# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:53:21 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c(OCc3ccccc3[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
 30S  30S  '2-{[(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_30S
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
 30S  C1   C  CR16  0  -0.211  -2.3853   3.0696  -0.9800
 30S  C2   C  CR16  0  -0.253  -3.7228   2.9615  -0.6399
 30S  C3   C  CR16  0  -0.223  -4.2143   1.7449  -0.1977
 30S  C4   C  CR6   0  -0.291  -3.3606   0.6544  -0.0898
 30S  C5   C  CR6   0   0.149  -2.0008   0.7439  -0.4131
 30S  C6   C  CR16  0  -0.311  -1.5406   1.9740  -0.8717
 30S  C7   C  CH2   0  -0.233  -1.0543  -0.4275  -0.3442
 30S  O1   O  O2    0  -0.503   0.2469   0.0714  -0.1083
 30S  C8   C  CR6   0   0.430   1.2863  -0.7872  -0.1215
 30S  C9   C  CR16  0  -0.418   1.1388  -2.1367  -0.3632
 30S  C10  C  CR16  0  -0.231   2.2733  -2.9601  -0.3919
 30S  C11  C  CR16  0  -0.351   3.5296  -2.4571  -0.1959
 30S  C12  C  CR66  0   0.267   3.7079  -1.0799   0.0586
 30S  C13  C  CR66  0  -0.186   2.5717  -0.2341   0.1209
 30S  C14  C  CR6   0   0.496   2.8611   1.1443   0.4408
 30S  N1   N  N     0  -0.510   4.1035   1.5597   0.5902
 30S  C15  C  CR6   0   0.518   5.0973   0.6646   0.4661
 30S  N2   N  N     0  -0.532   4.9664  -0.6238   0.2305
 30S  N3   N  NH2   0  -0.824   6.3458   1.1503   0.6492
 30S  N4   N  NH2   0  -0.825   1.9096   2.0720   0.5998
 30S  S1   S  S     0   1.460  -4.0949  -0.8717   0.4206
 30S  O2   O  OS    0  -0.625  -5.5252  -0.6988   0.5599
 30S  O3   O  OS    0  -0.634  -3.6120  -1.9636  -0.4034
 30S  H1   H  HCR6  0   0.279  -1.9891   4.0100  -1.3385
 30S  H2   H  HCR6  0   0.278  -4.3859   3.8113  -0.7214
 30S  H3   H  HCR6  0   0.293  -5.2594   1.6520   0.0604
 30S  H4   H  HCR6  0   0.271  -0.5055   2.0891  -1.1609
 30S  H6   H  HCH2  0   0.251  -1.3155  -1.1300   0.4479
 30S  H5   H  HCH2  0   0.273  -1.0881  -0.9706  -1.2946
 30S  H7   H  HCR6  0   0.288   0.1698  -2.5810  -0.5379
 30S  H8   H  HCR6  0   0.265   2.1398  -4.0176  -0.5802
 30S  H9   H  HCR6  0   0.250   4.4026  -3.0947  -0.2319
 30S  H10  H  HNH2  0   0.390   6.4809   2.1455   0.6062
 30S  H11  H  HNH2  0   0.389   7.1222   0.5780   0.3661
 30S  H12  H  HNH2  0   0.416   0.9408   1.8256   0.6783
 30S  H13  H  HNH2  0   0.396   2.1946   2.9794   0.9284
 30S  O4   O  OS    0  -0.710  -3.4377  -0.9790   1.8767
 30S  H14  H  H     0   0.508  -3.4435  -1.8953   2.2058

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
 30S  C10  C11  aromatic  1.367  0.020  1.367
 30S  C10  C9   aromatic  1.402  0.020  1.402
 30S  C11  C12  aromatic  1.412  0.020  1.412
 30S  C9   C8   aromatic  1.379  0.020  1.379
 30S  C2   C1   aromatic  1.384  0.020  1.384
 30S  C2   C3   aromatic  1.385  0.020  1.385
 30S  C1   C6   aromatic  1.388  0.020  1.388
 30S  C3   C4   aromatic  1.389  0.020  1.389
 30S  C12  N2   aromatic  1.350  0.020  1.350
 30S  C12  C13  aromatic  1.418  0.020  1.418
 30S  N2   C15  aromatic  1.316  0.020  1.316
 30S  C4   S1   single    1.769  0.020  1.769
 30S  C4   C5   aromatic  1.401  0.020  1.401
 30S  C6   C5   aromatic  1.391  0.020  1.391
 30S  S1   O2   double    1.447  0.020  1.447
 30S  S1   O3   double    1.451  0.020  1.451
 30S  C8   C13  aromatic  1.420  0.020  1.420
 30S  C8   O1   single    1.348  0.020  1.348
 30S  C5   C7   single    1.508  0.020  1.508
 30S  C13  C14  aromatic  1.444  0.020  1.444
