# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 17:26:34 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
#
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
 VO7  VO7  "N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide"
  ligand  67  36  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VO7
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
 VO7  C19  C  CR16  0  -0.336  -21.1705  -17.3956  -87.3363
 VO7  C20  C  CR6   0   0.237  -21.2458  -17.5552  -88.7092
 VO7  C17  C  C2    0  -0.477  -19.0511  -17.5682  -82.3205
 VO7  C12  C  CH3   0  -0.526  -24.1412  -18.4874  -82.6978
 VO7  C16  C  C1    0  -0.333  -20.1528  -17.7292  -83.0438
 VO7  C15  C  C     0   0.517  -20.1005  -18.0594  -84.4944
 VO7  N14  N  NH1   0  -0.773  -21.3126  -18.1503  -85.0689
 VO7  C01  C  CH3   0  -0.434  -22.3555  -20.0744  -91.0889
 VO7  C03  C  CR6   0   0.367  -21.7298  -18.7866  -89.1849
 VO7  C04  C  CR16  0  -0.534  -22.1112  -19.7821  -88.3022
 VO7  C05  C  CR6   0   0.345  -21.9840  -19.6433  -86.9073
 VO7  C07  C  CH3   0  -0.558  -22.5549  -21.9878  -86.6887
 VO7  C08  C  CH2   0  -0.329  -23.0303  -20.4900  -84.8143
 VO7  C09  C  CH2   0  -0.306  -24.2144  -19.5049  -84.8781
 VO7  C11  C  CH3   0  -0.514  -24.7853  -17.1764  -84.5919
 VO7  C13  C  CR6   0   0.256  -21.4943  -18.4127  -86.4444
 VO7  C22  C  CR6   0   0.577  -20.0880  -15.5073  -89.5362
 VO7  C24  C  CR6   0   0.277  -18.6307  -14.2428  -88.3132
 VO7  C25  C  CR5   0  -0.031  -17.9465  -14.0668  -87.0449
 VO7  C26  C  CR15  0  -0.033  -17.8625  -15.0582  -86.0919
 VO7  C28  C  CR56  0   0.356  -16.7753  -13.3196  -85.2307
 VO7  C29  C  CR56  0   0.036  -17.2487  -12.9277  -86.5027
 VO7  C30  C  CR16  0  -0.404  -17.0004  -11.6137  -86.9208
 VO7  C31  C  CR16  0  -0.254  -16.2930  -10.7631  -86.0931
 VO7  C32  C  CR16  0  -0.284  -15.8221  -11.1859  -84.8417
 VO7  C33  C  CR16  0  -0.295  -16.0602  -12.4697  -84.3925
 VO7  C34  C  CR16  0  -0.435  -18.4625  -13.3976  -89.4096
 VO7  C35  C  CR16  0  -0.024  -19.1851  -13.7118  -90.5486
 VO7  N06  N  NT    0  -0.507  -22.3074  -20.7030  -86.0681
 VO7  N10  N  NT    0  -0.445  -23.9668  -18.2790  -84.1240
 VO7  N21  N  NH1   0  -0.762  -20.9227  -16.5737  -89.6487
 VO7  N23  N  N     0  -0.507  -19.4475  -15.2971  -88.3976
 VO7  N27  N  NR15  0  -0.680  -17.1643  -14.6162  -85.0255
 VO7  N36  N  N     0  -0.469  -20.0005  -14.7472  -90.6384
 VO7  O02  O  O2    0  -0.479  -21.8128  -18.8981  -90.5262
 VO7  O18  O  O     0  -0.492  -19.0442  -18.2223  -85.0944
 VO7  H1   H  HCR6  0   0.274  -20.8198  -16.4609  -86.9288
 VO7  H2   H  H     0   0.255  -18.0641  -17.6710  -82.7532
 VO7  H3   H  H     0   0.257  -19.1022  -17.3260  -81.2679
 VO7  H5   H  HCH3  0   0.241  -23.8770  -17.5796  -82.1550
 VO7  H6   H  HCH3  0   0.213  -25.1752  -18.7555  -82.4384
 VO7  H7   H  HCH3  0   0.243  -23.4897  -19.2857  -82.3417
