# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 15:11:38 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: Nalpha-{4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1
#
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
 WVH  WVH  Nalpha-{4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide  ligand  73  44  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WVH
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
 WVH  O1    O  O     0  -0.440    4.5713  -2.1975  -1.0774
 WVH  C5    C  C     0   0.557    4.8605  -1.2560  -0.3723
 WVH  N1    N  NH1   0  -0.742    5.9554  -1.2013   0.4345
 WVH  C4    C  CR6   0   0.470    6.9766  -2.1279   0.5841
 WVH  C3    C  CR16  0  -0.419    8.0235  -1.7983   1.4481
 WVH  C2    C  CR16  0  -0.062    9.0619  -2.6918   1.6197
 WVH  N     N  N     0  -0.417    9.1354  -3.8698   1.0070
 WVH  C1    C  CR16  0  -0.069    8.1352  -4.1755   0.1905
 WVH  C     C  CR16  0  -0.377    7.0406  -3.3628  -0.0619
 WVH  C6    C  CH1   0  -0.202    4.0474   0.0379  -0.3728
 WVH  C24   C  CH2   0  -0.577    4.5775   0.9629  -1.4842
 WVH  C25   C  CR5   0   0.014    3.7892   2.2230  -1.5878
 WVH  C28   C  CR56  0   0.040    3.7502   3.2943  -0.6370
 WVH  C29   C  CR16  0  -0.379    4.4088   3.5440   0.5727
 WVH  C30   C  CR16  0  -0.267    4.1359   4.7141   1.2540
 WVH  C31   C  CR16  0  -0.283    3.2143   5.6472   0.7504
 WVH  C32   C  CR16  0  -0.303    2.5501   5.4292  -0.4412
 WVH  C27   C  CR56  0   0.356    2.8274   4.2460  -1.1247
 WVH  N5    N  NR15  0  -0.687    2.3364   3.7696  -2.3046
 WVH  C26   C  CR15  0  -0.087    2.9111   2.5621  -2.5797
 WVH  N2    N  NH1   0  -0.640    2.6589  -0.2377  -0.5894
 WVH  C7    C  C     0   0.553    1.9278  -0.8959   0.3305
 WVH  O     O  O     0  -0.483    2.4377  -1.3560   1.3427
 WVH  C8    C  CR6   0  -0.299    0.4750  -0.9790   0.0446
 WVH  C23   C  CR6   0   0.582   -0.2971  -2.0670   0.4365
 WVH  F2    F  F     0  -0.301    0.2993  -3.1239   1.0006
 WVH  C22   C  CR16  0  -0.526   -1.6556  -2.1436   0.2455
 WVH  C11   C  CR6   0   0.432   -2.3523  -1.0836  -0.3633
 WVH  C10   C  CR16  0  -0.369   -1.5887   0.0322  -0.7584
 WVH  C9    C  CR16  0  -0.248   -0.2231   0.0648  -0.5631
 WVH  N3    N  NT    0  -0.518   -3.7085  -1.1526  -0.5774
 WVH  C21   C  CH2   0  -0.318   -4.3864   0.0090  -1.1291
 WVH  C20   C  CH2   0  -0.360   -5.7636  -0.3595  -1.6747
 WVH  N4    N  NT    0  -0.485   -6.5964  -1.1117  -0.7614
 WVH  C13   C  CH2   0  -0.347   -5.8738  -2.2866  -0.3003
 WVH  C12   C  CH2   0  -0.306   -4.5392  -1.9307   0.3321
 WVH  C14   C  CR6   0   0.172   -7.4025  -0.4274   0.1510
 WVH  C19   C  CR6   0   0.520   -8.5014  -1.0749   0.7289
 WVH  F1    F  F     0  -0.310   -8.7503  -2.3498   0.3916
 WVH  C18   C  CR16  0  -0.557   -9.3614  -0.4710   1.6196
