# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:47:53 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc4ccccc4)c(OCC5CCNCC5)n2)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
 6PV  6PV  4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide  ligand  76  42  .  2022-07-23  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_6PV
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
 6PV  C1   C  CR6   0   0.616   -4.6557   0.1430  -0.1974
 6PV  C2   C  CR6   0   0.555   -2.5784   0.9718   0.1742
 6PV  C3   C  CR6   0  -0.168   -2.0735  -0.3291   0.4025
 6PV  O1   O  O     0  -0.490    3.6151  -2.1374   2.8904
 6PV  O2   O  O     0  -0.461    6.0174  -1.1002  -1.1572
 6PV  O3   O  O2    0  -0.453   -1.7394   1.9812   0.2806
 6PV  C11  C  CH2   0  -0.379    5.6948  -1.8270   1.1037
 6PV  C12  C  C     0   0.519    6.5277  -1.4756  -0.1177
 6PV  C13  C  CR6   0   0.374    8.9189  -1.4394  -0.8034
 6PV  C14  C  CR16  0  -0.315    8.7787  -0.9978  -2.1195
 6PV  C15  C  CR16  0  -0.244    9.9093  -0.8334  -2.9101
 6PV  C16  C  CR16  0  -0.271   11.1786  -1.0983  -2.4191
 6PV  C17  C  CR16  0  -0.244   11.3140  -1.5380  -1.1084
 6PV  C18  C  CR16  0  -0.347   10.1976  -1.7078  -0.3083
 6PV  C19  C  CR16  0  -0.012   -3.0232  -1.3243   0.2936
 6PV  C20  C  CH2   0  -0.149   -2.1975   3.3144   0.0399
 6PV  C21  C  CH1   0  -0.291   -1.0190   4.2496   0.2155
 6PV  C22  C  CH2   0  -0.422   -1.4357   5.6751  -0.1460
 6PV  C23  C  CH2   0  -0.291   -0.2845   6.6464   0.0710
 6PV  C24  C  CH2   0  -0.294    0.6736   5.2464   1.7730
 6PV  C25  C  CH2   0  -0.412   -0.4400   4.2196   1.6294
 6PV  C26  C  CR6   0   0.380   -7.0769  -0.3128  -0.6784
 6PV  C27  C  CR16  0  -0.377   -8.2674   0.3817  -0.9436
 6PV  C28  C  CR16  0  -0.231   -9.4403  -0.3169  -1.1371
 6PV  C29  C  CR16  0  -0.408   -9.4810  -1.7067  -1.0771
 6PV  C30  C  CR6   0   0.411   -8.2989  -2.3906  -0.8150
 6PV  N1   N  N     0  -0.484   -4.3035  -1.1177  -0.0032
 6PV  N2   N  N     0  -0.518   -3.8355   1.1982  -0.1180
 6PV  C4   C  CR6   0   0.095   -0.6754  -0.6279   0.7452
 6PV  C5   C  CR16  0  -0.300   -0.3909  -1.5372   1.7660
 6PV  C6   C  CR16  0  -0.254    0.9147  -1.8682   2.0847
 6PV  C7   C  CR6   0  -0.046    1.9784  -1.3082   1.3835
 6PV  C8   C  CR16  0  -0.278    1.7006  -0.3935   0.3692
 6PV  C9   C  CR16  0  -0.275    0.3956  -0.0557   0.0559
 6PV  C10  C  C     0   0.548    3.3673  -1.6894   1.7782
 6PV  N3   N  NH1   0  -0.666    4.3181  -1.5177   0.8476
 6PV  N4   N  NH1   0  -0.744    7.8532  -1.6360   0.0834
 6PV  N5   N  NH1   0  -0.595    0.1786   6.5708   1.4445
 6PV  N6   N  NH1   0  -0.769   -5.9396   0.4674  -0.5037
 6PV  O4   O  O2    0  -0.474   -8.2051  -3.7326  -0.7344
