# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 19:42:16 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: [4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C
#
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
 V5Z  V5Z  '[4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(~{Z})-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium'  ligand  56  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V5Z
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
 V5Z  C01  C  CH3   0  -0.433  24.0428   7.6511   0.8016
 V5Z  C03  C  CR6   0   0.361  22.2221   9.1760   0.7937
 V5Z  C04  C  CR16  0  -0.491  22.4300   9.5714   2.1008
 V5Z  C05  C  CR6   0   0.188  21.5629  10.5022   2.6887
 V5Z  C06  C  C1    0  -0.376  21.7071  10.9676   4.0444
 V5Z  C07  C  CR5   0   0.090  22.6704  10.6890   4.9540
 V5Z  C09  C  CR5   0   0.506  24.4301   9.9002   5.8975
 V5Z  C10  C  C1    0  -0.189  25.6938   9.2433   6.1879
 V5Z  C14  C  CR6   0   0.295  24.2204  10.8771   8.2110
 V5Z  C15  C  CR16  0  -0.256  24.6251  12.1270   8.6467
 V5Z  C16  C  CR16  0  -0.304  24.9806  12.3220   9.9739
 V5Z  C17  C  CR6   0   0.334  24.9370  11.2575  10.8580
 V5Z  C19  C  CH3   0  -0.587  25.7430  12.8129  12.6164
 V5Z  C20  C  CH3   0  -0.553  26.4245  10.4961  12.6364
 V5Z  C21  C  CH3   0  -0.553  24.1043  11.1238  13.1441
 V5Z  C22  C  CR16  0  -0.260  24.5387   9.9995  10.4233
 V5Z  C23  C  CR16  0  -0.254  24.1719   9.8139   9.1036
 V5Z  C24  C  CR5   0   0.529  22.6726  11.2438   6.3201
 V5Z  C26  C  CR16  0  -0.470  20.4933  11.0194   1.9435
 V5Z  C27  C  CR6   0   0.339  20.2901  10.6286   0.6296
 V5Z  C29  C  CH3   0  -0.438  18.3771  11.9962   0.3576
 V5Z  C30  C  CR6   0   0.203  21.1574   9.6982   0.0456
 V5Z  N08  N  N     0  -0.458  23.7804   9.8832   4.7843
 V5Z  N11  N  N     0  -0.061  26.3833   8.4608   5.4543
 V5Z  N13  N  NR5   0  -0.698  23.8249  10.6928   6.8699
 V5Z  N18  N  NT    1  -0.481  25.2990  11.4253  12.2878
 V5Z  O02  O  O2    0  -0.490  22.9798   8.2881   0.1199
 V5Z  O12  O  OH1   0  -0.511  25.8770   8.1787   4.2473
 V5Z  O25  O  O     0  -0.426  21.8998  11.9829   6.8876
 V5Z  O28  O  O2    0  -0.464  19.3036  11.0692  -0.1704
 V5Z  O31  O  OH1   0  -0.603  20.9352   9.3325  -1.2231
 V5Z  H1   H  HCH3  0   0.264  24.4899   6.9565   0.0956
 V5Z  H2   H  HCH3  0   0.232  24.8024   8.3668   1.1252
 V5Z  H3   H  HCH3  0   0.232  23.6862   7.0944   1.6717
 V5Z  H4   H  HCR6  0   0.306  23.2525   9.1746   2.6760
 V5Z  H6   H  H     0   0.274  20.9317  11.6452   4.3881
 V5Z  H8   H  H     0   0.294  26.1480   9.4383   7.1509
 V5Z  H9   H  HCR6  0   0.291  24.6759  12.9575   7.9559
 V5Z  H10  H  HCR6  0   0.304  25.2889  13.3110  10.2760
 V5Z  H11  H  HCH3  0   0.315  25.9878  12.8390  13.6742
