# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 23:34:41 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2
#
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
 64V  64V  "2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid"  ligand  64  37  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_64V
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
 64V  C4   C  CH2    0  -0.425  51.4029  -35.0213  56.1070
 64V  C5   C  CH1    0  -0.114  51.5766  -36.3868  55.4465
 64V  C6   C  CH2    0  -0.429  51.7472  -37.4604  56.5198
 64V  C7   C  CH2    0  -0.278  52.8849  -37.0856  57.4588
 64V  C10  C  C      0   0.419  48.3463  -35.3823  54.5914
 64V  C13  C  CR6    0   0.546  50.7720  -36.8705  53.1907
 64V  C15  C  CR16   0  -0.182  49.9890  -37.3120  50.9523
 64V  C17  C  CR16   0  -0.116  51.7380  -37.3718  49.1766
 64V  C21  C  CR6    0   0.171  56.3811  -36.6974  49.8442
 64V  C22  C  CR6    0   0.519  57.5089  -37.4848  49.6231
 64V  C24  C  CR16   0  -0.473  58.7202  -37.2589  50.2354
 64V  C26  C  CR16   0  -0.324  57.7214  -35.4079  51.3993
 64V  N2   N  NT     0  -0.406  52.6612  -35.7889  58.0677
 64V  C3   C  CH2    0  -0.277  52.5607  -34.7546  57.0563
 64V  N8   N  NT     0  -0.473  50.5095  -36.7069  54.5044
 64V  C9   C  CH2    0  -0.508  49.1463  -36.6539  54.9803
 64V  O11  O  O      0  -0.582  48.9262  -34.5115  53.9225
 64V  O12  O  OC    -1  -0.608  47.1731  -35.3757  55.0101
 64V  C14  C  CR16   0  -0.394  49.6992  -37.1389  52.2647
 64V  C16  C  CR66   0  -0.068  51.3285  -37.2200  50.5052
 64V  N18  N  N      0  -0.465  52.9817  -37.2787  48.7735
 64V  C19  C  CR6    0   0.466  53.9334  -37.0333  49.7006
 64V  N20  N  NH1    0  -0.755  55.1993  -36.9662  49.1661
 64V  F23  F  F      0  -0.306  57.4090  -38.5034  48.7576
 64V  C25  C  CR6    0   0.390  58.8250  -36.2128  51.1448
 64V  C27  C  CR16   0  -0.295  56.5286  -35.6363  50.7350
 64V  N28  N  NR5    0  -0.405  60.0521  -35.9814  51.7916
 64V  C29  C  CR15   0   0.039  60.4871  -34.8311  52.3592
 64V  C30  C  CR15   0  -0.534  61.7470  -35.0831  52.8332
 64V  C31  C  CR5    0   0.278  61.9931  -36.4295  52.5005
 64V  C32  C  CH2    0  -0.216  63.2181  -37.2359  52.7804
 64V  O33  O  OH1    0  -0.662  63.7601  -37.6854  51.5582
 64V  N34  N  N      0  -0.296  60.9589  -36.9555  51.8747
 64V  C35  C  CR16   0  -0.467  53.6546  -36.8854  51.0467
 64V  C36  C  CR66   0   0.336  52.3202  -36.9645  51.4811
 64V  N37  N  N      0  -0.548  52.0302  -36.8022  52.7831
 64V  H1   H  HCH2   0   0.235  51.3597  -34.2385  55.3491
 64V  H2   H  HCH2   0   0.218  50.4685  -34.9794  56.6729
 64V  H3   H  HCH1   0   0.256  52.4970  -36.3575  54.8648
 64V  H4   H  HCH2   0   0.220  50.8280  -37.5758  57.1015
 64V  H5   H  HCH2   0   0.234  51.9629  -38.4250  56.0549