 6PV  C31  C  CH3   0  -0.436   -9.3706  -4.5037  -0.9451
 6PV  C32  C  CR16  0  -0.427   -7.1001  -1.7015  -0.6143
 6PV  H1   H  HCH2  0   0.288    5.8340  -2.8902   1.3288
 6PV  H2   H  HCH2  0   0.286    6.0665  -1.2728   1.9702
 6PV  H3   H  HCR6  0   0.281    7.8091  -0.7794  -2.5347
 6PV  H4   H  HCR6  0   0.260    9.7846  -0.4896  -3.9289
 6PV  H5   H  HCR6  0   0.256   12.0499  -0.9635  -3.0460
 6PV  H6   H  HCR6  0   0.261   12.2938  -1.7505  -0.7013
 6PV  H7   H  HCR6  0   0.272   10.3175  -2.0503   0.7133
 6PV  H8   H  HCR6  0   0.272   -2.7325  -2.3598   0.4384
 6PV  H9   H  HCH2  0   0.240   -2.6030   3.3888  -0.9728
 6PV  H10  H  HCH2  0   0.227   -2.9995   3.5653   0.7405
 6PV  H11  H  HCH1  0   0.228   -0.2294   3.9453  -0.4844
 6PV  H12  H  HCH2  0   0.233   -1.7621   5.7236  -1.1881
 6PV  H13  H  HCH2  0   0.217   -2.2873   5.9817   0.4708
 6PV  H14  H  HCH2  0   0.186    0.5115   6.4181  -0.6578
 6PV  H15  H  HCH2  0   0.231   -0.6158   7.6664  -0.1348
 6PV  H16  H  HCH2  0   0.231    1.0446   5.2528   2.8000
 6PV  H17  H  HCH2  0   0.185    1.5179   4.9392   1.1322
 6PV  H18  H  HCH2  0   0.211   -1.2313   4.4374   2.3554
 6PV  H19  H  HCH2  0   0.235   -0.0505   3.2278   1.8673
 6PV  H20  H  HCR6  0   0.265   -8.2652   1.4637  -0.9940
 6PV  H21  H  HCR6  0   0.260  -10.3524   0.2286  -1.3417
 6PV  H22  H  HCR6  0   0.275  -10.4190  -2.2206  -1.2344
 6PV  H23  H  HCR6  0   0.260   -1.2004  -1.9785   2.3337
 6PV  H24  H  HCR6  0   0.260    1.1046  -2.5668   2.8885
 6PV  H25  H  HCR6  0   0.254    2.4969   0.0883  -0.1839
 6PV  H26  H  HCR6  0   0.256    0.2183   0.6526  -0.7409
 6PV  H27  H  HNH1  0   0.407    4.0817  -1.2508  -0.0955
 6PV  H28  H  HNH1  0   0.424    8.1270  -1.9472   1.0042
 6PV  H29  H  HNH1  0   0.351    0.9121   7.2518   1.5909
 6PV  H31  H  HNH1  0   0.411   -6.0807   1.4603  -0.6143
 6PV  H32  H  HCH3  0   0.259   -9.0722  -5.5453  -0.8549
 6PV  H33  H  HCH3  0   0.228  -10.1414  -4.2933  -0.1992
 6PV  H34  H  HCH3  0   0.227   -9.7925  -4.3441  -1.9409
 6PV  H35  H  HCR6  0   0.290   -6.1997  -2.2585  -0.4094

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
 6PV  C31  O4   single    1.413  0.020  1.413
 6PV  O4   C30  single    1.348  0.020  1.348
 6PV  C32  C30  aromatic  1.397  0.020  1.397
 6PV  C32  C26  aromatic  1.390  0.020  1.390
 6PV  C30  C29  aromatic  1.391  0.020  1.391
 6PV  N6   C26  single    1.390  0.020  1.390
 6PV  N6   C1   single    1.359  0.020  1.359
 6PV  C26  C27  aromatic  1.403  0.020  1.403
 6PV  C29  C28  aromatic  1.392  0.020  1.392
 6PV  C1   N1   aromatic  1.323  0.020  1.323
 6PV  C1   N2   aromatic  1.339  0.020  1.339
 6PV  N1   C19  aromatic  1.330  0.020  1.330
