# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 07:04:13 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
#
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
 GK0  GK0  3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide  ligand  35  23  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GK0
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
 GK0  C01  C  CR16  0  -0.394   3.9185   1.3664  -0.1901
 GK0  C03  C  CR6   0  -0.048   2.9376   0.4410   0.1470
 GK0  C04  C  CR16  0  -0.445   3.2796  -0.8922   0.3692
 GK0  C06  C  CR6   0   0.296   4.6007  -1.2925   0.2404
 GK0  O07  O  OH1   0  -0.641   5.0302  -2.5546   0.4507
 GK0  C09  C  CR6   0   0.187   5.5855  -0.3717  -0.1177
 GK0  O10  O  OH1   0  -0.634   6.8851  -0.7059  -0.2595
 GK0  C12  C  CR6   0   0.323   5.2368   0.9617  -0.3361
 GK0  O13  O  OH1   0  -0.632   6.1612   1.8749  -0.6902
 GK0  C15  C  C     0   0.537   1.5430   0.9400   0.2904
 GK0  O16  O  O     0  -0.458   1.2900   2.0918   0.5903
 GK0  N17  N  NH1   0  -0.529   0.5766   0.0151   0.0423
 GK0  N18  N  N     0  -0.189  -0.7202   0.3395   0.1834
 GK0  C19  C  C1    0  -0.078  -1.5825  -0.5409  -0.1314
 GK0  C22  C  CR6   0   0.177  -5.7607   0.1305   0.1623
 GK0  O23  O  OH1   0  -0.637  -7.0815   0.3944   0.2706
 GK0  C25  C  CR6   0   0.294  -5.2641  -1.0938  -0.2797
 GK0  O26  O  OH1   0  -0.643  -6.1906  -2.0227  -0.6012
 GK0  C28  C  CR16  0  -0.460  -3.8955  -1.3001  -0.3695
 GK0  C30  C  CR6   0   0.067  -3.0126  -0.2821  -0.0153
 GK0  C31  C  CR16  0  -0.418  -3.5048   0.9443   0.4283
 GK0  C33  C  CR6   0   0.330  -4.8712   1.1503   0.5155
 GK0  O34  O  OH1   0  -0.634  -5.3231   2.3456   0.9434
 GK0  H1   H  HCR6  0   0.268   3.6638   2.4045  -0.3590
 GK0  H2   H  HCR6  0   0.277   2.5425  -1.6239   0.6785
 GK0  H3   H  HOH1  0   0.485   4.2939  -3.1425   0.6527
 GK0  H4   H  HOH1  0   0.484   7.0131  -1.6565  -0.1565
 GK0  H5   H  HOH1  0   0.475   7.0338   1.4698  -0.7620
 GK0  H6   H  HNH1  0   0.415   0.8250  -0.8901  -0.3399
 GK0  H7   H  H     0   0.246  -1.2939  -1.5269  -0.5044
 GK0  H8   H  HOH1  0   0.482  -7.6097  -0.3441  -0.0541
 GK0  H9   H  HOH1  0   0.484  -5.7748  -2.8176  -0.9529
 GK0  H10  H  HCR6  0   0.275  -3.5174  -2.2553  -0.7165
 GK0  H11  H  HCR6  0   0.263  -2.8271   1.7430   0.7005
 GK0  H12  H  HOH1  0   0.474  -6.2869   2.3743   0.9246

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
 GK0  O34  C33  single    1.348  0.020  1.348
 GK0  O23  C22  single    1.351  0.020  1.351
 GK0  C33  C22  aromatic  1.398  0.020  1.398
 GK0  C33  C31  aromatic  1.385  0.020  1.385
 GK0  C22  C25  aromatic  1.393  0.020  1.393
 GK0  C31  C30  aromatic  1.394  0.020  1.394
 GK0  C25  O26  single    1.351  0.020  1.351
 GK0  C25  C28  aromatic  1.387  0.020  1.387
 GK0  C30  C28  aromatic  1.393  0.020  1.393
 GK0  C30  C19  single    1.458  0.020  1.458
 GK0  N18  N17  single    1.344  0.020  1.344
 GK0  N18  C19  double    1.272  0.020  1.272