 WVH  C17   C  CR6   0   0.518   -9.1491   0.8608   1.9229
 WVH  F     F  F     0  -0.315   -9.9840   1.4677   2.7812
 WVH  C16   C  CR16  0  -0.414   -8.1137   1.5713   1.3587
 WVH  C15   C  CR16  0  -0.319   -7.2479   0.9185   0.4899
 WVH  H1    H  HNH1  0   0.420    6.0534  -0.3691   0.9979
 WVH  H6    H  HCH1  0   0.283    4.1631   0.5422   0.5926
 WVH  H3    H  HCR6  0   0.285    8.0305  -0.8543   1.9784
 WVH  H     H  HCR6  0   0.291    6.2754  -3.7011  -0.7394
 WVH  H2    H  HCR6  0   0.268    9.8776  -2.4383   2.2877
 WVH  HA    H  HCR6  0   0.266    8.1944  -5.1373  -0.3071
 WVH  H241  H  HCH2  0   0.274    5.6277   1.1795  -1.2732
 WVH  H242  H  HCH2  0   0.276    4.5554   0.4259  -2.4360
 WVH  HB    H  HNH1  0   0.404    2.2502   0.0157  -1.4743
 WVH  H26   H  HCR5  0   0.289    2.6525   2.0238  -3.4789
 WVH  H29   H  HCR6  0   0.238    5.1258   2.8376   0.9739
 WVH  H30   H  HCR6  0   0.248    4.6371   4.9193   2.1911
 WVH  H31   H  HCR6  0   0.250    3.0218   6.5556   1.3065
 WVH  H32   H  HCR6  0   0.260    1.8422   6.1504  -0.8294
 WVH  H5    H  HNR5  0   0.410    1.6668   4.2358  -2.8931
 WVH  H9    H  HCR6  0   0.262    0.3049   0.9629  -0.8598
 WVH  H22   H  HCR6  0   0.287   -2.1516  -3.0491   0.5625
 WVH  H10   H  HCR6  0   0.278   -2.0506   0.9008  -1.2008
 WVH  H211  H  HCH2  0   0.233   -4.4573   0.8070  -0.3785
 WVH  H212  H  HCH2  0   0.267   -3.8157   0.4046  -1.9679
 WVH  H121  H  HCH2  0   0.271   -4.0490  -2.8639   0.5963
 WVH  H122  H  HCH2  0   0.235   -4.7050  -1.3776   1.2673
 WVH  H201  H  HCH2  0   0.270   -6.2776   0.5466  -1.9957
 WVH  H202  H  HCH2  0   0.264   -5.6236  -0.9760  -2.5681
 WVH  H131  H  HCH2  0   0.271   -6.4575  -2.8500   0.4230
 WVH  H132  H  HCH2  0   0.247   -5.7043  -2.9437  -1.1582
 WVH  H15   H  HCR6  0   0.279   -6.4346   1.4929   0.0706
 WVH  H18   H  HCR6  0   0.301  -10.1922  -1.0216   2.0414
 WVH  H16   H  HCR6  0   0.284   -7.9623   2.6151   1.5979

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
 WVH  O1   C5    double    1.211  0.020  1.211
 WVH  C5   N1    single    1.361  0.020  1.361
 WVH  C5   C6    single    1.528  0.020  1.528
 WVH  N1   C4    single    1.387  0.020  1.387
 WVH  C4   C3    aromatic  1.397  0.020  1.397
 WVH  C4   C     aromatic  1.395  0.020  1.395
 WVH  C3   C2    aromatic  1.381  0.020  1.381
 WVH  C2   N     aromatic  1.330  0.020  1.330
 WVH  N    C1    aromatic  1.327  0.020  1.327
 WVH  C1   C     aromatic  1.386  0.020  1.386
 WVH  C6   C24   single    1.540  0.020  1.540
 WVH  C6   N2    single    1.432  0.020  1.432
 WVH  C24  C25   single    1.490  0.020  1.490
 WVH  C25  C28   aromatic  1.433  0.020  1.433
 WVH  C25  C26   aromatic  1.367  0.020  1.367
 WVH  C28  C29   aromatic  1.400  0.020  1.400
 WVH  C28  C27   aromatic  1.412  0.020  1.412
 WVH  C29  C30   aromatic  1.381  0.020  1.381