 6PV  C27  C28  aromatic  1.379  0.020  1.379
 6PV  N2   C2   aromatic  1.310  0.020  1.310
 6PV  C19  C3   aromatic  1.380  0.020  1.380
 6PV  C2   C3   aromatic  1.414  0.020  1.414
 6PV  C2   O3   single    1.317  0.020  1.317
 6PV  C3   C4   single    1.470  0.020  1.470
 6PV  C20  O3   single    1.430  0.020  1.430
 6PV  C20  C21  single    1.515  0.020  1.515
 6PV  C4   C5   aromatic  1.396  0.020  1.396
 6PV  C4   C9   aromatic  1.396  0.020  1.396
 6PV  C5   C6   aromatic  1.384  0.020  1.384
 6PV  C9   C8   aromatic  1.384  0.020  1.384
 6PV  C21  C22  single    1.529  0.020  1.529
 6PV  C21  C25  single    1.528  0.020  1.528
 6PV  C22  C23  single    1.522  0.020  1.522
 6PV  C6   C7   aromatic  1.392  0.020  1.392
 6PV  C25  C24  single    1.522  0.020  1.522
 6PV  C8   C7   aromatic  1.394  0.020  1.394
 6PV  C7   C10  single    1.493  0.020  1.493
 6PV  C23  N5   single    1.451  0.020  1.451
 6PV  N5   C24  single    1.452  0.020  1.452
 6PV  C10  N3   single    1.341  0.020  1.341
 6PV  C10  O1   double    1.224  0.020  1.224
 6PV  N3   C11  single    1.434  0.020  1.434
 6PV  C11  C12  single    1.520  0.020  1.520
 6PV  O2   C12  double    1.217  0.020  1.217
 6PV  C12  N4   single    1.350  0.020  1.350
 6PV  N4   C13  single    1.400  0.020  1.400
 6PV  C14  C13  aromatic  1.395  0.020  1.395
 6PV  C14  C15  aromatic  1.389  0.020  1.389
 6PV  C13  C18  aromatic  1.397  0.020  1.397
 6PV  C15  C16  aromatic  1.386  0.020  1.386
 6PV  C18  C17  aromatic  1.384  0.020  1.384
 6PV  C16  C17  aromatic  1.389  0.020  1.389
 6PV  C11  H1   single    0.970  0.020  1.090
 6PV  C11  H2   single    0.970  0.020  1.090
 6PV  C14  H3   single    0.930  0.020  1.080
 6PV  C15  H4   single    0.930  0.020  1.080
 6PV  C16  H5   single    0.930  0.020  1.080
 6PV  C17  H6   single    0.930  0.020  1.080
 6PV  C18  H7   single    0.930  0.020  1.080
 6PV  C19  H8   single    0.930  0.020  1.080
 6PV  C20  H9   single    0.970  0.020  1.090
 6PV  C20  H10  single    0.970  0.020  1.090
 6PV  C21  H11  single    0.970  0.020  1.090
 6PV  C22  H12  single    0.970  0.020  1.090
 6PV  C22  H13  single    0.970  0.020  1.090
 6PV  C23  H14  single    0.970  0.020  1.090
 6PV  C23  H15  single    0.970  0.020  1.090
 6PV  C24  H16  single    0.970  0.020  1.090
 6PV  C24  H17  single    0.970  0.020  1.090
 6PV  C25  H18  single    0.970  0.020  1.090
 6PV  C25  H19  single    0.970  0.020  1.090
 6PV  C27  H20  single    0.930  0.020  1.080
 6PV  C28  H21  single    0.930  0.020  1.080
 6PV  C29  H22  single    0.930  0.020  1.080
 6PV  C5   H23  single    0.930  0.020  1.080
 6PV  C6   H24  single    0.930  0.020  1.080
 6PV  C8   H25  single    0.930  0.020  1.080
