# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 11:25:36 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 6-bromo-N~2~-phenylquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccccc2)nc3ccc(Br)cc13
#
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
 M3J  M3J  6-bromo-N~2~-phenylquinazoline-2,4-diamine  ligand  30  19  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M3J
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
 M3J  C10  C   CR16  0  -0.225   5.6161   1.6078   0.0059
 M3J  N12  N   N     0  -0.529   0.7788  -1.5457   0.0788
 M3J  C13  C   CR66  0   0.269  -0.5137  -1.1688   0.0502
 M3J  C15  C   CR16  0  -0.203  -2.8484  -1.8016   0.1245
 M3J  C02  C   CR6   0   0.529   0.1739   1.1210  -0.1552
 M3J  C04  C   CR6   0   0.599   1.6710  -0.5804   0.0121
 M3J  C06  C   CR6   0   0.379   4.1840  -0.3294   0.0427
 M3J  C07  C   CR16  0  -0.333   5.3320  -1.1310   0.0591
 M3J  C08  C   CR16  0  -0.224   6.5948  -0.5681   0.0498
 M3J  C09  C   CR16  0  -0.259   6.7505   0.8115   0.0221
 M3J  C11  C   CR16  0  -0.296   4.3412   1.0582   0.0166
 M3J  C14  C   CR16  0  -0.292  -1.5259  -2.1511   0.1300
 M3J  C16  C   CR6   0  -0.112  -3.2186  -0.4477   0.0426
 M3J  C18  C   CR16  0  -0.250  -2.2663   0.5331  -0.0420
 M3J  C19  C   CR66  0  -0.022  -0.9062   0.1822  -0.0507
 M3J  N03  N   N     0  -0.506   1.4258   0.7313  -0.1133
 M3J  N05  N   NH1   0  -0.767   2.9664  -1.0007   0.0654
 M3J  BR1  BR  BR    0  -0.025  -5.0460   0.0080   0.0586
 M3J  H1   H   HCR6  0   0.234   5.7148   2.6853  -0.0137
 M3J  H2   H   HCR6  0   0.263  -3.6049  -2.5715   0.1879
 M3J  H3   H   HCR6  0   0.231   5.2355  -2.2103   0.0797
 M3J  H4   H   HCR6  0   0.238   7.4604  -1.2168   0.0653
 M3J  H5   H   HCR6  0   0.232   7.7367   1.2547   0.0148
 M3J  H6   H   HCR6  0   0.272   3.4799   1.7036   0.0034
 M3J  H7   H   HCR6  0   0.249  -1.2371  -3.1908   0.2017
 M3J  H8   H   HCR6  0   0.226  -2.5747   1.5697  -0.0858
 M3J  H9   H   HNH2  0   0.381  -0.9501   2.7845  -0.5716
 M3J  H10  H   HNH2  0   0.383   0.7373   3.0242  -0.4888
 M3J  H11  H   HNH1  0   0.378   3.0329  -2.0039   0.1309
 M3J  N01  N   NH2   0  -0.819  -0.0546   2.4418  -0.2782

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
 M3J  C09  C08  aromatic  1.389  0.020  1.389
 M3J  C09  C10  aromatic  1.386  0.020  1.386
 M3J  C08  C07  aromatic  1.383  0.020  1.383
 M3J  C10  C11  aromatic  1.388  0.020  1.388
 M3J  C07  C06  aromatic  1.400  0.020  1.400
 M3J  C11  C06  aromatic  1.397  0.020  1.397
 M3J  C06  N05  single    1.391  0.020  1.391
 M3J  N05  C04  single    1.363  0.020  1.363
 M3J  C04  N12  aromatic  1.316  0.020  1.316
 M3J  C04  N03  aromatic  1.340  0.020  1.340
 M3J  N12  C13  aromatic  1.347  0.020  1.347
 M3J  N03  C02  aromatic  1.312  0.020  1.312
 M3J  C13  C14  aromatic  1.413  0.020  1.413
 M3J  C13  C19  aromatic  1.411  0.020  1.411
 M3J  C14  C15  aromatic  1.368  0.020  1.368