 30S  C15  N3   single    1.352  0.020  1.352
 30S  C15  N1   aromatic  1.343  0.020  1.343
 30S  C7   O1   single    1.413  0.020  1.413
 30S  C14  N1   aromatic  1.319  0.020  1.319
 30S  C14  N4   single    1.338  0.020  1.338
 30S  C1   H1   single    0.930  0.020  1.080
 30S  C2   H2   single    0.930  0.020  1.080
 30S  C3   H3   single    0.930  0.020  1.080
 30S  C6   H4   single    0.930  0.020  1.080
 30S  C7   H6   single    0.970  0.020  1.090
 30S  C7   H5   single    0.970  0.020  1.090
 30S  C9   H7   single    0.930  0.020  1.080
 30S  C10  H8   single    0.930  0.020  1.080
 30S  C11  H9   single    0.930  0.020  1.080
 30S  N3   H10  single    0.890  0.020  1.040
 30S  N3   H11  single    0.890  0.020  1.040
 30S  N4   H12  single    0.860  0.020  1.020
 30S  N4   H13  single    0.860  0.020  1.020
 30S  S1   O4   single    1.601  0.020  1.601
 30S  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
 30S  H1   C1   C6   119.30  3.000
 30S  H1   C1   C2   120.21  3.000
 30S  C6   C1   C2   120.48  3.000
 30S  H2   C2   C3   119.81  3.000
 30S  H2   C2   C1   120.85  3.000
 30S  C3   C2   C1   119.34  3.000
 30S  H3   C3   C4   120.55  3.000
 30S  H3   C3   C2   119.68  3.000
 30S  C4   C3   C2   119.77  3.000
 30S  S1   C4   C5   121.65  3.000
 30S  C5   C4   C3   121.91  3.000
 30S  S1   C4   C3   116.40  3.000
 30S  C7   C5   C6   119.64  3.000
 30S  C7   C5   C4   123.32  3.000
 30S  C6   C5   C4   116.98  3.000
 30S  H4   C6   C5   119.94  3.000
 30S  H4   C6   C1   118.55  3.000
 30S  C5   C6   C1   121.51  3.000
 30S  H5   C7   H6   107.67  3.000
 30S  H5   C7   O1   110.38  3.000
 30S  H6   C7   O1   109.07  3.000
 30S  H5   C7   C5   109.04  3.000
 30S  H6   C7   C5   112.54  3.000
 30S  O1   C7   C5   108.14  3.000
 30S  C8   O1   C7   118.90  3.000
 30S  C13  C8   C9   120.52  3.000
 30S  C13  C8   O1   116.62  3.000
 30S  C9   C8   O1   122.86  3.000
 30S  H7   C9   C10  118.75  3.000
 30S  H7   C9   C8   121.79  3.000
 30S  C10  C9   C8   119.46  3.000
 30S  H8   C10  C11  119.84  3.000
 30S  H8   C10  C9   118.52  3.000
 30S  C11  C10  C9   121.64  3.000
 30S  H9   C11  C12  118.63  3.000
 30S  H9   C11  C10  121.33  3.000
 30S  C12  C11  C10  120.04  3.000
 30S  N2   C12  C13  122.69  3.000
 30S  C13  C12  C11  119.25  3.000
 30S  N2   C12  C11  118.05  3.000
 30S  C14  C13  C12  114.74  3.000
 30S  C14  C13  C8   126.21  3.000
 30S  C12  C13  C8   119.05  3.000
 30S  N4   C14  N1   115.98  3.000
 30S  N4   C14  C13  123.05  3.000
 30S  N1   C14  C13  120.97  3.000
 30S  C15  N1   C14  118.47  3.000
 30S  N3   C15  N2   117.88  3.000
 30S  N3   C15  N1   115.55  3.000
 30S  N2   C15  N1   126.53  3.000
 30S  C15  N2   C12  116.50  3.000
 30S  H11  N3   H10  116.60  3.000
 30S  H11  N3   C15  118.07  3.000
 30S  H10  N3   C15  118.29  3.000
 30S  H13  N4   H12  118.01  3.000
 30S  H13  N4   C14  117.55  3.000
 30S  H12  N4   C14  121.72  3.000
 30S  O4   S1   O3   109.23  3.000
 30S  O4   S1   O2   109.03  3.000
 30S  O3   S1   O2   118.26  3.000
 30S  O4   S1   C4    98.62  3.000
 30S  O3   S1   C4   110.32  3.000
 30S  O2   S1   C4   109.57  3.000
 30S  H14  O4   S1   111.59  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
