# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:26:13 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 5-methyl-6-phenylquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(ccc2nc(N)nc(N)c12)c3ccccc3
#
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
 OA4  OA4  5-methyl-6-phenylquinazoline-2,4-diamine  ligand  33  19  .  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_OA4
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
 OA4  C1    C  CR66  0   0.251   1.7231   0.9927  -0.1785
 OA4  C2    C  CR66  0  -0.068   1.2614  -0.3376  -0.0067
 OA4  C3    C  CR6   0   0.454   2.3315  -1.3142   0.0388
 OA4  N4    N  N     0  -0.507   3.5960  -0.9487   0.0728
 OA4  C5    C  CR6   0   0.516   3.8901   0.3597  -0.0053
 OA4  N6    N  N     0  -0.527   3.0296   1.3376  -0.1770
 OA4  N7    N  NH2   0  -0.819   2.1206  -2.6409   0.0414
 OA4  C8    C  CR16  0  -0.335   0.7762   2.0228  -0.3470
 OA4  C9    C  CR16  0  -0.271  -0.5578   1.7384  -0.3222
 OA4  C12   C  CR6   0   0.021  -1.0344   0.4316  -0.0955
 OA4  C13   C  CR6   0   0.070  -0.1335  -0.6087   0.0961
 OA4  N14   N  NH2   0  -0.824   5.2071   0.6670   0.0385
 OA4  C26   C  CR16  0  -0.241  -4.5213  -0.7801  -0.9212
 OA4  C27   C  CR16  0  -0.267  -5.2901  -0.0368  -0.0341
 OA4  C10   C  CH3   0  -0.824  -0.6552  -1.9614   0.5076
 OA4  C22   C  CR16  0  -0.241  -4.6688   0.8501   0.8347
 OA4  C23   C  CR16  0  -0.298  -3.2876   0.9897   0.8185
 OA4  CAP   C  CR6   0   0.026  -2.5042   0.2425  -0.0613
 OA4  C25   C  CR16  0  -0.285  -3.1410  -0.6400  -0.9347
 OA4  H8    H  HCR6  0   0.251   1.1316   3.0340  -0.4968
 OA4  H71N  H  HNH2  0   0.399   2.9334  -3.2246  -0.0709
 OA4  H72N  H  HNH2  0   0.416   1.2498  -3.0431  -0.2494
 OA4  H141  H  HNH2  0   0.389   5.8448  -0.0299   0.3823
 OA4  H142  H  HNH2  0   0.389   5.4630   1.6258   0.1991
 OA4  H9    H  HCR6  0   0.256  -1.2761   2.5358  -0.4696
 OA4  H101  H  HCH3  0   0.267  -0.0407  -2.4037   1.2899
 OA4  H102  H  HCH3  0   0.277  -1.6640  -1.8825   0.9041
 OA4  H103  H  HCH3  0   0.254  -0.7098  -2.6683  -0.3245
 OA4  H27   H  HCR6  0   0.256  -6.3668  -0.1470  -0.0225
 OA4  H25   H  HCR6  0   0.251  -2.5506  -1.2120  -1.6402
 OA4  H22   H  HCR6  0   0.256  -5.2597   1.4324   1.5300
 OA4  H23   H  HCR6  0   0.252  -2.8108   1.6796   1.5046
 OA4  H26   H  HCR6  0   0.256  -4.9986  -1.4664  -1.6090

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
 OA4  C1   C2    aromatic  1.419  0.020  1.419
 OA4  C1   N6    aromatic  1.351  0.020  1.351
 OA4  C1   C8    aromatic  1.409  0.020  1.409
 OA4  C2   C3    aromatic  1.449  0.020  1.449
 OA4  C2   C13   aromatic  1.425  0.020  1.425
 OA4  C3   N4    aromatic  1.317  0.020  1.317
 OA4  C3   N7    single    1.343  0.020  1.343
 OA4  N4   C5    aromatic  1.343  0.020  1.343
 OA4  C5   N6    aromatic  1.314  0.020  1.314
 OA4  C5   N14   single    1.353  0.020  1.353
 OA4  C8   C9    aromatic  1.364  0.020  1.364
 OA4  C9   C12   aromatic  1.409  0.020  1.409
 OA4  C12  C13   aromatic  1.389  0.020  1.389
 OA4  C12  CAP   single    1.482  0.020  1.482
 OA4  C13  C10   single    1.507  0.020  1.507
 OA4  C26  C27   aromatic  1.389  0.020  1.389
 OA4  C26  C25   aromatic  1.387  0.020  1.387