 VO7  H8   H  H     0   0.273  -21.1285  -17.6161  -82.5830
 VO7  H10  H  HNH1  0   0.435  -22.1772  -18.0394  -84.5127
 VO7  H11  H  HCH3  0   0.261  -22.3288  -19.9402  -92.1674
 VO7  H12  H  HCH3  0   0.229  -21.7683  -20.9588  -90.8290
 VO7  H13  H  HCH3  0   0.230  -23.3913  -20.2339  -90.7784
 VO7  H14  H  HCR6  0   0.297  -22.5178  -20.6978  -88.7033
 VO7  H15  H  HCH3  0   0.257  -22.5674  -22.7572  -85.9195
 VO7  H16  H  HCH3  0   0.218  -23.5063  -22.0450  -87.2331
 VO7  H17  H  HCH3  0   0.246  -21.7538  -22.2420  -87.3826
 VO7  H18  H  HCH2  0   0.259  -23.4009  -21.4673  -84.5113
 VO7  H19  H  HCH2  0   0.245  -22.3407  -20.1889  -84.0226
 VO7  H20  H  HCH2  0   0.257  -24.4064  -19.2368  -85.9188
 VO7  H21  H  HCH2  0   0.232  -25.1277  -19.9980  -84.5164
 VO7  H22  H  HCH3  0   0.238  -24.5367  -16.2720  -84.0361
 VO7  H23  H  HCH3  0   0.239  -24.5883  -16.9878  -85.6474
 VO7  H24  H  HCH3  0   0.208  -25.8617  -17.3610  -84.4712
 VO7  H25  H  HCR5  0   0.302  -18.2510  -16.0636  -86.1197
 VO7  H26  H  HCR6  0   0.243  -17.3606  -11.2460  -87.8716
 VO7  H27  H  HCR6  0   0.249  -16.1019   -9.7476  -86.4149
 VO7  H28  H  HCR6  0   0.252  -15.2703  -10.4953  -84.2177
 VO7  H29  H  HCR6  0   0.263  -15.7095  -12.8026  -83.4239
 VO7  H30  H  HCR6  0   0.259  -17.7941  -12.5520  -89.4047
 VO7  H31  H  HCR6  0   0.267  -19.0946  -13.0924  -91.4350
 VO7  H33  H  HNH1  0   0.398  -21.3179  -16.6881  -90.5690
 VO7  H34  H  HNR5  0   0.416  -16.9608  -15.1635  -84.2043

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
 VO7  C01  O02  single    1.412  0.020  1.412
 VO7  N36  C35  aromatic  1.321  0.020  1.321
 VO7  N36  C22  aromatic  1.342  0.020  1.342
 VO7  O02  C03  single    1.348  0.020  1.348
 VO7  C35  C34  aromatic  1.385  0.020  1.385
 VO7  N21  C22  single    1.359  0.020  1.359
 VO7  N21  C20  single    1.397  0.020  1.397
 VO7  C22  N23  aromatic  1.323  0.020  1.323
 VO7  C34  C24  aromatic  1.394  0.020  1.394
 VO7  C03  C20  aromatic  1.406  0.020  1.406
 VO7  C03  C04  aromatic  1.384  0.020  1.384
 VO7  C20  C19  aromatic  1.384  0.020  1.384
 VO7  C04  C05  aromatic  1.407  0.020  1.407
 VO7  N23  C24  aromatic  1.336  0.020  1.336
 VO7  C24  C25  single    1.452  0.020  1.452
 VO7  C19  C13  aromatic  1.391  0.020  1.391
 VO7  C30  C31  aromatic  1.382  0.020  1.382
 VO7  C30  C29  aromatic  1.401  0.020  1.401
 VO7  C07  N06  single    1.448  0.020  1.448
 VO7  C25  C29  aromatic  1.442  0.020  1.442
 VO7  C25  C26  aromatic  1.378  0.020  1.378
 VO7  C05  C13  aromatic  1.403  0.020  1.403
 VO7  C05  N06  single    1.390  0.020  1.390
 VO7  C31  C32  aromatic  1.402  0.020  1.402
 VO7  C29  C28  aromatic  1.413  0.020  1.413
 VO7  C13  N14  single    1.412  0.020  1.412
 VO7  N06  C08  single    1.463  0.020  1.463
 VO7  C26  N27  aromatic  1.349  0.020  1.349
 VO7  C32  C33  aromatic  1.381  0.020  1.381
