# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:07:50 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  38  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.230   2.6827  -0.2747   2.4286
 31G  C2   C  CR16  0  -0.263   1.5680  -0.8471   1.8350
 31G  C3   C  CR6   0   0.104   1.5304  -1.0813   0.4627
 31G  C4   C  CR16  0  -0.281   2.6245  -0.7324  -0.3162
 31G  C5   C  CR6   0  -0.214   3.7367  -0.1683   0.2923
 31G  C6   C  CR16  0  -0.226   3.7834   0.0670   1.6588
 31G  S1   S  S     0   1.472   5.1420   0.2422  -0.6877
 31G  O1   O  OS    0  -0.638   6.3572   0.0135   0.0687
 31G  O2   O  OS    0  -0.634   5.0164  -0.3588  -1.9997
 31G  C7   C  CH2   0  -0.258   0.3163  -1.7022  -0.1597
 31G  O3   O  O2    0  -0.496  -0.7447  -0.7668  -0.0230
 31G  C8   C  CR6   0   0.424  -1.9946  -1.1206  -0.3799
 31G  C9   C  CR16  0  -0.422  -2.2837  -2.3146  -1.0068
 31G  C10  C  CR16  0  -0.230  -3.6114  -2.6091  -1.3468
 31G  C11  C  CR16  0  -0.352  -4.6319  -1.7407  -1.0716
 31G  C12  C  CR66  0   0.266  -4.3625  -0.5114  -0.4311
 31G  C13  C  CR66  0  -0.186  -3.0266  -0.1924  -0.0818
 31G  C14  C  CR6   0   0.502  -2.8590   1.0835   0.5764
 31G  N1   N  N     0  -0.513  -3.8962   1.8645   0.8147
 31G  C15  C  CR6   0   0.516  -5.1130   1.4470   0.4301
 31G  N2   N  N     0  -0.533  -5.4004   0.3119  -0.1725
 31G  N3   N  NH2   0  -0.824  -6.1272   2.3100   0.6671
 31G  N4   N  NH2   0  -0.826  -1.6726   1.5426   0.9802
 31G  H1   H  HCR6  0   0.282   2.7011  -0.1036   3.4959
 31G  H2   H  HCR6  0   0.278   0.7216  -1.1254   2.4511
 31G  H3   H  HCR6  0   0.290   2.6053  -0.9085  -1.3838
 31G  H4   H  HCR6  0   0.294   4.6584   0.4992   2.1248
 31G  H6   H  HCH2  0   0.259   0.4955  -1.9346  -1.2133
 31G  H5   H  HCH2  0   0.259   0.0606  -2.6344   0.3530
 31G  H7   H  HCR6  0   0.285  -1.5105  -3.0295  -1.2485
 31G  H8   H  HCR6  0   0.263  -3.8241  -3.5488  -1.8401
 31G  H9   H  HCR6  0   0.249  -5.6551  -1.9752  -1.3326
 31G  H11  H  HNH2  0   0.389  -5.9690   3.0620   1.3149
 31G  H10  H  HNH2  0   0.388  -7.0683   1.9623   0.6038
 31G  H12  H  HNH2  0   0.417  -0.8210   1.0373   0.8230
 31G  H13  H  HNH2  0   0.397  -1.6320   2.4434   1.4256
 31G  O4   O  OS    0  -0.714   4.8887   1.8185  -0.7993
 31G  H14  H  H     0   0.506   5.6789   2.2826  -1.1284

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   double    1.448  0.020  1.448
 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   double    1.450  0.020  1.450
 31G  S1   C5   single    1.762  0.020  1.762
 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  1.379  0.020  1.379
 31G  C8   C13  aromatic  1.420  0.020  1.420
 31G  C8   O3   single    1.347  0.020  1.347
 31G  C13  C14  aromatic  1.445  0.020  1.445
 31G  C15  N3   single    1.353  0.020  1.353
 31G  C15  N1   aromatic  1.343  0.020  1.343
 31G  C5   C4   aromatic  1.388  0.020  1.388
 31G  C5   C6   aromatic  1.387  0.020  1.387