 OA4  C27  C22   aromatic  1.388  0.020  1.388
 OA4  C22  C23   aromatic  1.388  0.020  1.388
 OA4  C23  CAP   aromatic  1.395  0.020  1.395
 OA4  CAP  C25   aromatic  1.395  0.020  1.395
 OA4  C8   H8    single    0.930  0.020  1.080
 OA4  N7   H71N  single    0.890  0.020  1.040
 OA4  N7   H72N  single    0.890  0.020  1.040
 OA4  N14  H141  single    0.890  0.020  1.040
 OA4  N14  H142  single    0.890  0.020  1.040
 OA4  C9   H9    single    0.930  0.020  1.080
 OA4  C10  H101  single    0.970  0.020  1.090
 OA4  C10  H102  single    0.970  0.020  1.090
 OA4  C10  H103  single    0.970  0.020  1.090
 OA4  C26  H26   single    0.930  0.020  1.080
 OA4  C27  H27   single    0.930  0.020  1.080
 OA4  C25  H25   single    0.930  0.020  1.080
 OA4  C22  H22   single    0.930  0.020  1.080
 OA4  C23  H23   single    0.930  0.020  1.080

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
 OA4  C8    C1   N6    117.59  3.000
 OA4  C8    C1   C2    118.77  3.000
 OA4  N6    C1   C2    123.64  3.000
 OA4  C13   C2   C3    126.33  3.000
 OA4  C13   C2   C1    120.38  3.000
 OA4  C3    C2   C1    113.29  3.000
 OA4  N7    C3   N4    115.14  3.000
 OA4  N7    C3   C2    123.33  3.000
 OA4  N4    C3   C2    121.52  3.000
 OA4  C5    N4   C3    118.63  3.000
 OA4  N14   C5   N6    118.21  3.000
 OA4  N14   C5   N4    115.62  3.000
 OA4  N6    C5   N4    126.09  3.000
 OA4  C5    N6   C1    116.32  3.000
 OA4  H72N  N7   H71N  115.87  3.000
 OA4  H72N  N7   C3    122.15  3.000
 OA4  H71N  N7   C3    116.46  3.000
 OA4  H8    C8   C9    121.22  3.000
 OA4  H8    C8   C1    118.62  3.000
 OA4  C9    C8   C1    120.16  3.000
 OA4  H9    C9   C12   118.70  3.000
 OA4  H9    C9   C8    119.50  3.000
 OA4  C12   C9   C8    121.80  3.000
 OA4  CAP   C12  C13   122.97  3.000
 OA4  CAP   C12  C9    117.22  3.000
 OA4  C13   C12  C9    119.81  3.000
 OA4  C10   C13  C12   119.03  3.000
 OA4  C10   C13  C2    121.96  3.000
 OA4  C12   C13  C2    118.84  3.000
 OA4  H142  N14  H141  116.43  3.000
 OA4  H142  N14  C5    118.00  3.000
 OA4  H141  N14  C5    118.11  3.000
 OA4  H26   C26  C25   119.77  3.000
 OA4  H26   C26  C27   120.05  3.000
 OA4  C25   C26  C27   120.18  3.000
 OA4  H27   C27  C22   120.23  3.000
 OA4  H27   C27  C26   120.19  3.000
 OA4  C22   C27  C26   119.58  3.000
 OA4  H103  C10  H102  106.16  3.000
 OA4  H103  C10  H101  108.20  3.000
 OA4  H102  C10  H101  106.94  3.000
 OA4  H103  C10  C13   112.94  3.000
 OA4  H102  C10  C13   110.84  3.000
 OA4  H101  C10  C13   111.44  3.000
 OA4  H22   C22  C23   119.77  3.000
 OA4  H22   C22  C27   120.09  3.000
 OA4  C23   C22  C27   120.14  3.000
 OA4  H23   C23  CAP   119.55  3.000
 OA4  H23   C23  C22   119.63  3.000
 OA4  CAP   C23  C22   120.81  3.000
 OA4  C25   CAP  C23   118.50  3.000
 OA4  C25   CAP  C12   121.25  3.000
 OA4  C23   CAP  C12   120.20  3.000
 OA4  H25   C25  CAP   119.53  3.000
 OA4  H25   C25  C26   119.68  3.000
 OA4  CAP   C25  C26   120.78  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
 OA4  CONST_01  N4    C3   C2   C1     0.00   0.0  0
 OA4  CONST_02  C12   C13  C2   C1     0.00   0.0  0
 OA4  CONST_03  N4    C5   N6   C1     0.00   0.0  0
 OA4  CONST_04  C12   C9   C8   C1     0.00   0.0  0
