# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 19:22:16 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
#
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
 A56  A56  6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine  ligand  29  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A56
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
 A56  C1    C   CR16  0  -0.252  -5.2823  -0.4362   0.2280
 A56  C2    C   CR16  0  -0.309  -4.3907   0.4976  -0.2252
 A56  C3    C   CR66  0   0.114  -3.0051   0.2156  -0.2332
 A56  C4    C   CR66  0   0.145  -2.5529  -1.0445   0.2280
 A56  C5    C   CR16  0  -0.311  -3.4974  -1.9902   0.6898
 A56  C6    C   CR16  0  -0.253  -4.8324  -1.6920   0.6898
 A56  C7    C   CR16  0  -0.281  -2.0578   1.1528  -0.7026
 A56  C8    C   CR6   0  -0.161  -0.7226   0.8598  -0.6843
 A56  C9    C   CR6   0   0.110  -0.2491  -0.3900  -0.2095
 A56  C10   C   CR16  0  -0.346  -1.1692  -1.3161   0.2125
 A56  BR1   BR  BR    0  -0.035   0.4675   2.1304  -1.4158
 A56  C12   C   CR6   0   0.317   1.1900  -0.7431  -0.1157
 A56  N13   N   N     0  -0.478   1.5419  -1.9086  -0.6286
 A56  C14   C   CR6   0   0.563   2.8461  -2.2048  -0.4848
 A56  N15   N   N     0  -0.499   3.7450  -1.4195   0.1029
 A56  C16   C   CR6   0   0.563   3.2627  -0.2769   0.5867
 A56  N17   N   N     0  -0.467   1.9779   0.1093   0.5098
 A56  N18   N   NH2   0  -0.816   4.1101   0.5478   1.2035
 A56  N19   N   NH2   0  -0.816   3.2596  -3.3766  -0.9700
 A56  H1    H   HCR6  0   0.265  -6.3415  -0.2147   0.2328
 A56  H2    H   HCR6  0   0.263  -4.7361   1.4599  -0.5823
 A56  H5    H   HCR6  0   0.262  -3.1484  -2.9522   1.0442
 A56  H6    H   HCR6  0   0.264  -5.5510  -2.4196   1.0439
 A56  H7    H   HCR6  0   0.281  -2.4117   2.1014  -1.0863
 A56  H10   H   HCR6  0   0.265  -0.8228  -2.2802   0.5644
 A56  H181  H   HNH2  0   0.403   5.0860   0.3197   1.2729
 A56  H182  H   HNH2  0   0.403   3.7930   1.4352   1.5510
 A56  H191  H   HNH2  0   0.404   2.6221  -3.9725  -1.4675
 A56  H192  H   HNH2  0   0.403   4.2334  -3.6225  -0.9469

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
 A56  C1   C6    aromatic  1.412  0.020  1.412
 A56  C1   C2    aromatic  1.368  0.020  1.368
 A56  C1   H1    single    0.930  0.020  1.080
 A56  C2   C3    aromatic  1.414  0.020  1.414
 A56  C2   H2    single    0.930  0.020  1.080
 A56  C3   C4    aromatic  1.416  0.020  1.416
 A56  C3   C7    aromatic  1.413  0.020  1.413
 A56  C4   C10   aromatic  1.410  0.020  1.410
 A56  C4   C5    aromatic  1.414  0.020  1.414
 A56  C5   C6    aromatic  1.368  0.020  1.368
 A56  C5   H5    single    0.930  0.020  1.080
 A56  C6   H6    single    0.930  0.020  1.080
 A56  C7   C8    aromatic  1.367  0.020  1.367
 A56  C7   H7    single    0.930  0.020  1.080
 A56  C8   C9    aromatic  1.418  0.020  1.418
 A56  C8   BR1   single    1.888  0.020  1.888
 A56  C9   C12   single    1.485  0.020  1.485