 VO7  C28  N27  aromatic  1.369  0.020  1.369
 VO7  C28  C33  aromatic  1.392  0.020  1.392
 VO7  N14  C15  single    1.344  0.020  1.344
 VO7  C08  C09  single    1.542  0.020  1.542
 VO7  O18  C15  double    1.226  0.020  1.226
 VO7  C15  C16  single    1.489  0.020  1.489
 VO7  C09  N10  single    1.460  0.020  1.460
 VO7  C16  C17  double    1.328  0.020  1.328
 VO7  N10  C11  single    1.451  0.020  1.451
 VO7  N10  C12  single    1.452  0.020  1.452
 VO7  C19  H1   single    0.930  0.020  1.080
 VO7  C17  H2   single    0.930  0.020  1.080
 VO7  C17  H3   single    0.930  0.020  1.080
 VO7  C12  H5   single    0.970  0.020  1.090
 VO7  C12  H6   single    0.970  0.020  1.090
 VO7  C12  H7   single    0.970  0.020  1.090
 VO7  C16  H8   single    0.930  0.020  1.080
 VO7  N14  H10  single    0.860  0.020  1.020
 VO7  C01  H11  single    0.970  0.020  1.090
 VO7  C01  H12  single    0.970  0.020  1.090
 VO7  C01  H13  single    0.970  0.020  1.090
 VO7  C04  H14  single    0.930  0.020  1.080
 VO7  C07  H15  single    0.970  0.020  1.090
 VO7  C07  H16  single    0.970  0.020  1.090
 VO7  C07  H17  single    0.970  0.020  1.090
 VO7  C08  H18  single    0.970  0.020  1.090
 VO7  C08  H19  single    0.970  0.020  1.090
 VO7  C09  H20  single    0.970  0.020  1.090
 VO7  C09  H21  single    0.970  0.020  1.090
 VO7  C11  H22  single    0.970  0.020  1.090
 VO7  C11  H23  single    0.970  0.020  1.090
 VO7  C11  H24  single    0.970  0.020  1.090
 VO7  C26  H25  single    0.930  0.020  1.080
 VO7  C30  H26  single    0.930  0.020  1.080
 VO7  C31  H27  single    0.930  0.020  1.080
 VO7  C32  H28  single    0.930  0.020  1.080
 VO7  C33  H29  single    0.930  0.020  1.080
 VO7  C34  H30  single    0.930  0.020  1.080
 VO7  C35  H31  single    0.930  0.020  1.080
 VO7  N21  H33  single    0.860  0.020  1.020
 VO7  N27  H34  single    0.860  0.020  1.020

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
 VO7  H1   C19  C13  117.86  3.000
 VO7  H1   C19  C20  119.50  3.000
 VO7  C13  C19  C20  122.62  3.000
 VO7  N21  C20  C03  117.87  3.000
 VO7  C03  C20  C19  117.09  3.000
 VO7  N21  C20  C19  125.00  3.000
 VO7  H3   C17  H2   116.97  3.000
 VO7  H3   C17  C16  121.22  3.000
 VO7  H2   C17  C16  121.82  3.000
 VO7  H7   C12  H6   107.84  3.000
 VO7  H7   C12  H5   107.59  3.000
 VO7  H6   C12  H5   108.28  3.000
 VO7  H7   C12  N10  110.74  3.000
 VO7  H6   C12  N10  112.32  3.000
 VO7  H5   C12  N10  109.91  3.000
 VO7  H8   C16  C15  117.94  3.000
 VO7  H8   C16  C17  120.14  3.000
 VO7  C15  C16  C17  121.92  3.000
 VO7  O18  C15  N14  123.97  3.000
 VO7  O18  C15  C16  122.46  3.000
 VO7  N14  C15  C16  113.56  3.000
 VO7  H10  N14  C13  115.87  3.000
 VO7  H10  N14  C15  121.11  3.000
 VO7  C13  N14  C15  123.01  3.000
 VO7  H13  C01  H12  108.87  3.000
 VO7  H13  C01  H11  108.86  3.000
 VO7  H12  C01  H11  108.82  3.000
