# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:20:46 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(OCc3cccc(c3)[S](O)(=O)=O)cccc2n1
#
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
 31G  31G  '3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid'  ligand  37  24  .  2022-07-22  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_31G
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
 31G  C1   C  CR16   0  -0.232   2.9698  -0.8193   2.5006
 31G  C2   C  CR16   0  -0.290   1.8247  -1.4162   1.9934
 31G  C3   C  CR6    0   0.104   1.5372  -1.3402   0.6344
 31G  C4   C  CR16   0  -0.293   2.4038  -0.6553  -0.2095
 31G  C5   C  CR6    0  -0.194   3.5478  -0.0567   0.2991
 31G  C6   C  CR16   0  -0.262   3.8335  -0.1365   1.6559
 31G  S1   S  S      0   1.413   4.6130   0.8885  -0.7888
 31G  O1   O  OS     0  -0.747   5.9602   0.8003  -0.2011
 31G  O2   O  OS     0  -0.747   4.5025   0.2417  -2.1072
 31G  C7   C  CH2    0  -0.267   0.2848  -1.9513   0.0861
 31G  O3   O  O2     0  -0.493  -0.7256  -0.9484   0.1563
 31G  C8   C  CR6    0   0.422  -1.9754  -1.2297  -0.2542
 31G  C9   C  CR16   0  -0.425  -2.3295  -2.4435  -0.8065
 31G  C10  C  CR16   0  -0.229  -3.6551  -2.6563  -1.2087
 31G  C11  C  CR16   0  -0.354  -4.6131  -1.6898  -1.0664
 31G  C12  C  CR66   0   0.266  -4.2778  -0.4391  -0.5039
 31G  C13  C  CR66   0  -0.186  -2.9423  -0.2016  -0.0941
 31G  C14  C  CR6    0   0.502  -2.7037   1.1067   0.4715
 31G  N1   N  N      0  -0.513  -3.6819   1.9867   0.5814
 31G  C15  C  CR6    0   0.514  -4.9057   1.6380   0.1535
 31G  N2   N  N      0  -0.534  -5.2545   0.4847  -0.3771
 31G  N3   N  NH2    0  -0.824  -5.8542   2.5982   0.2571
 31G  N4   N  NH2    0  -0.824  -1.5068   1.5004   0.9112
 31G  H1   H  HCR6   0   0.264   3.1942  -0.8898   3.5567
 31G  H2   H  HCR6   0   0.261   1.1568  -1.9535   2.6558
 31G  H3   H  HCR6   0   0.266   2.1881  -0.6050  -1.2700
 31G  H4   H  HCR6   0   0.269   4.7304   0.3182   2.0549
 31G  H6   H  HCH2   0   0.252   0.4292  -2.2693  -0.9505
 31G  H5   H  HCH2   0   0.253  -0.0146  -2.8248   0.6723
 31G  H7   H  HCR6   0   0.286  -1.6084  -3.2367  -0.9377
 31G  H8   H  HCR6   0   0.262  -3.9183  -3.6131  -1.6413
 31G  H9   H  HCR6   0   0.248  -5.6354  -1.8612  -1.3760
 31G  H11  H  HNH2   0   0.388  -5.6703   3.3785   0.8639
 31G  H10  H  HNH2   0   0.388  -6.8162   2.3200   0.1678
 31G  H12  H  HNH2   0   0.414  -0.6975   0.9105   0.8598
 31G  H13  H  HNH2   0   0.396  -1.4165   2.4255   1.2951
 31G  O4   O  OS    -1  -0.757   4.0557   2.2515  -0.7609

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
 31G  O2   S1   deloc     1.473  0.020  1.473
 31G  C11  C10  aromatic  1.368  0.020  1.368
 31G  C11  C12  aromatic  1.412  0.020  1.412
 31G  C10  C9   aromatic  1.402  0.020  1.402
 31G  S1   O1   deloc     1.472  0.020  1.472
 31G  S1   C5   single    1.792  0.020  1.792
 31G  C12  N2   aromatic  1.350  0.020  1.350
 31G  C12  C13  aromatic  1.417  0.020  1.417
 31G  N2   C15  aromatic  1.317  0.020  1.317
 31G  C9   C8   aromatic  1.380  0.020  1.380
 31G  C8   C13  aromatic  1.420  0.020  1.420
 31G  C8   O3   single    1.345  0.020  1.345
 31G  C13  C14  aromatic  1.445  0.020  1.445
 31G  C15  N3   single    1.354  0.020  1.354
 31G  C15  N1   aromatic  1.343  0.020  1.343
 31G  C5   C4   aromatic  1.388  0.020  1.388
 31G  C5   C6   aromatic  1.389  0.020  1.389
 31G  C4   C3   aromatic  1.390  0.020  1.390