 M3J  C02  C19  aromatic  1.435  0.020  1.435
 M3J  C02  N01  single    1.346  0.020  1.346
 M3J  C19  C18  aromatic  1.405  0.020  1.405
 M3J  C15  C16  aromatic  1.406  0.020  1.406
 M3J  C18  C16  aromatic  1.370  0.020  1.370
 M3J  C16  BR1  single    1.883  0.020  1.883
 M3J  C10  H1   single    0.930  0.020  1.080
 M3J  C15  H2   single    0.930  0.020  1.080
 M3J  C07  H3   single    0.930  0.020  1.080
 M3J  C08  H4   single    0.930  0.020  1.080
 M3J  C09  H5   single    0.930  0.020  1.080
 M3J  C11  H6   single    0.930  0.020  1.080
 M3J  C14  H7   single    0.930  0.020  1.080
 M3J  C18  H8   single    0.930  0.020  1.080
 M3J  N01  H9   single    0.890  0.020  1.040
 M3J  N01  H10  single    0.890  0.020  1.040
 M3J  N05  H11  single    0.860  0.020  1.020

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
 M3J  H1   C10  C11  118.56  3.000
 M3J  H1   C10  C09  119.84  3.000
 M3J  C11  C10  C09  121.60  3.000
 M3J  C04  N12  C13  116.38  3.000
 M3J  C19  C13  C14  118.08  3.000
 M3J  C19  C13  N12  122.46  3.000
 M3J  C14  C13  N12  119.46  3.000
 M3J  H2   C15  C16  120.32  3.000
 M3J  H2   C15  C14  119.63  3.000
 M3J  C16  C15  C14  120.05  3.000
 M3J  N03  C02  N01  117.15  3.000
 M3J  N01  C02  C19  121.39  3.000
 M3J  N03  C02  C19  121.44  3.000
 M3J  N05  C04  N03  118.64  3.000
 M3J  N03  C04  N12  126.76  3.000
 M3J  N05  C04  N12  114.59  3.000
 M3J  N05  C06  C11  125.34  3.000
 M3J  N05  C06  C07  116.19  3.000
 M3J  C11  C06  C07  118.47  3.000
 M3J  H3   C07  C08  119.14  3.000
 M3J  H3   C07  C06  119.82  3.000
 M3J  C08  C07  C06  121.04  3.000
 M3J  H4   C08  C09  120.42  3.000
 M3J  H4   C08  C07  119.12  3.000
 M3J  C09  C08  C07  120.46  3.000
 M3J  H5   C09  C08  120.64  3.000
 M3J  H5   C09  C10  120.72  3.000
 M3J  C08  C09  C10  118.64  3.000
 M3J  H6   C11  C06  120.39  3.000
 M3J  H6   C11  C10  119.82  3.000
 M3J  C06  C11  C10  119.79  3.000
 M3J  H7   C14  C15  120.27  3.000
 M3J  H7   C14  C13  118.74  3.000
 M3J  C15  C14  C13  120.99  3.000
 M3J  BR1  C16  C18  120.12  3.000
 M3J  BR1  C16  C15  119.21  3.000
 M3J  C18  C16  C15  120.67  3.000
 M3J  H8   C18  C19  120.99  3.000
 M3J  H8   C18  C16  119.36  3.000
 M3J  C19  C18  C16  119.65  3.000
 M3J  C18  C19  C02  124.46  3.000
 M3J  C18  C19  C13  120.55  3.000
 M3J  C02  C19  C13  114.99  3.000
 M3J  C04  N03  C02  117.92  3.000
 M3J  H11  N05  C06  115.08  3.000
 M3J  H11  N05  C04  111.86  3.000
 M3J  C06  N05  C04  133.06  3.000
 M3J  H10  N01  H9   116.37  3.000
 M3J  H10  N01  C02  116.99  3.000
 M3J  H9   N01  C02  120.91  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
 M3J  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 M3J  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 M3J  CONST_03  C02  N03  C04  N12     0.00   0.0  0
 M3J  CONST_04  C15  C14  C13  N12   180.00   0.0  0
 M3J  CONST_05  C02  C19  C13  N12     0.00   0.0  0