 VO7  H13  C01  O02  111.87  3.000
 VO7  H12  C01  O02  111.88  3.000
 VO7  H11  C01  O02  106.44  3.000
 VO7  O02  C03  C04  123.91  3.000
 VO7  C04  C03  C20  120.59  3.000
 VO7  O02  C03  C20  115.48  3.000
 VO7  H14  C04  C05  119.08  3.000
 VO7  H14  C04  C03  118.49  3.000
 VO7  C05  C04  C03  122.43  3.000
 VO7  N06  C05  C13  123.42  3.000
 VO7  N06  C05  C04  120.14  3.000
 VO7  C13  C05  C04  116.43  3.000
 VO7  H17  C07  H16  108.01  3.000
 VO7  H17  C07  H15  107.08  3.000
 VO7  H16  C07  H15  107.69  3.000
 VO7  H17  C07  N06  110.74  3.000
 VO7  H16  C07  N06  114.01  3.000
 VO7  H15  C07  N06  109.05  3.000
 VO7  H19  C08  H18  105.12  3.000
 VO7  H19  C08  N06  110.45  3.000
 VO7  H18  C08  N06  106.03  3.000
 VO7  H19  C08  C09  109.80  3.000
 VO7  H18  C08  C09  108.89  3.000
 VO7  N06  C08  C09  115.92  3.000
 VO7  H21  C09  H20  106.12  3.000
 VO7  H21  C09  N10  110.34  3.000
 VO7  H20  C09  N10  108.41  3.000
 VO7  H21  C09  C08  109.76  3.000
 VO7  H20  C09  C08  109.36  3.000
 VO7  N10  C09  C08  112.63  3.000
 VO7  H24  C11  H23  108.21  3.000
 VO7  H24  C11  H22  107.86  3.000
 VO7  H23  C11  H22  107.99  3.000
 VO7  H24  C11  N10  112.93  3.000
 VO7  H23  C11  N10  109.99  3.000
 VO7  H22  C11  N10  109.72  3.000
 VO7  C05  C13  N14  121.96  3.000
 VO7  N14  C13  C19  117.31  3.000
 VO7  C05  C13  C19  120.73  3.000
 VO7  N36  C22  N23  125.82  3.000
 VO7  N23  C22  N21  119.55  3.000
 VO7  N36  C22  N21  114.63  3.000
 VO7  N23  C24  C34  120.15  3.000
 VO7  N23  C24  C25  116.03  3.000
 VO7  C34  C24  C25  123.81  3.000
 VO7  C29  C25  C26  106.20  3.000
 VO7  C26  C25  C24  123.07  3.000
 VO7  C29  C25  C24  130.73  3.000
 VO7  H25  C26  N27  120.82  3.000
 VO7  H25  C26  C25  129.15  3.000
 VO7  N27  C26  C25  110.03  3.000
 VO7  N27  C28  C33  129.36  3.000
 VO7  C33  C28  C29  123.04  3.000
 VO7  N27  C28  C29  107.60  3.000
 VO7  C30  C29  C28  118.00  3.000
 VO7  C28  C29  C25  106.36  3.000
 VO7  C30  C29  C25  135.60  3.000
 VO7  H26  C30  C31  119.21  3.000
 VO7  H26  C30  C29  121.49  3.000
 VO7  C31  C30  C29  119.29  3.000
 VO7  H27  C31  C32  119.27  3.000
 VO7  H27  C31  C30  119.34  3.000
 VO7  C32  C31  C30  121.39  3.000
 VO7  H28  C32  C33  119.58  3.000
 VO7  H28  C32  C31  119.57  3.000
 VO7  C33  C32  C31  120.85  3.000
 VO7  H29  C33  C32  121.41  3.000
 VO7  H29  C33  C28  121.17  3.000
 VO7  C32  C33  C28  117.42  3.000
 VO7  H30  C34  C35  120.34  3.000
 VO7  H30  C34  C24  123.14  3.000
 VO7  C35  C34  C24  116.50  3.000
 VO7  H31  C35  N36  116.32  3.000
 VO7  H31  C35  C34  119.92  3.000
 VO7  N36  C35  C34  123.76  3.000
 VO7  C08  N06  C07  114.33  3.000
 VO7  C08  N06  C05  121.43  3.000
 VO7  C07  N06  C05  117.22  3.000
 VO7  C11  N10  C09  112.08  3.000
 VO7  C11  N10  C12  110.98  3.000
 VO7  C09  N10  C12  111.49  3.000
 VO7  H33  N21  C22  113.92  3.000