 6PV  C9   H26  single    0.930  0.020  1.080
 6PV  N3   H27  single    0.860  0.020  1.020
 6PV  N4   H28  single    0.860  0.020  1.020
 6PV  N5   H29  single    0.890  0.020  1.040
 6PV  N6   H31  single    0.860  0.020  1.020
 6PV  C31  H32  single    0.970  0.020  1.090
 6PV  C31  H33  single    0.970  0.020  1.090
 6PV  C31  H34  single    0.970  0.020  1.090
 6PV  C32  H35  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
 6PV  N6   C1   N2   113.83  3.000
 6PV  N2   C1   N1   125.38  3.000
 6PV  N6   C1   N1   120.79  3.000
 6PV  N2   C2   O3   119.79  3.000
 6PV  O3   C2   C3   117.69  3.000
 6PV  N2   C2   C3   122.52  3.000
 6PV  C4   C3   C19  121.76  3.000
 6PV  C4   C3   C2   124.35  3.000
 6PV  C19  C3   C2   113.89  3.000
 6PV  C20  O3   C2   119.79  3.000
 6PV  H2   C11  H1   106.61  3.000
 6PV  H2   C11  N3   111.00  3.000
 6PV  H1   C11  N3   111.59  3.000
 6PV  H2   C11  C12  109.48  3.000
 6PV  H1   C11  C12  108.66  3.000
 6PV  N3   C11  C12  109.44  3.000
 6PV  N4   C12  C11  113.01  3.000
 6PV  N4   C12  O2   125.12  3.000
 6PV  C11  C12  O2   121.86  3.000
 6PV  N4   C13  C18  116.43  3.000
 6PV  C18  C13  C14  119.15  3.000
 6PV  N4   C13  C14  124.42  3.000
 6PV  H3   C14  C15  119.29  3.000
 6PV  H3   C14  C13  121.22  3.000
 6PV  C15  C14  C13  119.50  3.000
 6PV  H4   C15  C16  119.97  3.000
 6PV  H4   C15  C14  118.64  3.000
 6PV  C16  C15  C14  121.39  3.000
 6PV  H5   C16  C17  120.51  3.000
 6PV  H5   C16  C15  120.55  3.000
 6PV  C17  C16  C15  118.94  3.000
 6PV  H6   C17  C18  119.26  3.000
 6PV  H6   C17  C16  120.36  3.000
 6PV  C18  C17  C16  120.38  3.000
 6PV  H7   C18  C17  119.63  3.000
 6PV  H7   C18  C13  119.72  3.000
 6PV  C17  C18  C13  120.65  3.000
 6PV  H8   C19  N1   115.83  3.000
 6PV  H8   C19  C3   119.56  3.000
 6PV  N1   C19  C3   124.60  3.000
 6PV  H10  C20  H9   107.80  3.000
 6PV  H10  C20  C21  110.76  3.000
 6PV  H9   C20  C21  110.72  3.000
 6PV  H10  C20  O3   109.93  3.000
 6PV  H9   C20  O3   109.76  3.000
 6PV  C21  C20  O3   107.87  3.000
 6PV  H11  C21  C25  108.17  3.000
 6PV  H11  C21  C22  107.68  3.000
 6PV  C25  C21  C22  109.90  3.000
 6PV  H11  C21  C20  108.33  3.000
 6PV  C25  C21  C20  112.95  3.000
 6PV  C22  C21  C20  109.65  3.000
 6PV  H13  C22  H12  106.99  3.000
 6PV  H13  C22  C23  109.22  3.000
 6PV  H12  C22  C23  109.48  3.000
 6PV  H13  C22  C21  109.87  3.000
 6PV  H12  C22  C21  110.38  3.000
 6PV  C23  C22  C21  110.81  3.000
 6PV  H15  C23  H14  106.72  3.000
 6PV  H15  C23  N5   108.89  3.000
 6PV  H14  C23  N5   112.60  3.000
 6PV  H15  C23  C22  109.87  3.000
 6PV  H14  C23  C22  108.64  3.000
 6PV  N5   C23  C22  110.06  3.000
 6PV  H17  C24  H16  106.72  3.000