 M3J  CONST_06  C18  C19  C13  N12   180.00   0.0  0
 M3J  CONST_07  N03  C04  N12  C13     0.00   0.0  0
 M3J  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 M3J  CONST_09  N03  C02  C19  C13     0.00   0.0  0
 M3J  CONST_10  C16  C18  C19  C13     0.00   0.0  0
 M3J  CONST_11  C19  C13  C14  C15     0.00   0.0  0
 M3J  CONST_12  C19  C18  C16  C15     0.00   0.0  0
 M3J  CONST_13  C14  C13  C19  C02   180.00   0.0  0
 M3J  CONST_14  C16  C18  C19  C02   180.00   0.0  0
 M3J  CONST_15  C14  C13  N12  C04   180.00   0.0  0
 M3J  CONST_16  C19  C13  N12  C04     0.00   0.0  0
 M3J  CONST_17  C19  C02  N03  C04     0.00   0.0  0
 M3J  CONST_18  C09  C08  C07  C06     0.00   0.0  0
 M3J  CONST_19  C09  C10  C11  C06     0.00   0.0  0
 M3J  CONST_20  C11  C10  C09  C08     0.00   0.0  0
 M3J  CONST_21  C11  C06  C07  C08     0.00   0.0  0
 M3J  CONST_22  C18  C19  C13  C14     0.00   0.0  0
 M3J  CONST_23  C18  C16  C15  C14     0.00   0.0  0
 M3J  CONST_24  N03  C02  C19  C18   180.00   0.0  0
 M3J  CONST_25  N05  C06  C11  C10   180.00   0.0  0
 M3J  CONST_26  N05  C04  N12  C13   180.00   0.0  0
 M3J  CONST_27  N01  C02  C19  C13   180.00   0.0  0
 M3J  CONST_28  N05  C04  N03  C02   180.00   0.0  0
 M3J  CONST_29  N01  C02  N03  C04   180.00   0.0  0
 M3J  CONST_30  N05  C06  C07  C08   180.00   0.0  0
 M3J  CONST_31  BR1  C16  C15  C14   180.00   0.0  0
 M3J  CONST_32  N01  C02  C19  C18     0.00   0.0  0
 M3J  CONST_33  BR1  C16  C18  C19   180.00   0.0  0
 M3J  CONST_34  H4   C08  C09  C10   180.00   0.0  0
 M3J  CONST_35  H7   C14  C13  N12     0.00   0.0  0
 M3J  CONST_36  H2   C15  C14  C13   180.00   0.0  0
 M3J  CONST_37  H8   C18  C19  C13   180.00   0.0  0
 M3J  CONST_38  H1   C10  C11  C06   180.00   0.0  0
 M3J  CONST_39  H5   C09  C08  C07   180.00   0.0  0
 M3J  CONST_40  H6   C11  C06  C07   180.00   0.0  0
 M3J  CONST_41  H3   C07  C08  C09   180.00   0.0  0
 M3J  CONST_43  H10  N01  C02  C19   180.00   0.0  0
 M3J  Var_01    C06  N05  C04  N12  -179.15  30.0  1
 M3J  Var_02    C07  C06  N05  C04  -177.27  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
 M3J  plan-1  C10  0.020
 M3J  plan-1  C06  0.020
 M3J  plan-1  C07  0.020
 M3J  plan-1  C08  0.020
 M3J  plan-1  C09  0.020
 M3J  plan-1  C11  0.020
 M3J  plan-1  N05  0.020
 M3J  plan-1  H1   0.020
 M3J  plan-1  H3   0.020
 M3J  plan-1  H4   0.020
 M3J  plan-1  H5   0.020
 M3J  plan-1  H6   0.020
 M3J  plan-2  N12  0.020
 M3J  plan-2  C13  0.020
 M3J  plan-2  C15  0.020
 M3J  plan-2  C02  0.020
 M3J  plan-2  C04  0.020
 M3J  plan-2  C14  0.020
 M3J  plan-2  C16  0.020
 M3J  plan-2  C18  0.020
 M3J  plan-2  C19  0.020
 M3J  plan-2  N03  0.020
 M3J  plan-2  N05  0.020
 M3J  plan-2  BR1  0.020
 M3J  plan-2  H2   0.020
 M3J  plan-2  H7   0.020
 M3J  plan-2  H8   0.020
 M3J  plan-2  N01  0.020
 M3J  plan-3  C02  0.020
 M3J  plan-3  H9   0.020
 M3J  plan-3  H10  0.020
 M3J  plan-3  N01  0.020