 64V  H6   H  HCH2   0   0.234  52.9711  -37.8357  58.2489
 64V  H7   H  HCH2   0   0.184  53.8381  -37.1051  56.8987
 64V  H8   H  HCR6   0   0.261  49.1977  -37.5153  50.2403
 64V  H9   H  HCR6   0   0.262  50.9936  -37.5785  48.4119
 64V  H10  H  HCR6   0   0.298  59.5627  -37.8995  50.0152
 64V  H11  H  HCR6   0   0.284  57.7720  -34.5946  52.1098
 64V  H12  H  HCH3   0   0.230  53.7052  -36.2378  59.8216
 64V  H13  H  HCH3   0   0.188  54.6928  -35.4104  58.6075
 64V  H14  H  HCH3   0   0.230  53.4637  -34.5182  59.5164
 64V  H16  H  HCH2   0   0.184  53.4981  -34.6705  56.4761
 64V  H17  H  HCH2   0   0.233  52.4122  -33.7919  57.5515
 64V  H18  H  HCH2   0   0.257  48.5926  -37.5404  54.6581
 64V  H19  H  HCH2   0   0.268  49.1616  -36.7226  56.0688
 64V  H21  H  HCR6   0   0.270  48.6753  -37.2102  52.5955
 64V  H22  H  HNH1   0   0.395  55.2674  -37.3121  48.2212
 64V  H23  H  HCR6   0   0.294  55.6931  -34.9760  50.9235
 64V  H24  H  HCR5   0   0.301  59.8977  -33.9294  52.3670
 64V  H25  H  HCR5   0   0.269  62.4053  -34.3961  53.3386
 64V  H26  H  HCH2   0   0.217  62.9561  -38.0766  53.4346
 64V  H27  H  HCH2   0   0.213  63.9237  -36.6104  53.3398
 64V  H28  H  HOH1   0   0.454  64.4864  -38.2830  51.7604
 64V  H29  H  HCR6   0   0.266  54.4298  -36.7175  51.7805
 64V  C1   C  CH3    0  -0.515  53.6819  -35.4757  59.0409

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
 64V  F23  C22  single    1.340  0.020  1.340
 64V  N18  C17  aromatic  1.311  0.020  1.311
 64V  N18  C19  aromatic  1.351  0.020  1.351
 64V  N20  C19  single    1.376  0.020  1.376
 64V  N20  C21  single    1.389  0.020  1.389
 64V  C17  C16  aromatic  1.399  0.020  1.399
 64V  C22  C21  aromatic  1.393  0.020  1.393
 64V  C22  C24  aromatic  1.376  0.020  1.376
 64V  C19  C35  aromatic  1.383  0.020  1.383
 64V  C21  C27  aromatic  1.393  0.020  1.393
 64V  C24  C25  aromatic  1.390  0.020  1.390
 64V  C16  C15  aromatic  1.415  0.020  1.415
 64V  C16  C36  aromatic  1.415  0.020  1.415
 64V  C15  C14  aromatic  1.355  0.020  1.355
 64V  C27  C26  aromatic  1.384  0.020  1.384
 64V  C35  C36  aromatic  1.406  0.020  1.406
 64V  C25  C26  aromatic  1.389  0.020  1.389
 64V  C25  N28  single    1.406  0.020  1.406
 64V  O33  C32  single    1.410  0.020  1.410
 64V  C36  N37  aromatic  1.344  0.020  1.344
 64V  N34  N28  aromatic  1.333  0.020  1.333
 64V  N34  C31  aromatic  1.318  0.020  1.318
 64V  N28  C29  aromatic  1.355  0.020  1.355
 64V  C14  C13  aromatic  1.442  0.020  1.442
 64V  C31  C32  single    1.493  0.020  1.493
 64V  C31  C30  aromatic  1.409  0.020  1.409
 64V  C29  C30  aromatic  1.370  0.020  1.370
 64V  N37  C13  aromatic  1.324  0.020  1.324
 64V  C13  N8   single    1.350  0.020  1.350