 6PV  H17  C24  N5   112.55  3.000
 6PV  H16  C24  N5   108.87  3.000
 6PV  H17  C24  C25  108.50  3.000
 6PV  H16  C24  C25  109.96  3.000
 6PV  N5   C24  C25  110.17  3.000
 6PV  H19  C25  H18  107.09  3.000
 6PV  H19  C25  C24  109.35  3.000
 6PV  H18  C25  C24  109.38  3.000
 6PV  H19  C25  C21  110.77  3.000
 6PV  H18  C25  C21  109.60  3.000
 6PV  C24  C25  C21  110.57  3.000
 6PV  C32  C26  N6   124.64  3.000
 6PV  N6   C26  C27  116.10  3.000
 6PV  C32  C26  C27  119.26  3.000
 6PV  H20  C27  C28  120.08  3.000
 6PV  H20  C27  C26  120.10  3.000
 6PV  C28  C27  C26  119.82  3.000
 6PV  H21  C28  C29  119.13  3.000
 6PV  H21  C28  C27  119.21  3.000
 6PV  C29  C28  C27  121.65  3.000
 6PV  H22  C29  C30  122.09  3.000
 6PV  H22  C29  C28  119.59  3.000
 6PV  C30  C29  C28  118.32  3.000
 6PV  C32  C30  O4   115.01  3.000
 6PV  C32  C30  C29  120.92  3.000
 6PV  O4   C30  C29  124.07  3.000
 6PV  C19  N1   C1   115.90  3.000
 6PV  C2   N2   C1   117.70  3.000
 6PV  C9   C4   C5   118.13  3.000
 6PV  C9   C4   C3   122.08  3.000
 6PV  C5   C4   C3   119.77  3.000
 6PV  H23  C5   C6   119.14  3.000
 6PV  H23  C5   C4   119.76  3.000
 6PV  C6   C5   C4   121.08  3.000
 6PV  H24  C6   C7   120.01  3.000
 6PV  H24  C6   C5   119.42  3.000
 6PV  C7   C6   C5   120.57  3.000
 6PV  C10  C7   C8   123.04  3.000
 6PV  C10  C7   C6   118.36  3.000
 6PV  C8   C7   C6   118.58  3.000
 6PV  H25  C8   C9   117.99  3.000
 6PV  H25  C8   C7   121.15  3.000
 6PV  C9   C8   C7   120.86  3.000
 6PV  H26  C9   C8   118.79  3.000
 6PV  H26  C9   C4   120.44  3.000
 6PV  C8   C9   C4   120.76  3.000
 6PV  N3   C10  C7   116.31  3.000
 6PV  N3   C10  O1   122.25  3.000
 6PV  C7   C10  O1   121.44  3.000
 6PV  H27  N3   C10  121.10  3.000
 6PV  H27  N3   C11  116.70  3.000
 6PV  C10  N3   C11  121.93  3.000
 6PV  H28  N4   C13  114.48  3.000
 6PV  H28  N4   C12  116.01  3.000
 6PV  C13  N4   C12  129.51  3.000
 6PV  H29  N5   C24  109.53  3.000
 6PV  H29  N5   C23  109.47  3.000
 6PV  C24  N5   C23  111.74  3.000
 6PV  H31  N6   C26  115.09  3.000
 6PV  H31  N6   C1   113.06  3.000
 6PV  C26  N6   C1   131.85  3.000
 6PV  C31  O4   C30  118.49  3.000
 6PV  H34  C31  H33  108.74  3.000
 6PV  H34  C31  H32  108.74  3.000
 6PV  H33  C31  H32  108.74  3.000
 6PV  H34  C31  O4   111.99  3.000
 6PV  H33  C31  O4   112.01  3.000
 6PV  H32  C31  O4   106.50  3.000
 6PV  H35  C32  C30  119.27  3.000
 6PV  H35  C32  C26  120.72  3.000
 6PV  C30  C32  C26  120.02  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
 6PV  CONST_01  C3   C19  N1   C1      0.00   0.0  0
 6PV  CONST_02  C3   C2   N2   C1      0.00   0.0  0
 6PV  CONST_03  N1   C1   N2   C2      0.00   0.0  0
 6PV  CONST_04  N1   C19  C3   C2      0.00   0.0  0