 WVH  C30  C31   aromatic  1.405  0.020  1.405
 WVH  C31  C32   aromatic  1.381  0.020  1.381
 WVH  C32  C27   aromatic  1.394  0.020  1.394
 WVH  C27  N5    aromatic  1.364  0.020  1.364
 WVH  N5   C26   aromatic  1.365  0.020  1.365
 WVH  N2   C7    single    1.347  0.020  1.347
 WVH  C7   O     double    1.223  0.020  1.223
 WVH  C7   C8    single    1.483  0.020  1.483
 WVH  C8   C23   aromatic  1.390  0.020  1.390
 WVH  C8   C9    aromatic  1.395  0.020  1.395
 WVH  C23  F2    single    1.338  0.020  1.338
 WVH  C23  C22   aromatic  1.374  0.020  1.374
 WVH  C22  C11   aromatic  1.407  0.020  1.407
 WVH  C11  C10   aromatic  1.409  0.020  1.409
 WVH  C11  N3    single    1.375  0.020  1.375
 WVH  C10  C9    aromatic  1.380  0.020  1.380
 WVH  N3   C21   single    1.454  0.020  1.454
 WVH  N3   C12   single    1.457  0.020  1.457
 WVH  C21  C20   single    1.527  0.020  1.527
 WVH  C20  N4    single    1.447  0.020  1.447
 WVH  N4   C13   single    1.454  0.020  1.454
 WVH  N4   C14   single    1.397  0.020  1.397
 WVH  C13  C12   single    1.519  0.020  1.519
 WVH  C14  C19   aromatic  1.400  0.020  1.400
 WVH  C14  C15   aromatic  1.396  0.020  1.396
 WVH  C19  F1    single    1.342  0.020  1.342
 WVH  C19  C18   aromatic  1.378  0.020  1.378
 WVH  C18  C17   aromatic  1.382  0.020  1.382
 WVH  C17  F     single    1.342  0.020  1.342
 WVH  C17  C16   aromatic  1.377  0.020  1.377
 WVH  C16  C15   aromatic  1.389  0.020  1.389
 WVH  N1   H1    single    0.860  0.020  1.020
 WVH  C6   H6    single    0.970  0.020  1.090
 WVH  C3   H3    single    0.930  0.020  1.080
 WVH  C    H     single    0.930  0.020  1.080
 WVH  C2   H2    single    0.930  0.020  1.080
 WVH  C1   HA    single    0.930  0.020  1.080
 WVH  C24  H241  single    0.970  0.020  1.090
 WVH  C24  H242  single    0.970  0.020  1.090
 WVH  N2   HB    single    0.860  0.020  1.020
 WVH  C26  H26   single    0.930  0.020  1.080
 WVH  C29  H29   single    0.930  0.020  1.080
 WVH  C30  H30   single    0.930  0.020  1.080
 WVH  C31  H31   single    0.930  0.020  1.080
 WVH  C32  H32   single    0.930  0.020  1.080
 WVH  N5   H5    single    0.860  0.020  1.020
 WVH  C9   H9    single    0.930  0.020  1.080
 WVH  C22  H22   single    0.930  0.020  1.080
 WVH  C10  H10   single    0.930  0.020  1.080
 WVH  C21  H211  single    0.970  0.020  1.090
 WVH  C21  H212  single    0.970  0.020  1.090
 WVH  C12  H121  single    0.970  0.020  1.090
 WVH  C12  H122  single    0.970  0.020  1.090
 WVH  C20  H201  single    0.970  0.020  1.090
 WVH  C20  H202  single    0.970  0.020  1.090
 WVH  C13  H131  single    0.970  0.020  1.090
 WVH  C13  H132  single    0.970  0.020  1.090
 WVH  C15  H15   single    0.930  0.020  1.080
 WVH  C18  H18   single    0.930  0.020  1.080
 WVH  C16  H16   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