 30S  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 30S  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 30S  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 30S  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 30S  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 30S  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 30S  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 30S  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 30S  CONST_09  N2   C12  C13  C8    180.00   0.0  0
 30S  CONST_10  N1   C14  C13  C8    180.00   0.0  0
 30S  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 30S  CONST_12  C12  C13  C8   C9      0.00   0.0  0
 30S  CONST_13  C14  C13  C8   C9    180.00   0.0  0
 30S  CONST_14  N2   C12  C11  C10   180.00   0.0  0
 30S  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 30S  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 30S  CONST_17  C15  N2   C12  C11   180.00   0.0  0
 30S  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 30S  CONST_19  N1   C15  N2   C12     0.00   0.0  0
 30S  CONST_20  N1   C14  C13  C12     0.00   0.0  0
 30S  CONST_21  C15  N2   C12  C13     0.00   0.0  0
 30S  CONST_22  C15  N1   C14  C13     0.00   0.0  0
 30S  CONST_23  N2   C12  C13  C14     0.00   0.0  0
 30S  CONST_24  N2   C15  N1   C14     0.00   0.0  0
 30S  CONST_25  C7   C5   C6   C1    180.00   0.0  0
 30S  CONST_26  S1   C4   C3   C2    180.00   0.0  0
 30S  CONST_27  C7   C5   C4   C3    180.00   0.0  0
 30S  CONST_28  S1   C4   C5   C6    180.00   0.0  0
 30S  CONST_29  C10  C9   C8   O1    180.00   0.0  0
 30S  CONST_30  C12  C13  C8   O1    180.00   0.0  0
 30S  CONST_31  C14  C13  C8   O1      0.00   0.0  0
 30S  CONST_32  N4   C14  C13  C8      0.00   0.0  0
 30S  CONST_33  N3   C15  N2   C12   180.00   0.0  0
 30S  CONST_34  N4   C14  C13  C12   180.00   0.0  0
 30S  CONST_35  N3   C15  N1   C14   180.00   0.0  0
 30S  CONST_36  N4   C14  N1   C15   180.00   0.0  0
 30S  CONST_37  H3   C3   C2   C1    180.00   0.0  0
 30S  CONST_38  H4   C6   C1   C2    180.00   0.0  0
 30S  CONST_39  H1   C1   C2   C3    180.00   0.0  0
 30S  CONST_40  H2   C2   C3   C4    180.00   0.0  0
 30S  CONST_41  H8   C10  C9   C8    180.00   0.0  0
 30S  CONST_42  H9   C11  C10  C9    180.00   0.0  0
 30S  CONST_43  H7   C9   C10  C11   180.00   0.0  0
 30S  CONST_44  H12  N4   C14  C13     0.00   0.0  0
 30S  CONST_45  H13  N4   C14  C13   180.00   0.0  0
 30S  CONST_47  H11  N3   C15  N1    180.00   0.0  0
 30S  Var_01    O2   S1   C4   C3      3.41  30.0  2
 30S  Var_02    O1   C7   C5   C4   -152.89  30.0  2
 30S  Var_03    C9   C8   O1   C7      0.37  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
 30S  plan-1  C1   0.020
 30S  plan-1  C2   0.020
 30S  plan-1  C3   0.020
 30S  plan-1  C4   0.020
 30S  plan-1  C5   0.020
 30S  plan-1  C6   0.020
 30S  plan-1  C7   0.020
 30S  plan-1  S1   0.020
 30S  plan-1  H1   0.020
 30S  plan-1  H2   0.020
 30S  plan-1  H3   0.020
 30S  plan-1  H4   0.020
 30S  plan-2  O1   0.020
 30S  plan-2  C8   0.020
 30S  plan-2  C9   0.020
 30S  plan-2  C10  0.020
 30S  plan-2  C11  0.020
 30S  plan-2  C12  0.020
 30S  plan-2  C13  0.020
 30S  plan-2  C14  0.020
 30S  plan-2  N1   0.020
 30S  plan-2  C15  0.020
 30S  plan-2  N2   0.020
 30S  plan-2  N3   0.020
 30S  plan-2  N4   0.020
 30S  plan-2  H7   0.020
 30S  plan-2  H8   0.020
 30S  plan-2  H9   0.020
 30S  plan-3  C15  0.020
 30S  plan-3  N3   0.020
 30S  plan-3  H10  0.020
 30S  plan-3  H11  0.020
 30S  plan-4  C14  0.020
 30S  plan-4  N4   0.020
 30S  plan-4  H12  0.020
 30S  plan-4  H13  0.020