 V5Z  H12  H  HCH3  0   0.307  26.6257  13.0663  12.0360
 V5Z  H13  H  HCH3  0   0.307  24.9384  13.5157  12.4201
 V5Z  H14  H  HCH3  0   0.300  26.6833  10.6477  13.6808
 V5Z  H15  H  HCH3  0   0.303  26.1161   9.4666  12.4887
 V5Z  H16  H  HCH3  0   0.304  27.2740  10.7280  12.0001
 V5Z  H17  H  HCH3  0   0.300  24.3817  11.2762  14.1839
 V5Z  H18  H  HCH3  0   0.304  23.3003  11.7999  12.8671
 V5Z  H19  H  HCH3  0   0.303  23.7916  10.0949  12.9996
 V5Z  H20  H  HCR6  0   0.302  24.4906   9.1498  11.0903
 V5Z  H21  H  HCR6  0   0.297  23.8448   8.8372   8.7719
 V5Z  H22  H  HCR6  0   0.288  19.8315  11.7352   2.4129
 V5Z  H23  H  HCH3  0   0.262  17.6667  12.2084  -0.4374
 V5Z  H24  H  HCH3  0   0.229  17.8349  11.5886   1.2151
 V5Z  H25  H  HCH3  0   0.229  18.8592  12.9306   0.6572
 V5Z  H26  H  HOH1  0   0.487  26.5214   7.5779   3.8530
 V5Z  H27  H  HOH1  0   0.477  21.5975   8.6862  -1.5013

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
 V5Z  O31  C30  single    1.339  0.020  1.339
 V5Z  C01  O02  single    1.414  0.020  1.414
 V5Z  O28  C29  single    1.413  0.020  1.413
 V5Z  O28  C27  single    1.344  0.020  1.344
 V5Z  C30  C27  aromatic  1.400  0.020  1.400
 V5Z  C30  C03  aromatic  1.402  0.020  1.402
 V5Z  O02  C03  single    1.348  0.020  1.348
 V5Z  C27  C26  aromatic  1.386  0.020  1.386
 V5Z  C03  C04  aromatic  1.381  0.020  1.381
 V5Z  C26  C05  aromatic  1.402  0.020  1.402
 V5Z  C04  C05  aromatic  1.401  0.020  1.401
 V5Z  C05  C06  single    1.441  0.020  1.441
 V5Z  C06  C07  double    1.354  0.020  1.354
 V5Z  N08  C07  single    1.382  0.020  1.382
 V5Z  N08  C09  double    1.289  0.020  1.289
 V5Z  C07  C24  single    1.474  0.020  1.474
 V5Z  O12  N11  single    1.339  0.020  1.339
 V5Z  N11  C10  double    1.275  0.020  1.275
 V5Z  C09  C10  single    1.454  0.020  1.454
 V5Z  C09  N13  single    1.393  0.020  1.393
 V5Z  C24  O25  double    1.211  0.020  1.211
 V5Z  C24  N13  single    1.391  0.020  1.391
 V5Z  N13  C14  single    1.410  0.020  1.410
 V5Z  C14  C15  aromatic  1.384  0.020  1.384
 V5Z  C14  C23  aromatic  1.389  0.020  1.389
 V5Z  C15  C16  aromatic  1.388  0.020  1.388
 V5Z  C23  C22  aromatic  1.382  0.020  1.382
 V5Z  C16  C17  aromatic  1.384  0.020  1.384
 V5Z  C22  C17  aromatic  1.389  0.020  1.389
 V5Z  C17  N18  single    1.484  0.020  1.484
 V5Z  N18  C19  single    1.494  0.020  1.494
 V5Z  N18  C20  single    1.500  0.020  1.500
 V5Z  N18  C21  single    1.500  0.020  1.500
 V5Z  C01  H1   single    0.970  0.020  1.090
 V5Z  C01  H2   single    0.970  0.020  1.090
 V5Z  C01  H3   single    0.970  0.020  1.090
 V5Z  C04  H4   single    0.930  0.020  1.080
 V5Z  C06  H6   single    0.930  0.020  1.080
 V5Z  C10  H8   single    0.930  0.020  1.080
 V5Z  C15  H9   single    0.930  0.020  1.080