 VO7  H33  N21  C20  116.34  3.000
 VO7  C22  N21  C20  129.64  3.000
 VO7  C24  N23  C22  118.39  3.000
 VO7  H34  N27  C28  125.39  3.000
 VO7  H34  N27  C26  124.80  3.000
 VO7  C28  N27  C26  109.81  3.000
 VO7  C35  N36  C22  115.37  3.000
 VO7  C03  O02  C01  119.27  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
 VO7  CONST_01  C04  C03  C20  C19     0.00   0.0  0
 VO7  CONST_02  C04  C05  C13  C19     0.00   0.0  0
 VO7  CONST_03  C05  C04  C03  C20     0.00   0.0  0
 VO7  CONST_04  C05  C13  C19  C20     0.00   0.0  0
 VO7  CONST_05  C13  C19  C20  C03     0.00   0.0  0
 VO7  CONST_06  C13  C05  C04  C03     0.00   0.0  0
 VO7  CONST_07  C34  C35  N36  C22     0.00   0.0  0
 VO7  CONST_08  C34  C24  N23  C22     0.00   0.0  0
 VO7  CONST_09  C25  C24  N23  C22   180.00   0.0  0
 VO7  CONST_10  N36  C35  C34  C24     0.00   0.0  0
 VO7  CONST_11  N36  C22  N23  C24     0.00   0.0  0
 VO7  CONST_12  C30  C29  C25  C24     0.00   0.0  0
 VO7  CONST_13  C28  C29  C25  C24   180.00   0.0  0
 VO7  CONST_14  N27  C26  C25  C24   180.00   0.0  0
 VO7  CONST_15  C35  C34  C24  C25   180.00   0.0  0
 VO7  CONST_16  C31  C30  C29  C25   180.00   0.0  0
 VO7  CONST_17  N27  C28  C29  C25     0.00   0.0  0
 VO7  CONST_18  C33  C28  C29  C25   180.00   0.0  0
 VO7  CONST_19  C28  N27  C26  C25     0.00   0.0  0
 VO7  CONST_22  C30  C29  C25  C26   180.00   0.0  0
 VO7  CONST_23  C28  C29  C25  C26     0.00   0.0  0
 VO7  CONST_24  C29  C28  N27  C26     0.00   0.0  0
 VO7  CONST_25  C33  C28  N27  C26   180.00   0.0  0
 VO7  CONST_26  C31  C30  C29  C28     0.00   0.0  0
 VO7  CONST_27  C31  C32  C33  C28     0.00   0.0  0
 VO7  CONST_28  C32  C31  C30  C29     0.00   0.0  0
 VO7  CONST_31  N27  C26  C25  C29     0.00   0.0  0
 VO7  CONST_32  C32  C33  C28  C29     0.00   0.0  0
 VO7  CONST_33  C33  C32  C31  C30     0.00   0.0  0
 VO7  CONST_34  N27  C28  C29  C30   180.00   0.0  0
 VO7  CONST_35  C33  C28  C29  C30     0.00   0.0  0
 VO7  CONST_36  N27  C28  C33  C32   180.00   0.0  0
 VO7  CONST_37  N23  C22  N36  C35     0.00   0.0  0
 VO7  CONST_38  N23  C24  C34  C35     0.00   0.0  0
 VO7  CONST_39  O02  C03  C20  C19   180.00   0.0  0
 VO7  CONST_40  N06  C05  C13  C19   180.00   0.0  0
 VO7  CONST_41  N14  C13  C19  C20   180.00   0.0  0
 VO7  CONST_42  C04  C05  C13  N14   180.00   0.0  0
 VO7  CONST_43  N06  C05  C04  C03   180.00   0.0  0
 VO7  CONST_44  N21  C20  C03  C04   180.00   0.0  0
 VO7  CONST_45  O02  C03  C04  C05   180.00   0.0  0
 VO7  CONST_46  N21  C20  C19  C13   180.00   0.0  0
 VO7  CONST_47  N21  C22  N23  C24   180.00   0.0  0
 VO7  CONST_48  N21  C22  N36  C35   180.00   0.0  0
 VO7  CONST_49  H14  C04  C03  C20   180.00   0.0  0
 VO7  CONST_50  H1   C19  C20  C03   180.00   0.0  0
 VO7  CONST_51  H1   C19  C13  C05   180.00   0.0  0
 VO7  CONST_52  H14  C04  C05  C13   180.00   0.0  0
 VO7  CONST_53  H31  C35  N36  C22   180.00   0.0  0