 64V  N8   C9   single    1.445  0.020  1.445
 64V  N8   C5   single    1.459  0.020  1.459
 64V  O11  C10  deloc     1.242  0.020  1.242
 64V  C9   C10  single    1.552  0.020  1.552
 64V  C10  O12  deloc     1.246  0.020  1.246
 64V  C5   C4   single    1.527  0.020  1.527
 64V  C5   C6   single    1.528  0.020  1.528
 64V  C4   C3   single    1.521  0.020  1.521
 64V  C3   N2   single    1.450  0.020  1.450
 64V  C6   C7   single    1.522  0.020  1.522
 64V  C7   N2   single    1.450  0.020  1.450
 64V  N2   C1   single    1.445  0.020  1.445
 64V  C4   H1   single    0.970  0.020  1.090
 64V  C4   H2   single    0.970  0.020  1.090
 64V  C5   H3   single    0.970  0.020  1.090
 64V  C6   H4   single    0.970  0.020  1.090
 64V  C6   H5   single    0.970  0.020  1.090
 64V  C7   H6   single    0.970  0.020  1.090
 64V  C7   H7   single    0.970  0.020  1.090
 64V  C15  H8   single    0.930  0.020  1.080
 64V  C17  H9   single    0.930  0.020  1.080
 64V  C24  H10  single    0.930  0.020  1.080
 64V  C26  H11  single    0.930  0.020  1.080
 64V  C1   H12  single    0.970  0.020  1.090
 64V  C1   H13  single    0.970  0.020  1.090
 64V  C1   H14  single    0.970  0.020  1.090
 64V  C3   H16  single    0.970  0.020  1.090
 64V  C3   H17  single    0.970  0.020  1.090
 64V  C9   H18  single    0.970  0.020  1.090
 64V  C9   H19  single    0.970  0.020  1.090
 64V  C14  H21  single    0.930  0.020  1.080
 64V  N20  H22  single    0.860  0.020  1.020
 64V  C27  H23  single    0.930  0.020  1.080
 64V  C29  H24  single    0.930  0.020  1.080
 64V  C30  H25  single    0.930  0.020  1.080
 64V  C32  H26  single    0.970  0.020  1.090
 64V  C32  H27  single    0.970  0.020  1.090
 64V  O33  H28  single    0.850  0.020  0.980
 64V  C35  H29  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
 64V  H2   C4   H1   107.36  3.000
 64V  H2   C4   C3   108.71  3.000
 64V  H1   C4   C3   109.77  3.000
 64V  H2   C4   C5   110.82  3.000
 64V  H1   C4   C5   110.24  3.000
 64V  C3   C4   C5   109.89  3.000
 64V  H3   C5   N8   106.21  3.000
 64V  H3   C5   C6   107.44  3.000
 64V  N8   C5   C6   112.41  3.000
 64V  H3   C5   C4   107.64  3.000
 64V  C6   C5   C4   109.71  3.000
 64V  N8   C5   C4   113.10  3.000
 64V  H5   C6   H4   107.40  3.000
 64V  H5   C6   C7   109.41  3.000
 64V  H4   C6   C7   109.03  3.000
 64V  H5   C6   C5   110.10  3.000
 64V  H4   C6   C5   110.73  3.000
 64V  C7   C6   C5   110.12  3.000
 64V  H7   C7   H6   106.62  3.000
 64V  H7   C7   N2   111.19  3.000
 64V  H6   C7   N2   108.81  3.000
 64V  H7   C7   C6   109.12  3.000
 64V  H6   C7   C6   109.64  3.000
 64V  N2   C7   C6   111.34  3.000
 64V  O12  C10  O11  128.11  3.000
 64V  O12  C10  C9   113.93  3.000
 64V  O11  C10  C9   117.96  3.000
 64V  N37  C13  C14  121.24  3.000