 GK0  N17  C15  single    1.360  0.020  1.360
 GK0  C15  O16  double    1.217  0.020  1.217
 GK0  C15  C03  single    1.488  0.020  1.488
 GK0  C01  C03  aromatic  1.390  0.020  1.390
 GK0  C01  C12  aromatic  1.387  0.020  1.387
 GK0  O13  C12  single    1.347  0.020  1.347
 GK0  C03  C04  aromatic  1.394  0.020  1.394
 GK0  C12  C09  aromatic  1.395  0.020  1.395
 GK0  C04  C06  aromatic  1.386  0.020  1.386
 GK0  C09  C06  aromatic  1.395  0.020  1.395
 GK0  C09  O10  single    1.349  0.020  1.349
 GK0  C06  O07  single    1.350  0.020  1.350
 GK0  C01  H1   single    0.930  0.020  1.080
 GK0  C04  H2   single    0.930  0.020  1.080
 GK0  O07  H3   single    0.850  0.020  0.980
 GK0  O10  H4   single    0.850  0.020  0.980
 GK0  O13  H5   single    0.850  0.020  0.980
 GK0  N17  H6   single    0.860  0.020  1.020
 GK0  C19  H7   single    0.930  0.020  1.080
 GK0  O23  H8   single    0.850  0.020  0.980
 GK0  O26  H9   single    0.850  0.020  0.980
 GK0  C28  H10  single    0.930  0.020  1.080
 GK0  C31  H11  single    0.930  0.020  1.080
 GK0  O34  H12  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
 GK0  H1   C01  C12  119.16  3.000
 GK0  H1   C01  C03  120.69  3.000
 GK0  C12  C01  C03  120.13  3.000
 GK0  C15  C03  C04  122.35  3.000
 GK0  C04  C03  C01  120.14  3.000
 GK0  C15  C03  C01  117.48  3.000
 GK0  H2   C04  C06  118.67  3.000
 GK0  H2   C04  C03  121.62  3.000
 GK0  C06  C04  C03  119.67  3.000
 GK0  C09  C06  O07  115.63  3.000
 GK0  O07  C06  C04  123.97  3.000
 GK0  C09  C06  C04  120.40  3.000
 GK0  H3   O07  C06  111.10  3.000
 GK0  C12  C09  O10  117.45  3.000
 GK0  O10  C09  C06  122.92  3.000
 GK0  C12  C09  C06  119.63  3.000
 GK0  H4   O10  C09  111.14  3.000
 GK0  O13  C12  C09  121.16  3.000
 GK0  C09  C12  C01  120.00  3.000
 GK0  O13  C12  C01  118.83  3.000
 GK0  H5   O13  C12  110.84  3.000
 GK0  N17  C15  O16  122.73  3.000
 GK0  O16  C15  C03  122.41  3.000
 GK0  N17  C15  C03  114.85  3.000
 GK0  H6   N17  N18  119.44  3.000
 GK0  H6   N17  C15  120.12  3.000
 GK0  N18  N17  C15  120.14  3.000
 GK0  C19  N18  N17  117.46  3.000
 GK0  H7   C19  C30  116.51  3.000
 GK0  H7   C19  N18  121.99  3.000
 GK0  C30  C19  N18  121.50  3.000
 GK0  C33  C22  C25  119.62  3.000
 GK0  C25  C22  O23  123.06  3.000
 GK0  C33  C22  O23  117.32  3.000
 GK0  H8   O23  C22  111.03  3.000
 GK0  C28  C25  O26  124.00  3.000
 GK0  C28  C25  C22  120.19  3.000
 GK0  O26  C25  C22  115.81  3.000
 GK0  H9   O26  C25  110.99  3.000
 GK0  H10  C28  C30  120.27  3.000
 GK0  H10  C28  C25  119.72  3.000
 GK0  C30  C28  C25  120.01  3.000
 GK0  C31  C30  C28  120.00  3.000
 GK0  C28  C30  C19  118.14  3.000
 GK0  C31  C30  C19  121.86  3.000
 GK0  H11  C31  C33  119.49  3.000
 GK0  H11  C31  C30  120.54  3.000
 GK0  C33  C31  C30  119.96  3.000
 GK0  O34  C33  C31  118.87  3.000
 GK0  C31  C33  C22  120.21  3.000
 GK0  O34  C33  C22  120.91  3.000
 GK0  H12  O34  C33  110.81  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