 A56  C9   C10   aromatic  1.372  0.020  1.372
 A56  C10  H10   single    0.930  0.020  1.080
 A56  C12  N17   aromatic  1.319  0.020  1.319
 A56  C12  N13   aromatic  1.321  0.020  1.321
 A56  N13  C14   aromatic  1.345  0.020  1.345
 A56  C14  N15   aromatic  1.330  0.020  1.330
 A56  C14  N19   single    1.334  0.020  1.334
 A56  N15  C16   aromatic  1.331  0.020  1.331
 A56  C16  N18   single    1.334  0.020  1.334
 A56  C16  N17   aromatic  1.344  0.020  1.344
 A56  N18  H181  single    0.860  0.020  1.020
 A56  N18  H182  single    0.860  0.020  1.020
 A56  N19  H191  single    0.860  0.020  1.020
 A56  N19  H192  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
 A56  H1    C1   C6    119.51  3.000
 A56  H1    C1   C2    119.98  3.000
 A56  C6    C1   C2    120.52  3.000
 A56  H2    C2   C3    119.20  3.000
 A56  H2    C2   C1    120.52  3.000
 A56  C3    C2   C1    120.28  3.000
 A56  C7    C3   C4    118.98  3.000
 A56  C7    C3   C2    121.77  3.000
 A56  C4    C3   C2    119.25  3.000
 A56  C10   C4   C5    122.01  3.000
 A56  C5    C4   C3    119.22  3.000
 A56  C10   C4   C3    118.76  3.000
 A56  H5    C5   C6    120.55  3.000
 A56  H5    C5   C4    119.05  3.000
 A56  C6    C5   C4    120.40  3.000
 A56  H6    C6   C5    120.10  3.000
 A56  H6    C6   C1    119.57  3.000
 A56  C5    C6   C1    120.33  3.000
 A56  H7    C7   C8    120.78  3.000
 A56  H7    C7   C3    118.67  3.000
 A56  C8    C7   C3    120.54  3.000
 A56  BR1   C8   C9    120.81  3.000
 A56  BR1   C8   C7    117.78  3.000
 A56  C9    C8   C7    121.29  3.000
 A56  C12   C9   C10   118.04  3.000
 A56  C10   C9   C8    118.29  3.000
 A56  C12   C9   C8    123.66  3.000
 A56  H10   C10  C9    119.09  3.000
 A56  H10   C10  C4    118.80  3.000
 A56  C9    C10  C4    122.10  3.000
 A56  N17   C12  N13   126.54  3.000
 A56  N13   C12  C9    116.32  3.000
 A56  N17   C12  C9    117.09  3.000
 A56  C14   N13  C12   114.27  3.000
 A56  N19   C14  N15   118.02  3.000
 A56  N19   C14  N13   117.07  3.000
 A56  N15   C14  N13   124.91  3.000
 A56  C16   N15  C14   114.98  3.000
 A56  N18   C16  N17   117.14  3.000
 A56  N17   C16  N15   124.91  3.000
 A56  N18   C16  N15   117.95  3.000
 A56  C16   N17  C12   114.38  3.000
 A56  H182  N18  H181  118.91  3.000
 A56  H182  N18  C16   120.39  3.000
 A56  H181  N18  C16   120.58  3.000
 A56  H192  N19  H191  118.77  3.000
 A56  H192  N19  C14   120.47  3.000
 A56  H191  N19  C14   120.30  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
 A56  CONST_01  C4    C5   C6   C1     0.00  0.0  0
 A56  CONST_02  C4    C3   C2   C1     0.00  0.0  0
 A56  CONST_03  C7    C3   C2   C1   180.00  0.0  0
 A56  CONST_04  C5    C6   C1   C2     0.00  0.0  0
 A56  CONST_05  C10   C4   C3   C2   180.00  0.0  0
 A56  CONST_06  C5    C4   C3   C2     0.00  0.0  0
 A56  CONST_07  C8    C7   C3   C2   180.00  0.0  0
 A56  CONST_08  C6    C1   C2   C3     0.00  0.0  0