 64V  N37  C13  N8   118.57  3.000
 64V  C14  C13  N8   120.18  3.000
 64V  H8   C15  C16  119.72  3.000
 64V  H8   C15  C14  120.27  3.000
 64V  C16  C15  C14  120.01  3.000
 64V  H9   C17  N18  116.55  3.000
 64V  H9   C17  C16  119.24  3.000
 64V  N18  C17  C16  124.21  3.000
 64V  C27  C21  N20  123.34  3.000
 64V  C27  C21  C22  116.50  3.000
 64V  N20  C21  C22  120.14  3.000
 64V  F23  C22  C24  118.54  3.000
 64V  C24  C22  C21  123.32  3.000
 64V  F23  C22  C21  118.14  3.000
 64V  H10  C24  C25  121.36  3.000
 64V  H10  C24  C22  119.88  3.000
 64V  C25  C24  C22  118.75  3.000
 64V  H11  C26  C27  118.68  3.000
 64V  H11  C26  C25  121.26  3.000
 64V  C27  C26  C25  120.06  3.000
 64V  C3   N2   C1   111.36  3.000
 64V  C1   N2   C7   111.58  3.000
 64V  C3   N2   C7   110.84  3.000
 64V  H17  C3   H16  106.62  3.000
 64V  H17  C3   N2   108.77  3.000
 64V  H16  C3   N2   111.19  3.000
 64V  H17  C3   C4   109.50  3.000
 64V  H16  C3   C4   109.34  3.000
 64V  N2   C3   C4   111.29  3.000
 64V  C9   N8   C13  120.57  3.000
 64V  C9   N8   C5   117.99  3.000
 64V  C13  N8   C5   120.85  3.000
 64V  H19  C9   H18  104.48  3.000
 64V  H19  C9   N8   108.25  3.000
 64V  H18  C9   N8   110.54  3.000
 64V  H19  C9   C10  107.99  3.000
 64V  H18  C9   C10  109.23  3.000
 64V  N8   C9   C10  115.71  3.000
 64V  H21  C14  C15  119.46  3.000
 64V  H21  C14  C13  121.44  3.000
 64V  C15  C14  C13  119.11  3.000
 64V  C36  C16  C17  118.02  3.000
 64V  C36  C16  C15  117.22  3.000
 64V  C17  C16  C15  124.76  3.000
 64V  C19  N18  C17  118.05  3.000
 64V  C35  C19  N20  123.96  3.000
 64V  C35  C19  N18  123.06  3.000
 64V  N20  C19  N18  112.97  3.000
 64V  H22  N20  C19  114.17  3.000
 64V  H22  N20  C21  117.80  3.000
 64V  C19  N20  C21  127.06  3.000
 64V  N28  C25  C26  120.90  3.000
 64V  N28  C25  C24  119.37  3.000
 64V  C26  C25  C24  119.73  3.000
 64V  H23  C27  C26  118.78  3.000
 64V  H23  C27  C21  119.64  3.000
 64V  C26  C27  C21  121.58  3.000
 64V  N34  N28  C29  112.08  3.000
 64V  C29  N28  C25  127.78  3.000
 64V  N34  N28  C25  120.13  3.000
 64V  H24  C29  C30  130.91  3.000
 64V  H24  C29  N28  122.56  3.000
 64V  C30  C29  N28  106.51  3.000
 64V  H25  C30  C31  127.85  3.000
 64V  H25  C30  C29  127.38  3.000
 64V  C31  C30  C29  104.77  3.000
 64V  N34  C31  C32  121.14  3.000
 64V  C32  C31  C30  127.98  3.000
 64V  N34  C31  C30  110.88  3.000
 64V  H27  C32  H26  106.66  3.000
 64V  H27  C32  O33  112.12  3.000
 64V  H26  C32  O33  111.37  3.000
 64V  H27  C32  C31  108.39  3.000
 64V  H26  C32  C31  109.25  3.000
 64V  O33  C32  C31  108.96  3.000
 64V  H28  O33  C32  107.82  3.000
 64V  C31  N34  N28  105.77  3.000
 64V  H29  C35  C36  118.68  3.000
 64V  H29  C35  C19  122.22  3.000