 V5Z  C16  H10  single    0.930  0.020  1.080
 V5Z  C19  H11  single    0.970  0.020  1.090
 V5Z  C19  H12  single    0.970  0.020  1.090
 V5Z  C19  H13  single    0.970  0.020  1.090
 V5Z  C20  H14  single    0.970  0.020  1.090
 V5Z  C20  H15  single    0.970  0.020  1.090
 V5Z  C20  H16  single    0.970  0.020  1.090
 V5Z  C21  H17  single    0.970  0.020  1.090
 V5Z  C21  H18  single    0.970  0.020  1.090
 V5Z  C21  H19  single    0.970  0.020  1.090
 V5Z  C22  H20  single    0.930  0.020  1.080
 V5Z  C23  H21  single    0.930  0.020  1.080
 V5Z  C26  H22  single    0.930  0.020  1.080
 V5Z  C29  H23  single    0.970  0.020  1.090
 V5Z  C29  H24  single    0.970  0.020  1.090
 V5Z  C29  H25  single    0.970  0.020  1.090
 V5Z  O12  H26  single    0.850  0.020  0.980
 V5Z  O31  H27  single    0.850  0.020  0.980

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
 V5Z  H3   C01  H2   108.95  3.000
 V5Z  H3   C01  H1   109.02  3.000
 V5Z  H2   C01  H1   108.97  3.000
 V5Z  H3   C01  O02  111.59  3.000
 V5Z  H2   C01  O02  111.73  3.000
 V5Z  H1   C01  O02  106.49  3.000
 V5Z  O02  C03  C30  113.92  3.000
 V5Z  O02  C03  C04  125.24  3.000
 V5Z  C30  C03  C04  120.84  3.000
 V5Z  H4   C04  C05  119.49  3.000
 V5Z  H4   C04  C03  120.91  3.000
 V5Z  C05  C04  C03  119.60  3.000
 V5Z  C26  C05  C06  117.21  3.000
 V5Z  C06  C05  C04  123.19  3.000
 V5Z  C26  C05  C04  119.60  3.000
 V5Z  H6   C06  C07  115.08  3.000
 V5Z  H6   C06  C05  115.35  3.000
 V5Z  C07  C06  C05  129.57  3.000
 V5Z  N08  C07  C24  109.39  3.000
 V5Z  C24  C07  C06  123.10  3.000
 V5Z  N08  C07  C06  127.51  3.000
 V5Z  N13  C09  N08  113.04  3.000
 V5Z  N13  C09  C10  119.70  3.000
 V5Z  N08  C09  C10  127.21  3.000
 V5Z  H8   C10  N11  113.30  3.000
 V5Z  H8   C10  C09  117.46  3.000
 V5Z  N11  C10  C09  129.24  3.000
 V5Z  N13  C14  C23  120.08  3.000
 V5Z  C23  C14  C15  119.94  3.000
 V5Z  N13  C14  C15  119.96  3.000
 V5Z  H9   C15  C16  119.40  3.000
 V5Z  H9   C15  C14  120.41  3.000
 V5Z  C16  C15  C14  120.18  3.000
 V5Z  H10  C16  C17  122.34  3.000
 V5Z  H10  C16  C15  118.01  3.000
 V5Z  C17  C16  C15  119.65  3.000
 V5Z  N18  C17  C22  118.27  3.000
 V5Z  N18  C17  C16  121.37  3.000
 V5Z  C22  C17  C16  120.36  3.000
 V5Z  H13  C19  H12  110.76  3.000
 V5Z  H13  C19  H11  109.11  3.000
 V5Z  H12  C19  H11  109.37  3.000
 V5Z  H13  C19  N18  109.95  3.000
 V5Z  H12  C19  N18  109.92  3.000
 V5Z  H11  C19  N18  107.67  3.000
 V5Z  H16  C20  H15  110.18  3.000
 V5Z  H16  C20  H14  110.30  3.000
 V5Z  H15  C20  H14  109.33  3.000
 V5Z  H16  C20  N18  108.56  3.000
 V5Z  H15  C20  N18  110.05  3.000
 V5Z  H14  C20  N18  108.40  3.000
 V5Z  H19  C21  H18  110.05  3.000
 V5Z  H19  C21  H17  109.51  3.000
 V5Z  H18  C21  H17  110.21  3.000
