# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:32:04 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(OCc3ccc(cc3)[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
 30U  30U  '4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid'  ligand  37  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_30U
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
 30U  C1   C  C1     0  -0.228  -4.1575  -2.8336   0.0032
 30U  C2   C  C1     0  -0.353  -5.0815  -1.8247   0.0214
 30U  C3   C  CR6    0   0.266  -4.6573  -0.4782   0.0345
 30U  C4   C  CR6    0  -0.186  -3.2697  -0.1898   0.0257
 30U  C5   C  C      0   0.421  -2.3397  -1.2632   0.0088
 30U  C6   C  C1     0  -0.425  -2.7807  -2.5703  -0.0023
 30U  O1   O  O2     0  -0.492  -1.0361  -0.9297   0.0064
 30U  C7   C  CH2    0  -0.266  -0.0455  -1.9539  -0.0010
 30U  C8   C  CR6    0   0.089   1.2876  -1.2720  -0.0010
 30U  C9   C  CR16   0  -0.277   1.9131  -0.9447   1.1967
 30U  C10  C  CR16   0  -0.244   3.1369  -0.2910   1.2010
 30U  C11  C  CR6    0  -0.216   3.7419   0.0470  -0.0015
 30U  C12  C  CR16   0  -0.239   3.1215  -0.2663  -1.2050
 30U  C13  C  CR16   0  -0.278   1.8998  -0.9200  -1.2004
 30U  S1   S  S      0   1.413   5.3668   0.8024  -0.0184
 30U  O2   O  OS     0  -0.749   5.3457   1.7534  -1.1422
 30U  O3   O  OS     0  -0.746   5.5218   1.4499   1.2948
 30U  C14  C  CR6    0   0.501  -2.9417   1.2177   0.0321
 30U  N1   N  N      0  -0.513  -3.8908   2.1351   0.0556
 30U  C15  C  CR6    0   0.516  -5.1708   1.7303   0.0707
 30U  N2   N  N      0  -0.534  -5.6021   0.4864   0.0557
 30U  N3   N  NH2    0  -0.824  -6.0927   2.7173   0.1406
 30U  N4   N  NH2    0  -0.823  -1.6868   1.6717   0.0138
 30U  H1   H  H      0   0.262  -4.4865  -3.8650  -0.0059
 30U  H2   H  H      0   0.247  -6.1433  -2.0317   0.0275
 30U  H3   H  H      0   0.286  -2.0907  -3.4009  -0.0141
 30U  H5   H  HCH2   0   0.252  -0.1563  -2.5911   0.8814
 30U  H4   H  HCH2   0   0.252  -0.1598  -2.5824  -0.8892
 30U  H6   H  HCR6   0   0.260   1.4466  -1.2059   2.1388
 30U  H7   H  HCR6   0   0.268   3.6095  -0.0451   2.1422
 30U  H8   H  HCR6   0   0.269   3.5813  -0.0000  -2.1476
 30U  H9   H  HCR6   0   0.261   1.4229  -1.1636  -2.1420
 30U  H10  H  HNH2   0   0.389  -5.8034   3.6568  -0.0677
 30U  H11  H  HNH2   0   0.388  -7.0520   2.4870  -0.0515
 30U  H12  H  HNH2   0   0.414  -0.8945   1.0574  -0.0102
 30U  H13  H  HNH2   0   0.396  -1.5373   2.6662   0.0142
 30U  O4   O  OS    -1  -0.756   6.2911  -0.3250  -0.2272

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
 30U  O3   S1   deloc     1.472  0.020  1.472
 30U  C1   C2   aromatic  1.368  0.020  1.368
 30U  C1   C6   aromatic  1.402  0.020  1.402
 30U  C2   C3   aromatic  1.412  0.020  1.412
 30U  S1   O2   deloc     1.472  0.020  1.472
 30U  S1   C11  single    1.792  0.020  1.792
 30U  C6   C5   aromatic  1.380  0.020  1.380
 30U  C12  C11  aromatic  1.390  0.020  1.390
 30U  C12  C13  aromatic  1.386  0.020  1.386
 30U  C11  C10  aromatic  1.388  0.020  1.388
 30U  C3   N2   aromatic  1.350  0.020  1.350
 30U  C3   C4   aromatic  1.417  0.020  1.417
 30U  N2   C15  aromatic  1.317  0.020  1.317
 30U  C13  C8   aromatic  1.392  0.020  1.392
 30U  C10  C9   aromatic  1.387  0.020  1.387
 30U  C5   C4   aromatic  1.420  0.020  1.420
 30U  C5   O1   single    1.346  0.020  1.346
 30U  C4   C14  aromatic  1.445  0.020  1.445