 31G  O3   C7   single    1.425  0.020  1.425
 31G  C14  N1   aromatic  1.320  0.020  1.320
 31G  C14  N4   single    1.335  0.020  1.335
 31G  C6   C1   aromatic  1.388  0.020  1.388
 31G  C3   C7   single    1.498  0.020  1.498
 31G  C3   C2   aromatic  1.391  0.020  1.391
 31G  C1   C2   aromatic  1.387  0.020  1.387
 31G  C1   H1   single    0.930  0.020  1.080
 31G  C2   H2   single    0.930  0.020  1.080
 31G  C4   H3   single    0.930  0.020  1.080
 31G  C6   H4   single    0.930  0.020  1.080
 31G  C7   H6   single    0.970  0.020  1.090
 31G  C7   H5   single    0.970  0.020  1.090
 31G  C9   H7   single    0.930  0.020  1.080
 31G  C10  H8   single    0.930  0.020  1.080
 31G  C11  H9   single    0.930  0.020  1.080
 31G  N3   H11  single    0.890  0.020  1.040
 31G  N3   H10  single    0.890  0.020  1.040
 31G  N4   H12  single    0.860  0.020  1.020
 31G  N4   H13  single    0.860  0.020  1.020
 31G  S1   O4   deloc     1.473  0.020  1.473

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
 31G  H1   C1   C6   119.81  3.000
 31G  H1   C1   C2   120.00  3.000
 31G  C6   C1   C2   120.19  3.000
 31G  H2   C2   C3   119.80  3.000
 31G  H2   C2   C1   119.91  3.000
 31G  C3   C2   C1   120.28  3.000
 31G  C7   C3   C4   120.01  3.000
 31G  C7   C3   C2   120.55  3.000
 31G  C4   C3   C2   119.42  3.000
 31G  H3   C4   C5   120.19  3.000
 31G  H3   C4   C3   119.54  3.000
 31G  C5   C4   C3   120.26  3.000
 31G  S1   C5   C6   120.07  3.000
 31G  C6   C5   C4   120.19  3.000
 31G  S1   C5   C4   119.67  3.000
 31G  H4   C6   C5   120.45  3.000
 31G  H4   C6   C1   119.88  3.000
 31G  C5   C6   C1   119.66  3.000
 31G  O4   S1   O2   113.27  3.000
 31G  O4   S1   O1   113.21  3.000
 31G  O2   S1   O1   113.56  3.000
 31G  O4   S1   C5   104.57  3.000
 31G  O1   S1   C5   105.66  3.000
 31G  O2   S1   C5   105.50  3.000
 31G  H5   C7   H6   108.17  3.000
 31G  H5   C7   O3   109.97  3.000
 31G  H6   C7   O3   110.17  3.000
 31G  H5   C7   C3   111.01  3.000
 31G  H6   C7   C3   110.81  3.000
 31G  O3   C7   C3   106.72  3.000
 31G  C8   O3   C7   119.76  3.000
 31G  C13  C8   C9   120.48  3.000
 31G  C13  C8   O3   116.53  3.000
 31G  C9   C8   O3   122.99  3.000
 31G  H7   C9   C10  119.02  3.000
 31G  H7   C9   C8   121.56  3.000
 31G  C10  C9   C8   119.42  3.000
 31G  H8   C10  C11  119.72  3.000
 31G  H8   C10  C9   118.61  3.000
 31G  C11  C10  C9   121.67  3.000
 31G  H9   C11  C12  118.61  3.000
 31G  H9   C11  C10  121.33  3.000
 31G  C12  C11  C10  120.06  3.000
 31G  N2   C12  C13  122.68  3.000
 31G  C13  C12  C11  119.18  3.000
 31G  N2   C12  C11  118.14  3.000
 31G  C14  C13  C12  114.86  3.000
 31G  C14  C13  C8   125.95  3.000
 31G  C12  C13  C8   119.19  3.000
 31G  N4   C14  N1   116.13  3.000
 31G  N4   C14  C13  122.96  3.000
 31G  N1   C14  C13  120.91  3.000
 31G  C15  N1   C14  118.41  3.000
 31G  N3   C15  N2   117.81  3.000
 31G  N3   C15  N1   115.48  3.000
 31G  N2   C15  N1   126.69  3.000
 31G  C15  N2   C12  116.45  3.000
 31G  H10  N3   H11  116.32  3.000
 31G  H10  N3   C15  117.86  3.000
 31G  H11  N3   C15  117.93  3.000
 31G  H13  N4   H12  119.22  3.000
 31G  H13  N4   C14  118.54  3.000
 31G  H12  N4   C14  122.24  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