 31G  C4   C3   aromatic  1.388  0.020  1.388
 31G  O3   C7   single    1.421  0.020  1.421
 31G  C14  N1   aromatic  1.320  0.020  1.320
 31G  C14  N4   single    1.335  0.020  1.335
 31G  C6   C1   aromatic  1.386  0.020  1.386
 31G  C3   C7   single    1.499  0.020  1.499
 31G  C3   C2   aromatic  1.393  0.020  1.393
 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   single    1.600  0.020  1.600
 31G  O4   H14  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
 31G  H1   C1   C6   119.72  3.000
 31G  H1   C1   C2   120.11  3.000
 31G  C6   C1   C2   120.17  3.000
 31G  H2   C2   C3   119.74  3.000
 31G  H2   C2   C1   119.39  3.000
 31G  C3   C2   C1   120.87  3.000
 31G  C7   C3   C4   120.64  3.000
 31G  C7   C3   C2   120.05  3.000
 31G  C4   C3   C2   119.31  3.000
 31G  H3   C4   C5   120.86  3.000
 31G  H3   C4   C3   119.93  3.000
 31G  C5   C4   C3   119.21  3.000
 31G  S1   C5   C6   118.79  3.000
 31G  C6   C5   C4   121.86  3.000
 31G  S1   C5   C4   119.35  3.000
 31G  H4   C6   C5   121.29  3.000
 31G  H4   C6   C1   120.12  3.000
 31G  C5   C6   C1   118.59  3.000
 31G  O4   S1   O2   109.38  3.000
 31G  O4   S1   O1   108.94  3.000
 31G  O2   S1   O1   118.68  3.000
 31G  O4   S1   C5    98.16  3.000
 31G  O1   S1   C5   109.98  3.000
 31G  O2   S1   C5   109.75  3.000
 31G  H5   C7   H6   107.98  3.000
 31G  H5   C7   O3   109.95  3.000
 31G  H6   C7   O3   110.78  3.000
 31G  H5   C7   C3   110.34  3.000
 31G  H6   C7   C3   110.82  3.000
 31G  O3   C7   C3   106.99  3.000
 31G  C8   O3   C7   119.63  3.000
 31G  C13  C8   C9   120.60  3.000
 31G  C13  C8   O3   116.56  3.000
 31G  C9   C8   O3   122.84  3.000
 31G  H7   C9   C10  118.98  3.000
 31G  H7   C9   C8   121.64  3.000
 31G  C10  C9   C8   119.38  3.000
 31G  H8   C10  C11  119.75  3.000
 31G  H8   C10  C9   118.62  3.000
 31G  C11  C10  C9   121.63  3.000
 31G  H9   C11  C12  118.60  3.000
 31G  H9   C11  C10  121.30  3.000
 31G  C12  C11  C10  120.10  3.000
 31G  N2   C12  C13  122.71  3.000
 31G  C13  C12  C11  119.18  3.000
 31G  N2   C12  C11  118.11  3.000
 31G  C14  C13  C12  114.85  3.000
 31G  C14  C13  C8   126.05  3.000
 31G  C12  C13  C8   119.10  3.000
 31G  N4   C14  N1   116.12  3.000
 31G  N4   C14  C13  122.99  3.000
 31G  N1   C14  C13  120.90  3.000
 31G  C15  N1   C14  118.44  3.000
 31G  N3   C15  N2   117.81  3.000
 31G  N3   C15  N1   115.52  3.000
 31G  N2   C15  N1   126.65  3.000
 31G  C15  N2   C12  116.46  3.000
 31G  H10  N3   H11  116.53  3.000
 31G  H10  N3   C15  118.05  3.000
 31G  H11  N3   C15  118.19  3.000
 31G  H13  N4   H12  119.11  3.000
 31G  H13  N4   C14  118.55  3.000
 31G  H12  N4   C14  122.29  3.000
 31G  H14  O4   S1   111.38  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    66.38  30.0  2
 31G  Var_02    O2   S1   C5   C4   -12.47  30.0  3
 31G  Var_03    C9   C8   O3   C7    -6.84  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