 V5Z  H19  C21  N18  110.12  3.000
 V5Z  H18  C21  N18  108.59  3.000
 V5Z  H17  C21  N18  108.34  3.000
 V5Z  H20  C22  C23  118.14  3.000
 V5Z  H20  C22  C17  122.09  3.000
 V5Z  C23  C22  C17  119.76  3.000
 V5Z  H21  C23  C22  119.61  3.000
 V5Z  H21  C23  C14  120.29  3.000
 V5Z  C22  C23  C14  120.10  3.000
 V5Z  O25  C24  N13  125.85  3.000
 V5Z  N13  C24  C07  102.62  3.000
 V5Z  O25  C24  C07  131.53  3.000
 V5Z  H22  C26  C27  120.55  3.000
 V5Z  H22  C26  C05  118.68  3.000
 V5Z  C27  C26  C05  120.77  3.000
 V5Z  O28  C27  C30  115.11  3.000
 V5Z  C30  C27  C26  119.49  3.000
 V5Z  O28  C27  C26  125.41  3.000
 V5Z  H25  C29  H24  108.81  3.000
 V5Z  H25  C29  H23  108.77  3.000
 V5Z  H24  C29  H23  108.80  3.000
 V5Z  H25  C29  O28  111.97  3.000
 V5Z  H24  C29  O28  111.94  3.000
 V5Z  H23  C29  O28  106.45  3.000
 V5Z  O31  C30  C27  118.30  3.000
 V5Z  C27  C30  C03  119.71  3.000
 V5Z  O31  C30  C03  122.00  3.000
 V5Z  C09  N08  C07  106.92  3.000
 V5Z  O12  N11  C10  116.33  3.000
 V5Z  C24  N13  C14  123.81  3.000
 V5Z  C14  N13  C09  128.06  3.000
 V5Z  C24  N13  C09  108.03  3.000
 V5Z  C21  N18  C20  109.89  3.000
 V5Z  C21  N18  C19  107.32  3.000
 V5Z  C20  N18  C19  107.53  3.000
 V5Z  C21  N18  C17  109.44  3.000
 V5Z  C20  N18  C17  109.68  3.000
 V5Z  C19  N18  C17  112.92  3.000
 V5Z  C03  O02  C01  118.57  3.000
 V5Z  H26  O12  N11  104.30  3.000
 V5Z  C29  O28  C27  118.28  3.000
 V5Z  H27  O31  C30  109.98  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
 V5Z  CONST_01  C26  C27  C30  C03     0.00   0.0  0
 V5Z  CONST_02  C26  C05  C04  C03     0.00   0.0  0
 V5Z  CONST_03  C27  C30  C03  C04     0.00   0.0  0
 V5Z  CONST_04  C27  C26  C05  C04     0.00   0.0  0
 V5Z  CONST_05  C30  C27  C26  C05     0.00   0.0  0
 V5Z  CONST_06  C30  C03  C04  C05     0.00   0.0  0
 V5Z  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 V5Z  CONST_08  C17  C22  C23  C14     0.00   0.0  0
 V5Z  CONST_09  C22  C23  C14  C15     0.00   0.0  0
 V5Z  CONST_10  C22  C17  C16  C15     0.00   0.0  0
 V5Z  CONST_11  C23  C14  C15  C16     0.00   0.0  0
 V5Z  CONST_12  C23  C22  C17  C16     0.00   0.0  0
 V5Z  CONST_13  N13  C14  C15  C16   180.00   0.0  0
 V5Z  CONST_14  N13  C14  C23  C22   180.00   0.0  0
 V5Z  CONST_15  N13  C09  N08  C07     0.00   0.0  0
 V5Z  CONST_16  C09  N13  C24  C07     0.00   0.0  0
 V5Z  CONST_17  C14  N13  C24  C07   180.00   0.0  0
 V5Z  CONST_18  C24  C07  N08  C09     0.00   0.0  0
 V5Z  CONST_19  N08  C09  N13  C14   180.00   0.0  0
 V5Z  CONST_20  N08  C09  N13  C24     0.00   0.0  0
 V5Z  CONST_21  N13  C24  C07  N08     0.00   0.0  0
 V5Z  CONST_22  O28  C27  C30  C03   180.00   0.0  0
 V5Z  CONST_23  C06  C05  C04  C03   180.00   0.0  0