 OA4  CONST_05  C5    N6   C1   C2     0.00   0.0  0
 OA4  CONST_06  C9    C8   C1   C2     0.00   0.0  0
 OA4  CONST_07  C5    N4   C3   C2     0.00   0.0  0
 OA4  CONST_08  C9    C12  C13  C2     0.00   0.0  0
 OA4  CONST_09  CAP   C12  C13  C2   180.00   0.0  0
 OA4  CONST_10  N6    C1   C2   C3     0.00   0.0  0
 OA4  CONST_11  C8    C1   C2   C3   180.00   0.0  0
 OA4  CONST_12  C12   C13  C2   C3   180.00   0.0  0
 OA4  CONST_13  N6    C5   N4   C3     0.00   0.0  0
 OA4  CONST_14  C13   C2   C3   N4   180.00   0.0  0
 OA4  CONST_15  C8    C1   N6   C5   180.00   0.0  0
 OA4  CONST_16  C13   C2   C1   N6   180.00   0.0  0
 OA4  CONST_17  C9    C8   C1   N6   180.00   0.0  0
 OA4  CONST_18  C13   C2   C1   C8     0.00   0.0  0
 OA4  CONST_19  C13   C12  C9   C8     0.00   0.0  0
 OA4  CONST_20  CAP   C12  C9   C8   180.00   0.0  0
 OA4  CONST_23  C22   C23  CAP  C12  180.00   0.0  0
 OA4  CONST_24  C26   C25  CAP  C12  180.00   0.0  0
 OA4  CONST_27  C23   C22  C27  C26    0.00   0.0  0
 OA4  CONST_28  C23   CAP  C25  C26    0.00   0.0  0
 OA4  CONST_29  CAP   C25  C26  C27    0.00   0.0  0
 OA4  CONST_30  CAP   C23  C22  C27    0.00   0.0  0
 OA4  CONST_31  C25   C26  C27  C22    0.00   0.0  0
 OA4  CONST_32  C25   CAP  C23  C22    0.00   0.0  0
 OA4  CONST_33  N7    C3   C2   C1   180.00   0.0  0
 OA4  CONST_34  C10   C13  C2   C1   180.00   0.0  0
 OA4  CONST_35  N14   C5   N6   C1   180.00   0.0  0
 OA4  CONST_36  C10   C13  C2   C3     0.00   0.0  0
 OA4  CONST_37  N14   C5   N4   C3   180.00   0.0  0
 OA4  CONST_38  N7    C3   N4   C5   180.00   0.0  0
 OA4  CONST_39  C13   C2   C3   N7     0.00   0.0  0
 OA4  CONST_40  C10   C13  C12  C9   180.00   0.0  0
 OA4  CONST_41  CAP   C12  C13  C10    0.00   0.0  0
 OA4  CONST_42  H9    C9   C8   C1   180.00   0.0  0
 OA4  CONST_43  H8    C8   C1   C2   180.00   0.0  0
 OA4  CONST_44  H23   C23  CAP  C12    0.00   0.0  0
 OA4  CONST_45  H25   C25  CAP  C12    0.00   0.0  0
 OA4  CONST_46  H22   C22  C27  C26  180.00   0.0  0
 OA4  CONST_47  H26   C26  C27  C22  180.00   0.0  0
 OA4  CONST_48  H27   C27  C22  C23  180.00   0.0  0
 OA4  CONST_49  H71N  N7   C3   C2   180.00   0.0  0
 OA4  CONST_52  H142  N14  C5   N4   180.00   0.0  0
 OA4  Var_01    H101  C10  C13  C2    38.62  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
 OA4  plan-1  C12   0.020
 OA4  plan-1  C26   0.020
 OA4  plan-1  C27   0.020
 OA4  plan-1  C22   0.020
 OA4  plan-1  C23   0.020
 OA4  plan-1  CAP   0.020
 OA4  plan-1  C25   0.020
 OA4  plan-1  H27   0.020
 OA4  plan-1  H25   0.020
 OA4  plan-1  H22   0.020
 OA4  plan-1  H23   0.020
 OA4  plan-1  H26   0.020
 OA4  plan-2  C1    0.020
 OA4  plan-2  C2    0.020
 OA4  plan-2  C3    0.020
 OA4  plan-2  N4    0.020
 OA4  plan-2  C5    0.020
 OA4  plan-2  N6    0.020
 OA4  plan-2  N7    0.020
 OA4  plan-2  C8    0.020
 OA4  plan-2  C9    0.020
 OA4  plan-2  C12   0.020
 OA4  plan-2  C13   0.020
 OA4  plan-2  N14   0.020
 OA4  plan-2  C10   0.020
 OA4  plan-2  CAP   0.020
 OA4  plan-2  H8    0.020
 OA4  plan-2  H9    0.020
 OA4  plan-3  C3    0.020
 OA4  plan-3  N7    0.020
 OA4  plan-3  H71N  0.020
 OA4  plan-3  H72N  0.020
 OA4  plan-4  C5    0.020
 OA4  plan-4  N14   0.020
 OA4  plan-4  H141  0.020
 OA4  plan-4  H142  0.020