 31G  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 31G  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 31G  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 31G  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 31G  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 31G  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 31G  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 31G  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 31G  CONST_09  N2   C12  C13  C8   180.00   0.0  0
 31G  CONST_10  N1   C14  C13  C8   180.00   0.0  0
 31G  CONST_11  C12  C11  C10  C9     0.00   0.0  0
 31G  CONST_12  C12  C13  C8   C9     0.00   0.0  0
 31G  CONST_13  C14  C13  C8   C9   180.00   0.0  0
 31G  CONST_14  N2   C12  C11  C10  180.00   0.0  0
 31G  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 31G  CONST_16  C13  C8   C9   C10    0.00   0.0  0
 31G  CONST_17  C15  N2   C12  C11  180.00   0.0  0
 31G  CONST_18  C14  C13  C12  C11  180.00   0.0  0
 31G  CONST_19  N1   C15  N2   C12    0.00   0.0  0
 31G  CONST_20  N1   C14  C13  C12    0.00   0.0  0
 31G  CONST_21  C15  N2   C12  C13    0.00   0.0  0
 31G  CONST_22  C15  N1   C14  C13    0.00   0.0  0
 31G  CONST_23  N2   C12  C13  C14    0.00   0.0  0
 31G  CONST_24  N2   C15  N1   C14    0.00   0.0  0
 31G  CONST_25  S1   C5   C6   C1   180.00   0.0  0
 31G  CONST_26  C7   C3   C2   C1   180.00   0.0  0
 31G  CONST_27  S1   C5   C4   C3   180.00   0.0  0
 31G  CONST_28  C7   C3   C4   C5   180.00   0.0  0
 31G  CONST_29  C10  C9   C8   O3   180.00   0.0  0
 31G  CONST_30  C12  C13  C8   O3   180.00   0.0  0
 31G  CONST_31  C14  C13  C8   O3     0.00   0.0  0
 31G  CONST_32  N4   C14  C13  C8     0.00   0.0  0
 31G  CONST_33  N3   C15  N2   C12  180.00   0.0  0
 31G  CONST_34  N4   C14  C13  C12  180.00   0.0  0
 31G  CONST_35  N3   C15  N1   C14  180.00   0.0  0
 31G  CONST_36  N4   C14  N1   C15  180.00   0.0  0
 31G  CONST_37  H3   C4   C3   C2   180.00   0.0  0
 31G  CONST_38  H4   C6   C1   C2   180.00   0.0  0
 31G  CONST_39  H1   C1   C2   C3   180.00   0.0  0
 31G  CONST_40  H2   C2   C3   C4   180.00   0.0  0
 31G  CONST_41  H8   C10  C9   C8   180.00   0.0  0
 31G  CONST_42  H9   C11  C10  C9   180.00   0.0  0
 31G  CONST_43  H7   C9   C10  C11  180.00   0.0  0
 31G  CONST_44  H12  N4   C14  C13    0.00   0.0  0
 31G  CONST_45  H13  N4   C14  C13  180.00   0.0  0
 31G  CONST_47  H10  N3   C15  N1   180.00   0.0  0
 31G  Var_01    O3   C7   C3   C2    89.35  30.0  2
 31G  Var_02    O2   S1   C5   C4   -31.79  30.0  2
 31G  Var_03    C9   C8   O3   C7    -3.00  30.0  1

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
 31G  plan-1  C1   0.020
 31G  plan-1  C2   0.020
 31G  plan-1  C3   0.020
 31G  plan-1  C4   0.020
 31G  plan-1  C5   0.020
 31G  plan-1  C6   0.020
 31G  plan-1  S1   0.020
 31G  plan-1  C7   0.020
 31G  plan-1  H1   0.020
 31G  plan-1  H2   0.020
 31G  plan-1  H3   0.020
 31G  plan-1  H4   0.020
 31G  plan-2  O3   0.020
 31G  plan-2  C8   0.020
 31G  plan-2  C9   0.020
 31G  plan-2  C10  0.020
 31G  plan-2  C11  0.020
 31G  plan-2  C12  0.020
 31G  plan-2  C13  0.020
 31G  plan-2  C14  0.020
 31G  plan-2  N1   0.020
 31G  plan-2  C15  0.020
 31G  plan-2  N2   0.020
 31G  plan-2  N3   0.020
 31G  plan-2  N4   0.020
 31G  plan-2  H7   0.020
 31G  plan-2  H8   0.020
 31G  plan-2  H9   0.020
 31G  plan-3  C15  0.020
 31G  plan-3  N3   0.020
 31G  plan-3  H11  0.020
 31G  plan-3  H10  0.020
 31G  plan-4  C14  0.020
 31G  plan-4  N4   0.020
 31G  plan-4  H12  0.020
 31G  plan-4  H13  0.020