 WVH  C6    C5   N1    113.21  3.000
 WVH  C6    C5   O1    122.07  3.000
 WVH  N1    C5   O1    124.64  3.000
 WVH  H1    N1   C4    114.77  3.000
 WVH  H1    N1   C5    116.23  3.000
 WVH  C4    N1   C5    129.00  3.000
 WVH  C     C4   C3    117.44  3.000
 WVH  C     C4   N1    125.11  3.000
 WVH  C3    C4   N1    117.44  3.000
 WVH  H3    C3   C2    119.89  3.000
 WVH  H3    C3   C4    120.90  3.000
 WVH  C2    C3   C4    119.20  3.000
 WVH  H2    C2   N     116.70  3.000
 WVH  H2    C2   C3    119.41  3.000
 WVH  N     C2   C3    123.89  3.000
 WVH  C1    N    C2    116.48  3.000
 WVH  HA    C1   C     118.65  3.000
 WVH  HA    C1   N     116.46  3.000
 WVH  C     C1   N     124.90  3.000
 WVH  H     C    C1    119.44  3.000
 WVH  H     C    C4    122.47  3.000
 WVH  C1    C    C4    118.08  3.000
 WVH  H6    C6   N2    108.93  3.000
 WVH  H6    C6   C24   108.85  3.000
 WVH  N2    C6   C24   109.89  3.000
 WVH  H6    C6   C5    109.47  3.000
 WVH  N2    C6   C5    110.67  3.000
 WVH  C24   C6   C5    109.00  3.000
 WVH  H242  C24  H241  106.55  3.000
 WVH  H242  C24  C25   110.13  3.000
 WVH  H241  C24  C25   110.75  3.000
 WVH  H242  C24  C6    109.05  3.000
 WVH  H241  C24  C6    108.09  3.000
 WVH  C25   C24  C6    112.09  3.000
 WVH  C26   C25  C28   106.17  3.000
 WVH  C26   C25  C24   126.86  3.000
 WVH  C28   C25  C24   126.91  3.000
 WVH  C27   C28  C29   119.05  3.000
 WVH  C27   C28  C25   107.00  3.000
 WVH  C29   C28  C25   133.95  3.000
 WVH  H29   C29  C30   120.02  3.000
 WVH  H29   C29  C28   121.00  3.000
 WVH  C30   C29  C28   118.98  3.000
 WVH  H30   C30  C31   119.22  3.000
 WVH  H30   C30  C29   119.75  3.000
 WVH  C31   C30  C29   121.02  3.000
 WVH  H31   C31  C32   119.35  3.000
 WVH  H31   C31  C30   119.33  3.000
 WVH  C32   C31  C30   121.32  3.000
 WVH  H32   C32  C27   121.30  3.000
 WVH  H32   C32  C31   121.23  3.000
 WVH  C27   C32  C31   117.46  3.000
 WVH  N5    C27  C32   130.46  3.000
 WVH  N5    C27  C28   107.37  3.000
 WVH  C32   C27  C28   122.17  3.000
 WVH  H5    N5   C26   124.90  3.000
 WVH  H5    N5   C27   125.72  3.000
 WVH  C26   N5   C27   109.37  3.000
 WVH  H26   C26  N5    120.53  3.000
 WVH  H26   C26  C25   129.38  3.000
 WVH  N5    C26  C25   110.09  3.000
 WVH  HB    N2   C7    120.18  3.000
 WVH  HB    N2   C6    118.55  3.000
 WVH  C7    N2   C6    121.13  3.000
 WVH  C8    C7   O     123.15  3.000
 WVH  C8    C7   N2    115.31  3.000
 WVH  O     C7   N2    121.52  3.000
 WVH  C9    C8   C23   115.49  3.000
 WVH  C9    C8   C7    122.16  3.000
 WVH  C23   C8   C7    122.24  3.000
 WVH  C22   C23  F2    117.08  3.000
 WVH  C22   C23  C8    123.60  3.000
 WVH  F2    C23  C8    119.29  3.000
 WVH  H22   C22  C11   122.09  3.000
 WVH  H22   C22  C23   117.38  3.000
 WVH  C11   C22  C23   120.51  3.000