 64V  C36  C35  C19  119.10  3.000
 64V  N37  C36  C35  119.84  3.000
 64V  N37  C36  C16  122.61  3.000
 64V  C35  C36  C16  117.55  3.000
 64V  C36  N37  C13  119.81  3.000
 64V  H14  C1   H13  107.63  3.000
 64V  H14  C1   H12  107.78  3.000
 64V  H13  C1   H12  107.65  3.000
 64V  H14  C1   N2   110.03  3.000
 64V  H13  C1   N2   113.34  3.000
 64V  H12  C1   N2   110.22  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
 64V  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 64V  CONST_02  C16  C36  N37  C13     0.00   0.0  0
 64V  CONST_03  C35  C36  N37  C13   180.00   0.0  0
 64V  CONST_04  N18  C17  C16  C15   180.00   0.0  0
 64V  CONST_05  C35  C36  C16  C15   180.00   0.0  0
 64V  CONST_06  N37  C36  C16  C15     0.00   0.0  0
 64V  CONST_07  N37  C13  C14  C15     0.00   0.0  0
 64V  CONST_08  C35  C19  N18  C17     0.00   0.0  0
 64V  CONST_09  C14  C15  C16  C17   180.00   0.0  0
 64V  CONST_10  C35  C36  C16  C17     0.00   0.0  0
 64V  CONST_11  N37  C36  C16  C17   180.00   0.0  0
 64V  CONST_12  C25  C24  C22  C21     0.00   0.0  0
 64V  CONST_13  C25  C26  C27  C21     0.00   0.0  0
 64V  CONST_14  C26  C27  C21  C22     0.00   0.0  0
 64V  CONST_15  C26  C25  C24  C22     0.00   0.0  0
 64V  CONST_16  N28  C25  C24  C22   180.00   0.0  0
 64V  CONST_17  C27  C21  C22  C24     0.00   0.0  0
 64V  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 64V  CONST_23  C36  C16  C15  C14     0.00   0.0  0
 64V  CONST_24  C36  N37  C13  C14     0.00   0.0  0
 64V  CONST_25  C19  N18  C17  C16     0.00   0.0  0
 64V  CONST_26  C19  C35  C36  C16     0.00   0.0  0
 64V  CONST_27  C36  C16  C17  N18     0.00   0.0  0
 64V  CONST_28  C36  C35  C19  N18     0.00   0.0  0
 64V  CONST_29  N37  C36  C35  C19   180.00   0.0  0
 64V  CONST_30  C31  N34  N28  C25   180.00   0.0  0
 64V  CONST_31  C30  C29  N28  C25   180.00   0.0  0
 64V  CONST_32  N28  C25  C26  C27   180.00   0.0  0
 64V  CONST_33  C30  C31  N34  N28     0.00   0.0  0
 64V  CONST_34  C31  C30  C29  N28     0.00   0.0  0
 64V  CONST_35  C31  N34  N28  C29     0.00   0.0  0
 64V  CONST_36  N34  C31  C30  C29     0.00   0.0  0
 64V  CONST_37  N34  N28  C29  C30     0.00   0.0  0
 64V  CONST_38  N8   C13  C14  C15   180.00   0.0  0
 64V  CONST_39  N20  C19  N18  C17   180.00   0.0  0
 64V  CONST_40  N20  C21  C22  C24   180.00   0.0  0
 64V  CONST_41  N20  C21  C27  C26   180.00   0.0  0
 64V  CONST_42  C36  N37  C13  N8    180.00   0.0  0
 64V  CONST_43  C36  C35  C19  N20   180.00   0.0  0
 64V  CONST_44  C27  C21  C22  F23   180.00   0.0  0
 64V  CONST_45  C25  C24  C22  F23   180.00   0.0  0
 64V  CONST_46  C32  C31  N34  N28   180.00   0.0  0
 64V  CONST_47  C32  C31  C30  C29   180.00   0.0  0
 64V  CONST_48  C14  C13  N8   C5    180.00   0.0  0