 A56  CONST_09  C9    C10  C4   C3     0.00  0.0  0
 A56  CONST_10  C6    C5   C4   C3     0.00  0.0  0
 A56  CONST_11  C9    C8   C7   C3     0.00  0.0  0
 A56  CONST_12  C8    C7   C3   C4     0.00  0.0  0
 A56  CONST_13  C8    C9   C10  C4     0.00  0.0  0
 A56  CONST_14  C12   C9   C10  C4   180.00  0.0  0
 A56  CONST_15  C7    C3   C4   C5   180.00  0.0  0
 A56  CONST_16  C9    C10  C4   C5   180.00  0.0  0
 A56  CONST_17  C10   C4   C5   C6   180.00  0.0  0
 A56  CONST_18  C10   C4   C3   C7     0.00  0.0  0
 A56  CONST_19  C12   C9   C8   C7   180.00  0.0  0
 A56  CONST_20  C10   C9   C8   C7     0.00  0.0  0
 A56  CONST_23  C16   N17  C12  C9   180.00  0.0  0
 A56  CONST_24  C14   N13  C12  C9   180.00  0.0  0
 A56  CONST_27  N15   C16  N17  C12    0.00  0.0  0
 A56  CONST_28  N15   C14  N13  C12    0.00  0.0  0
 A56  CONST_29  C16   N17  C12  N13    0.00  0.0  0
 A56  CONST_30  C16   N15  C14  N13    0.00  0.0  0
 A56  CONST_31  N17   C12  N13  C14    0.00  0.0  0
 A56  CONST_32  N17   C16  N15  C14    0.00  0.0  0
 A56  CONST_33  BR1   C8   C7   C3   180.00  0.0  0
 A56  CONST_34  BR1   C8   C9   C10  180.00  0.0  0
 A56  CONST_35  C12   C9   C8   BR1    0.00  0.0  0
 A56  CONST_36  N18   C16  N17  C12  180.00  0.0  0
 A56  CONST_37  N19   C14  N13  C12  180.00  0.0  0
 A56  CONST_38  N18   C16  N15  C14  180.00  0.0  0
 A56  CONST_39  N19   C14  N15  C16  180.00  0.0  0
 A56  CONST_40  H5    C5   C6   C1   180.00  0.0  0
 A56  CONST_41  H6    C6   C1   C2   180.00  0.0  0
 A56  CONST_42  H7    C7   C3   C2     0.00  0.0  0
 A56  CONST_43  H1    C1   C2   C3   180.00  0.0  0
 A56  CONST_44  H10   C10  C4   C3   180.00  0.0  0
 A56  CONST_45  H2    C2   C3   C4   180.00  0.0  0
 A56  CONST_46  H191  N19  C14  N13    0.00  0.0  0
 A56  CONST_47  H192  N19  C14  N13  180.00  0.0  0
 A56  CONST_48  H181  N18  C16  N15    0.00  0.0  0
 A56  CONST_49  H182  N18  C16  N15  180.00  0.0  0

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
 A56  plan-1  C9    0.020
 A56  plan-1  C12   0.020
 A56  plan-1  N13   0.020
 A56  plan-1  C14   0.020
 A56  plan-1  N15   0.020
 A56  plan-1  C16   0.020
 A56  plan-1  N17   0.020
 A56  plan-1  N18   0.020
 A56  plan-1  N19   0.020
 A56  plan-2  C1    0.020
 A56  plan-2  C2    0.020
 A56  plan-2  C3    0.020
 A56  plan-2  C4    0.020
 A56  plan-2  C5    0.020
 A56  plan-2  C6    0.020
 A56  plan-2  C7    0.020
 A56  plan-2  C8    0.020
 A56  plan-2  C9    0.020
 A56  plan-2  C10   0.020
 A56  plan-2  BR1   0.020
 A56  plan-2  C12   0.020
 A56  plan-2  H1    0.020
 A56  plan-2  H2    0.020
 A56  plan-2  H5    0.020
 A56  plan-2  H6    0.020
 A56  plan-2  H7    0.020
 A56  plan-2  H10   0.020
 A56  plan-3  C16   0.020
 A56  plan-3  N18   0.020
 A56  plan-3  H181  0.020
 A56  plan-3  H182  0.020
 A56  plan-4  C14   0.020
 A56  plan-4  N19   0.020
 A56  plan-4  H191  0.020
 A56  plan-4  H192  0.020