 6PV  CONST_07  C6   C5   C4   C3    180.00   0.0  0
 6PV  CONST_08  C8   C9   C4   C3    180.00   0.0  0
 6PV  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 6PV  CONST_10  C16  C17  C18  C13     0.00   0.0  0
 6PV  CONST_11  C17  C18  C13  C14     0.00   0.0  0
 6PV  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 6PV  CONST_13  C18  C13  C14  C15     0.00   0.0  0
 6PV  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 6PV  CONST_15  N2   C1   N1   C19     0.00   0.0  0
 6PV  CONST_16  N2   C2   C3   C19     0.00   0.0  0
 6PV  CONST_19  C29  C30  C32  C26     0.00   0.0  0
 6PV  CONST_20  C29  C28  C27  C26     0.00   0.0  0
 6PV  CONST_21  C30  C32  C26  C27     0.00   0.0  0
 6PV  CONST_22  C30  C29  C28  C27     0.00   0.0  0
 6PV  CONST_23  C32  C30  C29  C28     0.00   0.0  0
 6PV  CONST_24  C32  C26  C27  C28     0.00   0.0  0
 6PV  CONST_25  C4   C3   C19  N1    180.00   0.0  0
 6PV  CONST_26  C4   C3   C2   N2    180.00   0.0  0
 6PV  CONST_27  C7   C6   C5   C4      0.00   0.0  0
 6PV  CONST_28  C7   C8   C9   C4      0.00   0.0  0
 6PV  CONST_29  C8   C9   C4   C5      0.00   0.0  0
 6PV  CONST_30  C8   C7   C6   C5      0.00   0.0  0
 6PV  CONST_31  C9   C4   C5   C6      0.00   0.0  0
 6PV  CONST_32  C9   C8   C7   C6      0.00   0.0  0
 6PV  CONST_33  O3   C2   N2   C1    180.00   0.0  0
 6PV  CONST_34  N6   C1   N2   C2    180.00   0.0  0
 6PV  CONST_35  C19  C3   C2   O3    180.00   0.0  0
 6PV  CONST_36  C4   C3   C2   O3      0.00   0.0  0
 6PV  CONST_37  N4   C13  C14  C15   180.00   0.0  0
 6PV  CONST_38  N4   C13  C18  C17   180.00   0.0  0
 6PV  CONST_39  N6   C1   N1   C19   180.00   0.0  0
 6PV  CONST_40  O4   C30  C32  C26   180.00   0.0  0
 6PV  CONST_41  O4   C30  C29  C28   180.00   0.0  0
 6PV  CONST_42  N6   C26  C27  C28   180.00   0.0  0
 6PV  CONST_43  N6   C26  C32  C30   180.00   0.0  0
 6PV  CONST_44  C10  C7   C6   C5    180.00   0.0  0
 6PV  CONST_45  C10  C7   C8   C9    180.00   0.0  0
 6PV  CONST_46  H8   C19  N1   C1    180.00   0.0  0
 6PV  CONST_47  H23  C5   C4   C3      0.00   0.0  0
 6PV  CONST_48  H26  C9   C4   C3      0.00   0.0  0
 6PV  CONST_49  H4   C15  C14  C13   180.00   0.0  0
 6PV  CONST_50  H6   C17  C18  C13   180.00   0.0  0
 6PV  CONST_51  H7   C18  C13  C14   180.00   0.0  0
 6PV  CONST_52  H5   C16  C15  C14   180.00   0.0  0
 6PV  CONST_53  H3   C14  C15  C16   180.00   0.0  0
 6PV  CONST_54  H21  C28  C27  C26   180.00   0.0  0
 6PV  CONST_55  H35  C32  C26  C27   180.00   0.0  0
 6PV  CONST_56  H22  C29  C28  C27   180.00   0.0  0
 6PV  CONST_57  H20  C27  C28  C29   180.00   0.0  0
 6PV  CONST_58  H24  C6   C5   C4    180.00   0.0  0
 6PV  CONST_59  H25  C8   C9   C4    180.00   0.0  0