 30U  C15  N3   single    1.352  0.020  1.352
 30U  C15  N1   aromatic  1.343  0.020  1.343
 30U  C8   C9   aromatic  1.390  0.020  1.390
 30U  C8   C7   single    1.497  0.020  1.497
 30U  O1   C7   single    1.425  0.020  1.425
 30U  C14  N1   aromatic  1.320  0.020  1.320
 30U  C14  N4   single    1.335  0.020  1.335
 30U  C1   H1   single    0.930  0.020  1.080
 30U  C2   H2   single    0.930  0.020  1.080
 30U  C6   H3   single    0.930  0.020  1.080
 30U  C7   H5   single    0.970  0.020  1.090
 30U  C7   H4   single    0.970  0.020  1.090
 30U  C9   H6   single    0.930  0.020  1.080
 30U  C10  H7   single    0.930  0.020  1.080
 30U  C12  H8   single    0.930  0.020  1.080
 30U  C13  H9   single    0.930  0.020  1.080
 30U  N3   H10  single    0.890  0.020  1.040
 30U  N3   H11  single    0.890  0.020  1.040
 30U  N4   H12  single    0.860  0.020  1.020
 30U  N4   H13  single    0.860  0.020  1.020
 30U  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
 30U  H1   C1   C6   118.52  3.000
 30U  H1   C1   C2   119.82  3.000
 30U  C6   C1   C2   121.66  3.000
 30U  H2   C2   C3   118.51  3.000
 30U  H2   C2   C1   121.45  3.000
 30U  C3   C2   C1   120.03  3.000
 30U  N2   C3   C4   122.67  3.000
 30U  C4   C3   C2   119.22  3.000
 30U  N2   C3   C2   118.11  3.000
 30U  C14  C4   C5   125.97  3.000
 30U  C14  C4   C3   114.86  3.000
 30U  C5   C4   C3   119.17  3.000
 30U  O1   C5   C6   122.99  3.000
 30U  O1   C5   C4   116.56  3.000
 30U  C6   C5   C4   120.45  3.000
 30U  H3   C6   C5   121.64  3.000
 30U  H3   C6   C1   118.89  3.000
 30U  C5   C6   C1   119.47  3.000
 30U  C7   O1   C5   119.70  3.000
 30U  H4   C7   H5   108.04  3.000
 30U  H4   C7   C8   110.77  3.000
 30U  H5   C7   C8   110.81  3.000
 30U  H4   C7   O1   110.15  3.000
 30U  H5   C7   O1   110.12  3.000
 30U  C8   C7   O1   106.96  3.000
 30U  C13  C8   C9   119.01  3.000
 30U  C9   C8   C7   120.51  3.000
 30U  C13  C8   C7   120.45  3.000
 30U  H6   C9   C10  119.39  3.000
 30U  H6   C9   C8   119.92  3.000
 30U  C10  C9   C8   120.69  3.000
 30U  H7   C10  C11  120.54  3.000
 30U  H7   C10  C9   119.69  3.000
 30U  C11  C10  C9   119.77  3.000
 30U  S1   C11  C12  119.45  3.000
 30U  C12  C11  C10  120.05  3.000
 30U  S1   C11  C10  120.41  3.000
 30U  H8   C12  C13  119.58  3.000
 30U  H8   C12  C11  120.62  3.000
 30U  C13  C12  C11  119.80  3.000
 30U  H9   C13  C12  119.43  3.000
 30U  H9   C13  C8   119.90  3.000
 30U  C12  C13  C8   120.67  3.000
 30U  O4   S1   O3   113.39  3.000
 30U  O4   S1   O2   113.28  3.000
 30U  O3   S1   O2   113.47  3.000
 30U  O4   S1   C11  104.35  3.000
 30U  O2   S1   C11  105.46  3.000
 30U  O3   S1   C11  105.80  3.000
 30U  N4   C14  N1   116.09  3.000
 30U  N4   C14  C4   123.00  3.000
 30U  N1   C14  C4   120.91  3.000
 30U  C15  N1   C14  118.43  3.000
 30U  N3   C15  N2   117.82  3.000
 30U  N3   C15  N1   115.50  3.000
 30U  N2   C15  N1   126.66  3.000
 30U  C15  N2   C3   116.47  3.000
 30U  H11  N3   H10  116.71  3.000
 30U  H11  N3   C15  118.27  3.000
 30U  H10  N3   C15  118.38  3.000
 30U  H13  N4   H12  119.23  3.000
 30U  H13  N4   C14  118.43  3.000
 30U  H12  N4   C14  122.33  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
 30U  CONST_01  N2   C3   C2   C1    180.00   0.0  0
 30U  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 30U  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 30U  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 30U  CONST_05  C15  N2   C3   C2    180.00   0.0  0