 V5Z  CONST_24  O31  C30  C03  C04   180.00   0.0  0
 V5Z  CONST_25  O28  C27  C26  C05   180.00   0.0  0
 V5Z  CONST_26  O02  C03  C04  C05   180.00   0.0  0
 V5Z  CONST_27  C27  C26  C05  C06   180.00   0.0  0
 V5Z  CONST_28  N18  C17  C16  C15   180.00   0.0  0
 V5Z  CONST_29  N18  C17  C22  C23   180.00   0.0  0
 V5Z  CONST_30  O31  C30  C27  C26   180.00   0.0  0
 V5Z  CONST_31  O02  C03  C30  C27   180.00   0.0  0
 V5Z  CONST_32  N08  C07  C06  C05     0.00   0.0  0
 V5Z  CONST_33  C24  C07  C06  C05   180.00   0.0  0
 V5Z  CONST_34  C10  C09  N08  C07   180.00   0.0  0
 V5Z  CONST_35  O25  C24  N13  C09   180.00   0.0  0
 V5Z  CONST_36  C24  N13  C09  C10   180.00   0.0  0
 V5Z  CONST_37  C14  N13  C09  C10     0.00   0.0  0
 V5Z  CONST_38  O25  C24  N13  C14     0.00   0.0  0
 V5Z  CONST_39  H22  C26  C05  C04   180.00   0.0  0
 V5Z  CONST_40  H10  C16  C15  C14   180.00   0.0  0
 V5Z  CONST_41  H20  C22  C23  C14   180.00   0.0  0
 V5Z  CONST_42  H21  C23  C14  C15   180.00   0.0  0
 V5Z  CONST_43  H9   C15  C16  C17   180.00   0.0  0
 V5Z  CONST_44  H4   C04  C05  C26   180.00   0.0  0
 V5Z  CONST_45  H6   C06  C07  C24     0.00   0.0  0
 V5Z  Var_01    C15  C14  N13  C09   115.97  30.0  2
 V5Z  Var_02    C07  C06  C05  C04     3.63  30.0  2
 V5Z  Var_03    C30  C03  O02  C01  -176.99  30.0  2
 V5Z  Var_04    C19  N18  C17  C16    -2.06  30.0  2
 V5Z  Var_05    C30  C27  O28  C29   179.10  30.0  2
 V5Z  Var_06    N11  C10  C09  N08    -4.53  30.0  2
 V5Z  Var_07    H1   C01  O02  C03   177.76  30.0  3
 V5Z  Var_08    H11  C19  N18  C17  -179.83  30.0  3
 V5Z  Var_09    H14  C20  N18  C17   179.06  30.0  3
 V5Z  Var_10    H17  C21  N18  C17  -178.59  30.0  3
 V5Z  Var_11    H23  C29  O28  C27  -179.28  30.0  3

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
 V5Z  plan-1  C05  0.020
 V5Z  plan-1  C06  0.020
 V5Z  plan-1  C07  0.020
 V5Z  plan-1  C09  0.020
 V5Z  plan-1  C10  0.020
 V5Z  plan-1  C14  0.020
 V5Z  plan-1  C24  0.020
 V5Z  plan-1  N08  0.020
 V5Z  plan-1  N13  0.020
 V5Z  plan-1  O25  0.020
 V5Z  plan-1  H6   0.020
 V5Z  plan-2  C14  0.020
 V5Z  plan-2  C15  0.020
 V5Z  plan-2  C16  0.020
 V5Z  plan-2  C17  0.020
 V5Z  plan-2  C22  0.020
 V5Z  plan-2  C23  0.020
 V5Z  plan-2  N13  0.020
 V5Z  plan-2  N18  0.020
 V5Z  plan-2  H9   0.020
 V5Z  plan-2  H10  0.020
 V5Z  plan-2  H20  0.020
 V5Z  plan-2  H21  0.020
 V5Z  plan-3  C03  0.020
 V5Z  plan-3  C04  0.020
 V5Z  plan-3  C05  0.020
 V5Z  plan-3  C06  0.020
 V5Z  plan-3  C26  0.020
 V5Z  plan-3  C27  0.020
 V5Z  plan-3  C30  0.020
 V5Z  plan-3  O02  0.020
 V5Z  plan-3  O28  0.020
 V5Z  plan-3  O31  0.020
 V5Z  plan-3  H4   0.020
 V5Z  plan-3  H22  0.020
 V5Z  plan-4  C09  0.020
 V5Z  plan-4  C10  0.020
 V5Z  plan-4  N11  0.020
 V5Z  plan-4  O12  0.020
 V5Z  plan-4  H8   0.020