 GK0  CONST_01  C06  C04  C03  C01     0.00   0.0  0
 GK0  CONST_02  C06  C09  C12  C01     0.00   0.0  0
 GK0  CONST_03  C09  C12  C01  C03     0.00   0.0  0
 GK0  CONST_04  C09  C06  C04  C03     0.00   0.0  0
 GK0  CONST_05  C12  C01  C03  C04     0.00   0.0  0
 GK0  CONST_06  C12  C09  C06  C04     0.00   0.0  0
 GK0  CONST_07  C30  C31  C33  C22     0.00   0.0  0
 GK0  CONST_08  C30  C28  C25  C22     0.00   0.0  0
 GK0  CONST_09  C31  C33  C22  C25     0.00   0.0  0
 GK0  CONST_10  C31  C30  C28  C25     0.00   0.0  0
 GK0  CONST_11  C33  C22  C25  C28     0.00   0.0  0
 GK0  CONST_12  C33  C31  C30  C28     0.00   0.0  0
 GK0  CONST_13  O10  C09  C12  C01   180.00   0.0  0
 GK0  CONST_14  O13  C12  C01  C03   180.00   0.0  0
 GK0  CONST_15  O07  C06  C04  C03   180.00   0.0  0
 GK0  CONST_16  O10  C09  C06  C04   180.00   0.0  0
 GK0  CONST_17  C15  C03  C04  C06   180.00   0.0  0
 GK0  CONST_18  O13  C12  C09  C06   180.00   0.0  0
 GK0  CONST_19  C12  C09  C06  O07   180.00   0.0  0
 GK0  CONST_20  C15  C03  C01  C12   180.00   0.0  0
 GK0  CONST_21  C33  C31  C30  C19   180.00   0.0  0
 GK0  CONST_22  C25  C28  C30  C19   180.00   0.0  0
 GK0  CONST_23  C31  C33  C22  O23   180.00   0.0  0
 GK0  CONST_24  C28  C25  C22  O23   180.00   0.0  0
 GK0  CONST_25  O34  C33  C22  C25   180.00   0.0  0
 GK0  CONST_26  C33  C22  C25  O26   180.00   0.0  0
 GK0  CONST_27  C30  C28  C25  O26   180.00   0.0  0
 GK0  CONST_28  O34  C33  C31  C30   180.00   0.0  0
 GK0  CONST_29  H2   C04  C03  C01   180.00   0.0  0
 GK0  CONST_30  H1   C01  C03  C04   180.00   0.0  0
 GK0  CONST_31  H11  C31  C33  C22   180.00   0.0  0
 GK0  CONST_32  H10  C28  C25  C22   180.00   0.0  0
 GK0  CONST_33  N18  N17  C15  C03   180.00   0.0  0
 GK0  CONST_34  H6   N17  C15  C03     0.00   0.0  0
 GK0  CONST_35  N18  N17  C15  O16     0.00   0.0  0
 GK0  Var_01    N17  C15  C03  C01   152.75  30.0  2
 GK0  Var_02    C31  C30  C19  N18     0.85  30.0  1
 GK0  Var_03    C30  C19  N18  N17  -179.89   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
 GK0  plan-1  C01  0.020
 GK0  plan-1  C03  0.020
 GK0  plan-1  C04  0.020
 GK0  plan-1  C06  0.020
 GK0  plan-1  O07  0.020
 GK0  plan-1  C09  0.020
 GK0  plan-1  O10  0.020
 GK0  plan-1  C12  0.020
 GK0  plan-1  O13  0.020
 GK0  plan-1  C15  0.020
 GK0  plan-1  H1   0.020
 GK0  plan-1  H2   0.020
 GK0  plan-2  C19  0.020
 GK0  plan-2  C22  0.020
 GK0  plan-2  O23  0.020
 GK0  plan-2  C25  0.020
 GK0  plan-2  O26  0.020
 GK0  plan-2  C28  0.020
 GK0  plan-2  C30  0.020
 GK0  plan-2  C31  0.020
 GK0  plan-2  C33  0.020
 GK0  plan-2  O34  0.020
 GK0  plan-2  H10  0.020
 GK0  plan-2  H11  0.020
 GK0  plan-3  C03  0.020
 GK0  plan-3  C15  0.020
 GK0  plan-3  O16  0.020
 GK0  plan-3  N17  0.020
 GK0  plan-3  N18  0.020
 GK0  plan-3  H6   0.020
 GK0  plan-4  N17  0.020
 GK0  plan-4  N18  0.020
 GK0  plan-4  C19  0.020
 GK0  plan-4  C30  0.020
 GK0  plan-4  H7   0.020