 WVH  N3    C11  C10   122.06  3.000
 WVH  N3    C11  C22   121.20  3.000
 WVH  C10   C11  C22   116.73  3.000
 WVH  H10   C10  C9    117.56  3.000
 WVH  H10   C10  C11   121.39  3.000
 WVH  C9    C10  C11   121.03  3.000
 WVH  H9    C9   C10   117.60  3.000
 WVH  H9    C9   C8    119.71  3.000
 WVH  C10   C9   C8    122.63  3.000
 WVH  C12   N3   C21   113.44  3.000
 WVH  C12   N3   C11   119.48  3.000
 WVH  C21   N3   C11   118.62  3.000
 WVH  H212  C21  H211  107.24  3.000
 WVH  H212  C21  C20   106.57  3.000
 WVH  H211  C21  C20   111.20  3.000
 WVH  H212  C21  N3    109.77  3.000
 WVH  H211  C21  N3    110.58  3.000
 WVH  C20   C21  N3    111.31  3.000
 WVH  H202  C20  H201  106.75  3.000
 WVH  H202  C20  N4    107.22  3.000
 WVH  H201  C20  N4    110.28  3.000
 WVH  H202  C20  C21   108.20  3.000
 WVH  H201  C20  C21   109.27  3.000
 WVH  N4    C20  C21   114.78  3.000
 WVH  C14   N4   C13   118.39  3.000
 WVH  C14   N4   C20   119.33  3.000
 WVH  C13   N4   C20   109.52  3.000
 WVH  H132  C13  H131  107.08  3.000
 WVH  H132  C13  C12   109.34  3.000
 WVH  H131  C13  C12   108.44  3.000
 WVH  H132  C13  N4    108.28  3.000
 WVH  H131  C13  N4    111.28  3.000
 WVH  C12   C13  N4    112.29  3.000
 WVH  H122  C12  H121  107.06  3.000
 WVH  H122  C12  C13   109.85  3.000
 WVH  H121  C12  C13   107.24  3.000
 WVH  H122  C12  N3    110.39  3.000
 WVH  H121  C12  N3    110.69  3.000
 WVH  C13   C12  N3    111.48  3.000
 WVH  C15   C14  C19   115.62  3.000
 WVH  C15   C14  N4    124.53  3.000
 WVH  C19   C14  N4    119.73  3.000
 WVH  C18   C19  F1    117.60  3.000
 WVH  C18   C19  C14   123.64  3.000
 WVH  F1    C19  C14   118.76  3.000
 WVH  H18   C18  C17   121.51  3.000
 WVH  H18   C18  C19   120.54  3.000
 WVH  C17   C18  C19   117.93  3.000
 WVH  C16   C17  F     119.77  3.000
 WVH  C16   C17  C18   121.52  3.000
 WVH  F     C17  C18   118.70  3.000
 WVH  H16   C16  C15   120.30  3.000
 WVH  H16   C16  C17   120.85  3.000
 WVH  C15   C16  C17   118.85  3.000
 WVH  H15   C15  C16   117.51  3.000
 WVH  H15   C15  C14   120.10  3.000
 WVH  C16   C15  C14   122.38  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
 WVH  CONST_01  N    C2   C3   C4      0.00   0.0  0
 WVH  CONST_02  N    C1   C    C4      0.00   0.0  0
 WVH  CONST_03  C1   C    C4   C3      0.00   0.0  0
 WVH  CONST_04  C1   N    C2   C3      0.00   0.0  0
 WVH  CONST_05  C    C4   C3   C2      0.00   0.0  0
 WVH  CONST_06  C    C1   N    C2      0.00   0.0  0
 WVH  CONST_07  C30  C29  C28  C25   180.00   0.0  0
 WVH  CONST_08  C32  C27  C28  C25   180.00   0.0  0
 WVH  CONST_09  N5   C27  C28  C25     0.00   0.0  0
 WVH  CONST_10  C27  N5   C26  C25     0.00   0.0  0
 WVH  CONST_11  N5   C26  C25  C28     0.00   0.0  0
 WVH  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 WVH  CONST_13  C31  C32  C27  C28     0.00   0.0  0