 64V  CONST_49  N37  C13  N8   C5      0.00   0.0  0
 64V  CONST_50  H8   C15  C14  C13   180.00   0.0  0
 64V  CONST_51  H9   C17  C16  C15     0.00   0.0  0
 64V  CONST_52  H8   C15  C16  C17     0.00   0.0  0
 64V  CONST_53  H10  C24  C22  C21   180.00   0.0  0
 64V  CONST_54  H11  C26  C27  C21   180.00   0.0  0
 64V  CONST_55  H23  C27  C21  C22   180.00   0.0  0
 64V  CONST_56  H11  C26  C25  C24   180.00   0.0  0
 64V  CONST_57  H10  C24  C25  C26   180.00   0.0  0
 64V  CONST_58  H21  C14  C15  C16   180.00   0.0  0
 64V  CONST_59  H29  C35  C36  C16   180.00   0.0  0
 64V  CONST_60  H29  C35  C19  N18   180.00   0.0  0
 64V  CONST_61  H9   C17  N18  C19   180.00   0.0  0
 64V  CONST_62  H23  C27  C26  C25   180.00   0.0  0
 64V  CONST_63  H24  C29  N28  C25     0.00   0.0  0
 64V  CONST_64  H10  C24  C25  N28     0.00   0.0  0
 64V  CONST_65  H11  C26  C25  N28     0.00   0.0  0
 64V  CONST_66  H25  C30  C29  N28   180.00   0.0  0
 64V  CONST_67  H24  C29  C30  C31   180.00   0.0  0
 64V  CONST_68  H24  C29  N28  N34   180.00   0.0  0
 64V  CONST_69  H25  C30  C31  N34   180.00   0.0  0
 64V  CONST_70  H9   C17  C16  C36   180.00   0.0  0
 64V  CONST_71  H8   C15  C16  C36   180.00   0.0  0
 64V  CONST_72  H29  C35  C36  N37     0.00   0.0  0
 64V  CONST_73  H21  C14  C13  N37   180.00   0.0  0
 64V  CONST_74  C14  C13  N8   C9      0.00   0.0  0
 64V  CONST_75  N37  C13  N8   C9    180.00   0.0  0
 64V  Var_01    C7   N2   C3   C4     60.36  30.0  1
 64V  Var_02    N2   C3   C4   C5    -57.74  30.0  1
 64V  Var_03    N2   C7   C6   C5     57.04  30.0  1
 64V  Var_04    C3   N2   C7   C6    -59.94  30.0  1
 64V  Var_05    C1   N2   C3   C4   -174.80  30.0  1
 64V  Var_06    C1   N2   C7   C6    175.33  30.0  1
 64V  Var_07    N18  C19  N20  C21   178.30  30.0  2
 64V  Var_08    C35  C19  N20  C21    -2.55  30.0  2
 64V  Var_09    C19  N20  C21  C22   133.65  30.0  3
 64V  Var_10    C27  C21  N20  C19   -48.11  30.0  2
 64V  Var_11    H16  C3   C4   C5     65.49  30.0  1
 64V  Var_12    H17  C3   C4   C5   -178.03  30.0  1
 64V  Var_13    H6   C7   C6   C5    177.50  30.0  1
 64V  Var_14    H7   C7   C6   C5    -66.07  30.0  1
 64V  Var_15    H16  C3   N2   C7    -61.80  30.0  1
 64V  Var_16    H17  C3   N2   C7   -178.92  30.0  1
 64V  Var_17    H1   C4   C3   N2   -179.13  30.0  1
 64V  Var_18    H2   C4   C3   N2     63.70  30.0  1
 64V  Var_19    H4   C6   C7   N2    -64.64  30.0  1
 64V  Var_20    H5   C6   C7   N2    178.17  30.0  1
 64V  Var_21    H6   C7   N2   C3    179.11  30.0  1
 64V  Var_22    H7   C7   N2   C3     61.97  30.0  1
 64V  Var_23    O33  C32  C31  C30  -120.33  30.0  2
 64V  Var_24    N34  C31  C32  O33    59.98  30.0  1
 64V  Var_25    H12  C1   N2   C7    -58.60  30.0  3
