   C31  C30   120.68  3.000
 BNP  H32   C32  C31   120.14  3.000
 BNP  H32   C32  C29   119.56  3.000
 BNP  C31   C32  C29   120.31  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
 BNP  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 BNP  CONST_02  C6   C18  C19  C3      0.00   0.0  0
 BNP  CONST_03  C18  C19  C3   C4      0.00   0.0  0
 BNP  CONST_04  C18  C6   C5   C4      0.00   0.0  0
 BNP  CONST_05  C19  C3   C4   C5      0.00   0.0  0
 BNP  CONST_06  C19  C18  C6   C5      0.00   0.0  0
 BNP  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 BNP  CONST_08  C15  C17  C16  C12     0.00   0.0  0
 BNP  CONST_09  C17  C16  C12  C13     0.00   0.0  0
 BNP  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 BNP  CONST_11  C16  C12  C13  C14     0.00   0.0  0
 BNP  CONST_12  C16  C17  C15  C14     0.00   0.0  0
 BNP  CONST_13  C27  C30  C33  C24     0.00   0.0  0
 BNP  CONST_14  C31  C30  C33  C24   180.00   0.0  0
 BNP  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 BNP  CONST_16  C26  C25  C24  C33     0.00   0.0  0
 BNP  CONST_17  C26  C27  C30  C33     0.00   0.0  0
 BNP  CONST_18  C28  C27  C30  C33   180.00   0.0  0
 BNP  CONST_19  C32  C31  C30  C33   180.00   0.0  0
 BNP  CONST_20  C30  C33  C24  C25     0.00   0.0  0
 BNP  CONST_21  C28  C27  C26  C25   180.00   0.0  0
 BNP  CONST_22  C30  C27  C26  C25     0.00   0.0  0
 BNP  CONST_23  C29  C28  C27  C26   180.00   0.0  0
 BNP  CONST_24  C31  C30  C27  C26   180.00   0.0  0
 BNP  CONST_25  C32  C29  C28  C27     0.00   0.0  0
 BNP  CONST_26  C32  C31  C30  C27     0.00   0.0  0
 BNP  CONST_27  C31  C30  C27  C28     0.00   0.0  0
 BNP  CONST_28  C31  C32  C29  C28     0.00   0.0  0
 BNP  CONST_29  C30  C27  C28  C29     0.00   0.0  0
 BNP  CONST_30  C30  C31  C32  C29     0.00   0.0  0
 BNP  CONST_31  C5   C4   C3   C2    180.00   0.0  0
 BNP  CONST_32  C18  C19  C3   C2    180.00   0.0  0
 BNP  CONST_33  O2   C6   C5   C4    180.00   0.0  0
 BNP  CONST_34  C19  C18  C6   O2    180.00   0.0  0
 BNP  CONST_35  C14  C13  C12  C11   180.00   0.0  0
 BNP  CONST_36  C17  C16  C12  C11   180.00   0.0  0
 BNP  CONST_37  C30  C33  C24  C23   180.00   0.0  0
 BNP  CONST_38  C26  C25  C24  C23   180.00   0.0  0
 BNP  CONST_39  H4   C4   C3   C2      0.00   0.0  0
 BNP  CONST_40  H19  C19  C3   C2      0.00   0.0  0
 BNP  CONST_41  H5   C5   C4   C3    180.00   0.0  0
 BNP  CONST_42  H18  C18  C19  C3    180.00   0.0  0
 BNP  CONST_43  H14  C14  C13  C12   180.00   0.0  0
 BNP  CONST_44  H17  C17  C16  C12   180.00   0.0  0
 BNP  CONST_45  H16  C16  C12  C13   180.00   0.0  0
 BNP  CONST_46  H15  C15  C14  C13   180.00   0.0  0
 BNP  CONST_47  H13  C13  C14  C15   180.00   0.0  0
 BNP  CONST_48  H26  C26  C25  C24   180.00   0.0  0
 BNP  CONST_49  H25  C25  C24  C33   180.00   0.0  0
 BNP  CONST_50  H31  C31  C30  C33     0.00   0.0  0
 BNP  CONST_51  H33  C33  C24  C25   180.00   0.0  0
 BNP  CONST_52  H28  C28  C27  C26     0.00   0.0  0
 BNP  CONST_53  H29  C29  C28  C27   180.00   0.0  0
 BNP  CONST_54  H32  C32  C29  C28   180.00   0.0  0
 BNP  Var_01    C21  N0   C22  C1    -62.70  30.0  1
 BNP  Var_02    N0   C21  C20  C2    -57.44  30.0  1
 BNP  Var_03    C22  N0   C21  C20    62.27  30.0  1
 BNP  Var_04    C33  C24  C23  O1    -69.57  30.0  2
 BNP  Var_05    C24  C23  O1   C1    156.86  30.0  3
 BNP  Var_06    C18  C6   O2   C8     -9.23  30.0  1
 BNP  Var_07    C13  C12  C11  O3     71.92  30.0  2
 BNP  Var_08    C9   C8   O2   C6   -169.74  30.0  3
 BNP  Var_09    C12  C11  O3   C10  -179.67  30.0  3
 BNP  Var_10    C10  C9   C8   O2   -178.88  30.0  3
 BNP  Var_11    O3   C10  C9   C8   -178.57  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
 BNP  chir_01  C1  O1   C2  C22  positiv
 BNP  chir_02  C2  C20  C3  C1   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
 BNP  plan-1  C2   0.020
 BNP  plan-1  C3   0.020
 BNP  plan-1  C4   0.020
 BNP  plan-1  C5   0.020
 BNP  plan-1  C6   0.020
 BNP  plan-1  O2   0.020
 BNP  plan-1  C18  0.020
 BNP  plan-1  C19  0.020
 BNP  plan-1  H4   0.020
 BNP  plan-1  H5   0.020
 BNP  plan-1  H18  0.020
 BNP  plan-1  H19  0.020
 BNP  plan-2  C11  0.020
 BNP  plan-2  C12  0.020
 BNP  plan-2  C13  0.020
 BNP  plan-2  C14  0.020
 BNP  plan-2  C15  0.020
 BNP  plan-2  C16  0.020
 BNP  plan-2  C17  0.020
 BNP  plan-2  H13  0.020
 BNP  plan-2  H14  0.020
 BNP  plan-2  H15  0.020
 BNP  plan-2  H16  0.020
 BNP  plan-2  H17  0.020
 BNP  plan-3  C23  0.020
 BNP  plan-3  C24  0.020
 BNP  plan-3  C33  0.020
 BNP  plan-3  C25  0.020
 BNP  plan-3  C26  0.020
 BNP  plan-3  C27  0.020
 BNP  plan-3  C28  0.020
 BNP  plan-3  C29  0.020
 BNP  plan-3  C30  0.020
 BNP  plan-3  C31  0.020
 BNP  plan-3  C32  0.020
 BNP  plan-3  H33  0.020
 BNP  plan-3  H25  0.020
 BNP  plan-3  H26  0.020
 BNP  plan-3  H28  0.020
 BNP  plan-3  H29  0.020
 BNP  plan-3  H31  0.020
 BNP  plan-3  H32  0.020