 VO7  CONST_54  H31  C35  C34  C24   180.00   0.0  0
 VO7  CONST_55  H25  C26  C25  C24     0.00   0.0  0
 VO7  CONST_56  H30  C34  C24  C25     0.00   0.0  0
 VO7  CONST_57  H26  C30  C29  C25     0.00   0.0  0
 VO7  CONST_58  H34  N27  C26  C25   180.00   0.0  0
 VO7  CONST_59  H26  C30  C29  C28   180.00   0.0  0
 VO7  CONST_60  H25  C26  N27  C28   180.00   0.0  0
 VO7  CONST_61  H28  C32  C33  C28   180.00   0.0  0
 VO7  CONST_62  H27  C31  C30  C29   180.00   0.0  0
 VO7  CONST_63  H25  C26  C25  C29   180.00   0.0  0
 VO7  CONST_64  H34  N27  C28  C29   180.00   0.0  0
 VO7  CONST_65  H29  C33  C28  C29   180.00   0.0  0
 VO7  CONST_66  H28  C32  C31  C30   180.00   0.0  0
 VO7  CONST_67  H29  C33  C32  C31   180.00   0.0  0
 VO7  CONST_68  H26  C30  C31  C32   180.00   0.0  0
 VO7  CONST_69  H27  C31  C32  C33   180.00   0.0  0
 VO7  CONST_70  H34  N27  C28  C33     0.00   0.0  0
 VO7  CONST_71  H30  C34  C24  N23   180.00   0.0  0
 VO7  CONST_72  H29  C33  C28  N27     0.00   0.0  0
 VO7  CONST_73  H30  C34  C35  N36   180.00   0.0  0
 VO7  CONST_76  C07  N06  C05  C04     0.00   0.0  0
 VO7  CONST_78  C13  C05  N06  C07   180.00   0.0  0
 VO7  CONST_82  C13  N14  C15  C16   180.00   0.0  0
 VO7  CONST_83  O18  C15  N14  C13     0.00   0.0  0
 VO7  CONST_84  H10  N14  C15  C16     0.00   0.0  0
 VO7  CONST_85  H10  N14  C15  O18   180.00   0.0  0
 VO7  Var_01    C22  N21  C20  C19    24.95  30.0  2
 VO7  Var_02    N36  C22  N21  C20  -179.89  30.0  2
 VO7  Var_03    N23  C22  N21  C20    -0.02  30.0  2
 VO7  Var_04    C22  N21  C20  C03  -157.40  30.0  2
 VO7  Var_05    C01  O02  C03  C20  -176.64  30.0  2
 VO7  Var_06    C04  C03  O02  C01     2.03  30.0  2
 VO7  Var_07    H33  N21  C20  C19  -159.01  30.0  2
 VO7  Var_08    H33  N21  C20  C03    18.64  30.0  2
 VO7  Var_09    H33  N21  C22  N23  -176.14  30.0  3
 VO7  Var_10    H33  N21  C22  N36     3.99  30.0  3
 VO7  Var_11    C09  C08  N06  C05    42.98  30.0  3
 VO7  Var_12    H11  C01  O02  C03   179.64  30.0  3
 VO7  Var_13    H12  C01  O02  C03   -61.61  30.0  3
 VO7  Var_14    H13  C01  O02  C03    60.85  30.0  3
 VO7  Var_15    H15  C07  N06  C05   167.12  30.0  3
 VO7  Var_16    H16  C07  N06  C05   -72.50  30.0  3
 VO7  Var_17    H17  C07  N06  C05    49.55  30.0  3
 VO7  Var_18    H18  C08  N06  C05   163.93  30.0  3
 VO7  Var_19    H19  C08  N06  C05   -82.70  30.0  3
 VO7  Var_20    N14  C15  C16  C17  -178.37  30.0  2
 VO7  Var_21    O18  C15  C16  C17     1.24  30.0  2
 VO7  Var_22    C08  C09  N10  C12   -77.83  30.0  1
 VO7  Var_23    C09  C08  N06  C07  -106.86  30.0  3
 VO7  Var_24    C11  N10  C09  C08   157.07  30.0  3
 VO7  Var_25    N10  C09  C08  N06  -112.13  30.0  3
 VO7  Var_26    H2   C17  C16  C15    -0.07   0.0  2
 VO7  Var_27    H3   C17  C16  C15   179.85   0.0  2
 VO7  Var_28    H20  C09  N10  C12   161.02  30.0  1