 WVH  CONST_14  C26  N5   C27  C28     0.00   0.0  0
 WVH  CONST_15  C26  C25  C28  C29   180.00   0.0  0
 WVH  CONST_16  C32  C27  C28  C29     0.00   0.0  0
 WVH  CONST_17  N5   C27  C28  C29   180.00   0.0  0
 WVH  CONST_18  C32  C31  C30  C29     0.00   0.0  0
 WVH  CONST_19  C27  C28  C29  C30     0.00   0.0  0
 WVH  CONST_20  C27  C32  C31  C30     0.00   0.0  0
 WVH  CONST_21  N5   C27  C32  C31   180.00   0.0  0
 WVH  CONST_22  C26  N5   C27  C32   180.00   0.0  0
 WVH  CONST_23  C26  C25  C28  C27     0.00   0.0  0
 WVH  CONST_24  C11  C22  C23  C8      0.00   0.0  0
 WVH  CONST_25  C11  C10  C9   C8      0.00   0.0  0
 WVH  CONST_26  C10  C9   C8   C23     0.00   0.0  0
 WVH  CONST_27  C10  C11  C22  C23     0.00   0.0  0
 WVH  CONST_28  C9   C8   C23  C22     0.00   0.0  0
 WVH  CONST_29  C9   C10  C11  C22     0.00   0.0  0
 WVH  CONST_30  C17  C18  C19  C14     0.00   0.0  0
 WVH  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 WVH  CONST_32  C16  C15  C14  C19     0.00   0.0  0
 WVH  CONST_33  C16  C17  C18  C19     0.00   0.0  0
 WVH  CONST_34  C15  C14  C19  C18     0.00   0.0  0
 WVH  CONST_35  C15  C16  C17  C18     0.00   0.0  0
 WVH  CONST_36  N3   C11  C22  C23   180.00   0.0  0
 WVH  CONST_37  N3   C11  C10  C9    180.00   0.0  0
 WVH  CONST_38  C18  C19  C14  N4    180.00   0.0  0
 WVH  CONST_39  C16  C15  C14  N4    180.00   0.0  0
 WVH  CONST_40  C2   C3   C4   N1    180.00   0.0  0
 WVH  CONST_41  C1   C    C4   N1    180.00   0.0  0
 WVH  CONST_42  C29  C28  C25  C24     0.00   0.0  0
 WVH  CONST_43  C27  C28  C25  C24   180.00   0.0  0
 WVH  CONST_44  N5   C26  C25  C24   180.00   0.0  0
 WVH  CONST_45  C22  C23  C8   C7    180.00   0.0  0
 WVH  CONST_46  C10  C9   C8   C7    180.00   0.0  0
 WVH  CONST_47  C9   C8   C23  F2    180.00   0.0  0
 WVH  CONST_48  C11  C22  C23  F2    180.00   0.0  0
 WVH  CONST_49  F1   C19  C14  N4      0.00   0.0  0
 WVH  CONST_50  F    C17  C18  C19   180.00   0.0  0
 WVH  CONST_51  C15  C14  C19  F1    180.00   0.0  0
 WVH  CONST_52  C17  C18  C19  F1    180.00   0.0  0
 WVH  CONST_53  C15  C16  C17  F     180.00   0.0  0
 WVH  CONST_54  H2   C2   C3   C4    180.00   0.0  0
 WVH  CONST_55  HA   C1   C    C4    180.00   0.0  0
 WVH  CONST_56  H    C    C4   C3    180.00   0.0  0
 WVH  CONST_57  H3   C3   C2   N     180.00   0.0  0
 WVH  CONST_58  H29  C29  C28  C25     0.00   0.0  0
 WVH  CONST_59  H5   N5   C26  C25   180.00   0.0  0
 WVH  CONST_60  H26  C26  C25  C28   180.00   0.0  0
 WVH  CONST_61  H30  C30  C29  C28   180.00   0.0  0
 WVH  CONST_62  H32  C32  C27  C28   180.00   0.0  0
 WVH  CONST_63  H31  C31  C30  C29   180.00   0.0  0
 WVH  CONST_64  H22  C22  C23  C8    180.00   0.0  0
 WVH  CONST_65  H10  C10  C9   C8    180.00   0.0  0
 WVH  CONST_66  H9   C9   C8   C23   180.00   0.0  0