 30U  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 30U  CONST_07  C14  C4   C3   C2    180.00   0.0  0
 30U  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 30U  CONST_09  N1   C15  N2   C3      0.00   0.0  0
 30U  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 30U  CONST_11  N1   C14  C4   C3      0.00   0.0  0
 30U  CONST_12  C15  N2   C3   C4      0.00   0.0  0
 30U  CONST_13  C15  N1   C14  C4      0.00   0.0  0
 30U  CONST_14  N2   C3   C4   C5    180.00   0.0  0
 30U  CONST_15  N1   C14  C4   C5    180.00   0.0  0
 30U  CONST_16  C14  C4   C5   C6    180.00   0.0  0
 30U  CONST_17  C11  C12  C13  C8      0.00   0.0  0
 30U  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 30U  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 30U  CONST_20  C12  C13  C8   C9      0.00   0.0  0
 30U  CONST_21  C13  C12  C11  C10     0.00   0.0  0
 30U  CONST_22  C13  C8   C9   C10     0.00   0.0  0
 30U  CONST_23  N2   C3   C4   C14     0.00   0.0  0
 30U  CONST_24  N2   C15  N1   C14     0.00   0.0  0
 30U  CONST_25  O1   C5   C6   C1    180.00   0.0  0
 30U  CONST_26  N3   C15  N2   C3    180.00   0.0  0
 30U  CONST_27  O1   C5   C4   C3    180.00   0.0  0
 30U  CONST_28  N4   C14  C4   C3    180.00   0.0  0
 30U  CONST_29  N4   C14  C4   C5      0.00   0.0  0
 30U  CONST_30  C14  C4   C5   O1      0.00   0.0  0
 30U  CONST_31  C12  C13  C8   C7    180.00   0.0  0
 30U  CONST_32  C10  C9   C8   C7    180.00   0.0  0
 30U  CONST_33  S1   C11  C10  C9    180.00   0.0  0
 30U  CONST_34  S1   C11  C12  C13   180.00   0.0  0
 30U  CONST_35  N3   C15  N1   C14   180.00   0.0  0
 30U  CONST_36  N4   C14  N1   C15   180.00   0.0  0
 30U  CONST_37  H3   C6   C1   C2    180.00   0.0  0
 30U  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 30U  CONST_39  H2   C2   C3   C4    180.00   0.0  0
 30U  CONST_40  H8   C12  C13  C8    180.00   0.0  0
 30U  CONST_41  H7   C10  C9   C8    180.00   0.0  0
 30U  CONST_42  H9   C13  C8   C9    180.00   0.0  0
 30U  CONST_43  H6   C9   C10  C11   180.00   0.0  0
 30U  CONST_44  H12  N4   C14  C4      0.00   0.0  0
 30U  CONST_45  H13  N4   C14  C4    180.00   0.0  0
 30U  CONST_47  H11  N3   C15  N1    180.00   0.0  0
 30U  Var_01    C8   C7   O1   C5   -179.96  30.0  3
 30U  Var_02    C13  C8   C7   O1    -88.66  30.0  2
 30U  Var_03    O3   S1   C11  C10   -24.08  30.0  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
 30U  plan-1  C7   0.020
 30U  plan-1  C8   0.020
 30U  plan-1  C9   0.020
 30U  plan-1  C10  0.020
 30U  plan-1  C11  0.020
 30U  plan-1  C12  0.020
 30U  plan-1  C13  0.020
 30U  plan-1  S1   0.020
 30U  plan-1  H6   0.020
 30U  plan-1  H7   0.020
 30U  plan-1  H8   0.020
 30U  plan-1  H9   0.020
 30U  plan-2  C1   0.020
 30U  plan-2  C2   0.020
 30U  plan-2  C3   0.020
 30U  plan-2  C4   0.020
 30U  plan-2  C5   0.020
 30U  plan-2  C6   0.020
 30U  plan-2  O1   0.020
 30U  plan-2  C14  0.020
 30U  plan-2  N1   0.020
 30U  plan-2  C15  0.020
 30U  plan-2  N2   0.020
 30U  plan-2  N3   0.020
 30U  plan-2  N4   0.020
 30U  plan-2  H1   0.020
 30U  plan-2  H2   0.020
 30U  plan-2  H3   0.020
 30U  plan-3  C15  0.020
 30U  plan-3  N3   0.020
 30U  plan-3  H10  0.020
 30U  plan-3  H11  0.020
 30U  plan-4  C14  0.020
 30U  plan-4  N4   0.020
 30U  plan-4  H12  0.020
 30U  plan-4  H13  0.020