 VO7  Var_29    H21  C09  N10  C12    45.20  30.0  1
 VO7  Var_30    H22  C11  N10  C12    57.28  30.0  3
 VO7  Var_31    H23  C11  N10  C12   175.93  30.0  3
 VO7  Var_32    H24  C11  N10  C12   -63.09  30.0  3
 VO7  Var_33    H8   C16  C15  N14     1.34  30.0  2
 VO7  Var_34    H18  C08  N06  C07    14.08  30.0  3
 VO7  Var_35    H19  C08  N06  C07   127.45  30.0  3
 VO7  Var_36    H15  C07  N06  C08   -41.69  30.0  3
 VO7  Var_37    H16  C07  N06  C08    78.68  30.0  3
 VO7  Var_38    H17  C07  N06  C08  -159.27  30.0  3
 VO7  Var_39    H22  C11  N10  C09  -177.35  30.0  3
 VO7  Var_40    H23  C11  N10  C09   -58.70  30.0  3
 VO7  Var_41    H24  C11  N10  C09    62.29  30.0  3
 VO7  Var_42    H5   C12  N10  C09   175.70  30.0  3
 VO7  Var_43    H6   C12  N10  C09   -63.69  30.0  3
 VO7  Var_44    H7   C12  N10  C09    56.96  30.0  3
 VO7  Var_45    H20  C09  N10  C11    35.92  30.0  1
 VO7  Var_46    H21  C09  N10  C11   -79.90  30.0  1
 VO7  Var_47    H5   C12  N10  C11   -58.59  30.0  3
 VO7  Var_48    H6   C12  N10  C11    62.02  30.0  3
 VO7  Var_49    H7   C12  N10  C11  -177.34  30.0  3
 VO7  Var_50    H20  C09  C08  N06     8.48  30.0  3
 VO7  Var_51    H21  C09  C08  N06   124.51  30.0  3
 VO7  Var_52    H18  C08  C09  N10   128.47  30.0  1
 VO7  Var_53    H19  C08  C09  N10    13.88  30.0  1
 VO7  Var_54    H8   C16  C15  O18  -179.05  30.0  2
 VO7  Var_55    H8   C16  C17  H2   -179.78   0.0  2
 VO7  Var_56    H8   C16  C17  H3      0.15   0.0  2

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
 VO7  plan-1  C19  0.020
 VO7  plan-1  C20  0.020
 VO7  plan-1  N14  0.020
 VO7  plan-1  C03  0.020
 VO7  plan-1  C04  0.020
 VO7  plan-1  C05  0.020
 VO7  plan-1  C13  0.020
 VO7  plan-1  N06  0.020
 VO7  plan-1  N21  0.020
 VO7  plan-1  O02  0.020
 VO7  plan-1  H1   0.020
 VO7  plan-1  H14  0.020
 VO7  plan-2  C22  0.020
 VO7  plan-2  C24  0.020
 VO7  plan-2  C25  0.020
 VO7  plan-2  C34  0.020
 VO7  plan-2  C35  0.020
 VO7  plan-2  N21  0.020
 VO7  plan-2  N23  0.020
 VO7  plan-2  N36  0.020
 VO7  plan-2  H30  0.020
 VO7  plan-2  H31  0.020
 VO7  plan-3  C24  0.020
 VO7  plan-3  C25  0.020
 VO7  plan-3  C26  0.020
 VO7  plan-3  C28  0.020
 VO7  plan-3  C29  0.020
 VO7  plan-3  C30  0.020
 VO7  plan-3  C31  0.020
 VO7  plan-3  C32  0.020
 VO7  plan-3  C33  0.020
 VO7  plan-3  N27  0.020
 VO7  plan-3  H25  0.020
 VO7  plan-3  H26  0.020
 VO7  plan-3  H27  0.020
 VO7  plan-3  H28  0.020
 VO7  plan-3  H29  0.020
 VO7  plan-3  H34  0.020
 VO7  plan-4  C16  0.020
 VO7  plan-4  C15  0.020
 VO7  plan-4  N14  0.020
 VO7  plan-4  C13  0.020
 VO7  plan-4  O18  0.020
 VO7  plan-4  H10  0.020
 VO7  plan-5  C05  0.020
 VO7  plan-5  C07  0.020
 VO7  plan-5  C08  0.020
 VO7  plan-5  N06  0.020
 VO7  plan-6  C17  0.020
 VO7  plan-6  C16  0.020
 VO7  plan-6  C15  0.020
 VO7  plan-6  H2   0.020
 VO7  plan-6  H3   0.020
 VO7  plan-6  H8   0.020