 WVH  CONST_67  H15  C15  C14  N4      0.00   0.0  0
 WVH  CONST_68  H18  C18  C19  C14   180.00   0.0  0
 WVH  CONST_69  H16  C16  C15  C14   180.00   0.0  0
 WVH  CONST_70  C3   C4   N1   C5    180.00   0.0  0
 WVH  CONST_71  C    C4   N1   C5      0.00   0.0  0
 WVH  CONST_72  H1   N1   C4   C3      0.00   0.0  0
 WVH  CONST_73  C4   N1   C5   O1      0.00   0.0  0
 WVH  CONST_74  C6   C5   N1   C4    180.00   0.0  0
 WVH  CONST_75  C8   C7   N2   C6    180.00   0.0  0
 WVH  CONST_76  HB   N2   C7   C8      0.00   0.0  0
 WVH  CONST_77  O    C7   N2   C6      0.00   0.0  0
 WVH  Var_01    C21  N3   C11  C22   175.96  30.0  2
 WVH  Var_02    C20  C21  N3   C11   163.41  30.0  1
 WVH  Var_03    C13  C12  N3   C11  -160.39  30.0  1
 WVH  Var_04    N4   C20  C21  N3     50.42  30.0  1
 WVH  Var_05    N4   C13  C12  N3    -55.72  30.0  1
 WVH  Var_06    C13  N4   C20  C21   -53.70  30.0  1
 WVH  Var_07    C12  C13  N4   C20    55.71  30.0  1
 WVH  Var_08    C19  C14  N4   C20   159.62  30.0  2
 WVH  Var_09    C28  C25  C24  C6     69.05  30.0  2
 WVH  Var_10    C23  C8   C7   N2    147.97  30.0  2

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
 WVH  chir_01  C6  C5  C24  N2  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
 WVH  plan-1  N1   0.020
 WVH  plan-1  C4   0.020
 WVH  plan-1  C3   0.020
 WVH  plan-1  C2   0.020
 WVH  plan-1  N    0.020
 WVH  plan-1  C1   0.020
 WVH  plan-1  C    0.020
 WVH  plan-1  H3   0.020
 WVH  plan-1  H    0.020
 WVH  plan-1  H2   0.020
 WVH  plan-1  HA   0.020
 WVH  plan-2  C7   0.020
 WVH  plan-2  C8   0.020
 WVH  plan-2  C23  0.020
 WVH  plan-2  F2   0.020
 WVH  plan-2  C22  0.020
 WVH  plan-2  C11  0.020
 WVH  plan-2  C10  0.020
 WVH  plan-2  C9   0.020
 WVH  plan-2  N3   0.020
 WVH  plan-2  H9   0.020
 WVH  plan-2  H22  0.020
 WVH  plan-2  H10  0.020
 WVH  plan-3  N4   0.020
 WVH  plan-3  C14  0.020
 WVH  plan-3  C19  0.020
 WVH  plan-3  F1   0.020
 WVH  plan-3  C18  0.020
 WVH  plan-3  C17  0.020
 WVH  plan-3  F    0.020
 WVH  plan-3  C16  0.020
 WVH  plan-3  C15  0.020
 WVH  plan-3  H15  0.020
 WVH  plan-3  H18  0.020
 WVH  plan-3  H16  0.020
 WVH  plan-4  C24  0.020
 WVH  plan-4  C25  0.020
 WVH  plan-4  C28  0.020
 WVH  plan-4  C29  0.020
 WVH  plan-4  C30  0.020
 WVH  plan-4  C31  0.020
 WVH  plan-4  C32  0.020
 WVH  plan-4  C27  0.020
 WVH  plan-4  N5   0.020
 WVH  plan-4  C26  0.020
 WVH  plan-4  H26  0.020
 WVH  plan-4  H29  0.020
 WVH  plan-4  H30  0.020
 WVH  plan-4  H31  0.020
 WVH  plan-4  H32  0.020
 WVH  plan-4  H5   0.020
 WVH  plan-5  C6   0.020
 WVH  plan-5  N2   0.020
 WVH  plan-5  C7   0.020
 WVH  plan-5  O    0.020
 WVH  plan-5  C8   0.020
 WVH  plan-5  HB   0.020
 WVH  plan-6  O1   0.020
 WVH  plan-6  C5   0.020
 WVH  plan-6  N1   0.020
 WVH  plan-6  C4   0.020
 WVH  plan-6  C6   0.020
 WVH  plan-6  H1   0.020