 64V  Var_26    H13  C1   N2   C7     62.11  30.0  3
 64V  Var_27    H14  C1   N2   C7   -177.33  30.0  3
 64V  Var_28    H22  N20  C21  C22   -34.38  30.0  3
 64V  Var_29    H16  C3   N2   C1     63.04  30.0  1
 64V  Var_30    H17  C3   N2   C1    -54.07  30.0  1
 64V  Var_31    H6   C7   N2   C1     54.39  30.0  1
 64V  Var_32    H7   C7   N2   C1    -62.75  30.0  1
 64V  Var_33    H12  C1   N2   C3    176.97  30.0  3
 64V  Var_34    H13  C1   N2   C3    -62.32  30.0  3
 64V  Var_35    H14  C1   N2   C3     58.24  30.0  3
 64V  Var_36    H22  N20  C19  N18   -13.30  30.0  2
 64V  Var_37    H22  N20  C21  C27   143.86  30.0  3
 64V  Var_38    H26  C32  C31  C30   117.80  30.0  2
 64V  Var_39    H27  C32  C31  C30     1.94  30.0  2
 64V  Var_40    H26  C32  C31  N34   -61.90  30.0  2
 64V  Var_41    H27  C32  C31  N34  -177.75  30.0  2
 64V  Var_42    H22  N20  C19  C35   165.85  30.0  2
 64V  Var_43    C10  C9   N8   C5    101.27  30.0  3
 64V  Var_44    C13  N8   C9   C10   -70.03  30.0  2
 64V  Var_45    H18  C9   N8   C5   -133.92  30.0  3
 64V  Var_46    H19  C9   N8   C5    -20.05  30.0  3
 64V  Var_47    H18  C9   N8   C13    54.78  30.0  3
 64V  Var_48    H19  C9   N8   C13   168.65  30.0  3
 64V  Var_49    O11  C10  C9   N8     -0.64  30.0  3
 64V  Var_50    O12  C10  C9   N8    179.50  30.0  3
 64V  Var_51    H18  C9   C10  O11  -126.12  30.0  2
 64V  Var_52    H19  C9   C10  O11   120.82  30.0  2
 64V  Var_53    H18  C9   C10  O12    54.01  30.0  2
 64V  Var_54    H19  C9   C10  O12   -59.05  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
 64V  chir_01  C5  N8  C4  C6  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
 64V  plan-1  C25  0.020
 64V  plan-1  N28  0.020
 64V  plan-1  C29  0.020
 64V  plan-1  C30  0.020
 64V  plan-1  C31  0.020
 64V  plan-1  C32  0.020
 64V  plan-1  N34  0.020
 64V  plan-1  H24  0.020
 64V  plan-1  H25  0.020
 64V  plan-2  C21  0.020
 64V  plan-2  C22  0.020
 64V  plan-2  C24  0.020
 64V  plan-2  C26  0.020
 64V  plan-2  N20  0.020
 64V  plan-2  F23  0.020
 64V  plan-2  C25  0.020
 64V  plan-2  C27  0.020
 64V  plan-2  N28  0.020
 64V  plan-2  H10  0.020
 64V  plan-2  H11  0.020
 64V  plan-2  H23  0.020
 64V  plan-3  C13  0.020
 64V  plan-3  C15  0.020
 64V  plan-3  C17  0.020
 64V  plan-3  N8   0.020
 64V  plan-3  C14  0.020
 64V  plan-3  C16  0.020
 64V  plan-3  N18  0.020
 64V  plan-3  C19  0.020
 64V  plan-3  N20  0.020
 64V  plan-3  C35  0.020
 64V  plan-3  C36  0.020
 64V  plan-3  N37  0.020
 64V  plan-3  H8   0.020
 64V  plan-3  H9   0.020
 64V  plan-3  H21  0.020
 64V  plan-3  H29  0.020
 64V  plan-4  C5   0.020
 64V  plan-4  C13  0.020
 64V  plan-4  N8   0.020
 64V  plan-4  C9   0.020
 64V  plan-5  C10  0.020
 64V  plan-5  C9   0.020
 64V  plan-5  O11  0.020
 64V  plan-5  O12  0.020