 6PV  CONST_60  C14  C13  N4   C12     0.00   0.0  0
 6PV  CONST_61  C18  C13  N4   C12   180.00   0.0  0
 6PV  CONST_62  H28  N4   C13  C14   180.00   0.0  0
 6PV  CONST_63  C13  N4   C12  O2      0.00   0.0  0
 6PV  CONST_64  C7   C10  N3   C11   180.00   0.0  0
 6PV  CONST_65  C13  N4   C12  C11   180.00   0.0  0
 6PV  CONST_66  H27  N3   C10  C7      0.00   0.0  0
 6PV  CONST_67  C11  N3   C10  O1      0.00   0.0  0
 6PV  Var_01    N5   C23  C22  C21   -56.77  30.0  1
 6PV  Var_02    N5   C24  C25  C21    57.08  30.0  1
 6PV  Var_03    C24  N5   C23  C22    61.28  30.0  1
 6PV  Var_04    C25  C24  N5   C23   -61.55  30.0  1
 6PV  Var_05    C32  C26  N6   C1     -2.76  30.0  2
 6PV  Var_06    N1   C1   N6   C26    -0.20  30.0  2
 6PV  Var_07    C21  C20  O3   C2   -179.20  30.0  1
 6PV  Var_08    C6   C7   C10  O1    -21.60  30.0  2
 6PV  Var_09    N2   C2   O3   C20    -1.74  30.0  1
 6PV  Var_10    C32  C30  O4   C31  -179.08  30.0  2
 6PV  Var_11    H32  C31  O4   C30   178.93  30.0  3
 6PV  Var_12    N3   C11  C12  O2     -5.57  30.0  1
 6PV  Var_13    C10  N3   C11  C12  -177.78  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
 6PV  chir_01  C21  C20  C22  C25  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
 6PV  plan-1  C1   0.020
 6PV  plan-1  C2   0.020
 6PV  plan-1  C3   0.020
 6PV  plan-1  O3   0.020
 6PV  plan-1  C19  0.020
 6PV  plan-1  N1   0.020
 6PV  plan-1  N2   0.020
 6PV  plan-1  C4   0.020
 6PV  plan-1  N6   0.020
 6PV  plan-1  H8   0.020
 6PV  plan-2  C13  0.020
 6PV  plan-2  C14  0.020
 6PV  plan-2  C15  0.020
 6PV  plan-2  C16  0.020
 6PV  plan-2  C17  0.020
 6PV  plan-2  C18  0.020
 6PV  plan-2  N4   0.020
 6PV  plan-2  H3   0.020
 6PV  plan-2  H4   0.020
 6PV  plan-2  H5   0.020
 6PV  plan-2  H6   0.020
 6PV  plan-2  H7   0.020
 6PV  plan-3  C3   0.020
 6PV  plan-3  C4   0.020
 6PV  plan-3  C5   0.020
 6PV  plan-3  C6   0.020
 6PV  plan-3  C7   0.020
 6PV  plan-3  C8   0.020
 6PV  plan-3  C9   0.020
 6PV  plan-3  C10  0.020
 6PV  plan-3  H23  0.020
 6PV  plan-3  H24  0.020
 6PV  plan-3  H25  0.020
 6PV  plan-3  H26  0.020
 6PV  plan-4  C26  0.020
 6PV  plan-4  C27  0.020
 6PV  plan-4  C28  0.020
 6PV  plan-4  C29  0.020
 6PV  plan-4  C30  0.020
 6PV  plan-4  N6   0.020
 6PV  plan-4  O4   0.020
 6PV  plan-4  C32  0.020
 6PV  plan-4  H20  0.020
 6PV  plan-4  H21  0.020
 6PV  plan-4  H22  0.020
 6PV  plan-4  H35  0.020
 6PV  plan-5  O1   0.020
 6PV  plan-5  C11  0.020
 6PV  plan-5  C7   0.020
 6PV  plan-5  C10  0.020
 6PV  plan-5  N3   0.020
 6PV  plan-5  H27  0.020
 6PV  plan-6  O2   0.020
 6PV  plan-6  C11  0.020
 6PV  plan-6  C12  0.020
 6PV  plan-6  C13  0.020
 6PV  plan-6  N4   0.020
 6PV  plan-6  H28  0.020

