# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:28:58 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 6-(3-bromophenyl)-7H-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2nc[nH]c2c(n1)c3cccc(Br)c3
#
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
 6PB  6PB  6-(3-bromophenyl)-7H-purin-2-amine  ligand  25  17  .  2022-07-23  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_6PB
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
 6PB  N1    N   N     0  -0.482  -2.3810  -1.3787  -0.2471
 6PB  C2    C   CR6   0   0.508  -3.6565  -0.9905  -0.4208
 6PB  N2    N   NH2   0  -0.827  -4.5430  -1.9743  -0.7202
 6PB  N3    N   N     0  -0.470  -4.1290   0.2461  -0.2973
 6PB  C4    C   CR56  0   0.311  -3.2197   1.1441   0.0535
 6PB  C5    C   CR56  0   0.194  -1.8659   0.8342   0.2592
 6PB  C6    C   CR6   0   0.244  -1.4638  -0.4823   0.0817
 6PB  N7    N   NR15  0  -0.661  -1.2886   2.0227   0.6342
 6PB  C8    C   CR15  0   0.119  -2.2707   2.9429   0.6297
 6PB  N9    N   N     0  -0.464  -3.4421   2.4693   0.2843
 6PB  C61   C   CR6   0   0.077  -0.0772  -0.9509   0.2587
 6PB  C62   C   CR16  0  -0.299   0.9955  -0.1415  -0.1116
 6PB  C63   C   CR6   0  -0.092   2.2905  -0.6045   0.0629
 6PB  BR63  BR  BR    0  -0.034   3.7369   0.4917  -0.4551
 6PB  C64   C   CR16  0  -0.231   2.5425  -1.8568   0.6017
 6PB  C65   C   CR16  0  -0.236   1.4668  -2.6587   0.9603
 6PB  C66   C   CR16  0  -0.276   0.1661  -2.2181   0.7847
 6PB  HN2   H   HNH2  0   0.389  -4.1695  -2.8375  -1.0762
 6PB  HN2A  H   HNH2  0   0.389  -5.4266  -1.6937  -1.1109
 6PB  H8    H   HCR5  0   0.298  -2.0715   3.9702   0.8954
 6PB  H62   H   HCR6  0   0.282   0.8219   0.8234  -0.5709
 6PB  H64   H   HCR6  0   0.287   3.5544  -2.2125   0.7410
 6PB  H65   H   HCR6  0   0.277   1.6545  -3.6371   1.3816
 6PB  H66   H   HCR6  0   0.267  -0.6650  -2.8508   1.0652
 6PB  HN7   H   HNR5  0   0.430  -0.3352   2.1931   0.9123

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
 6PB  C6    N1    aromatic  1.324  0.020  1.324
 6PB  N1    C2    aromatic  1.345  0.020  1.345
 6PB  N3    C2    aromatic  1.330  0.020  1.330
 6PB  C2    N2    single    1.358  0.020  1.358
 6PB  N2    HN2   single    0.890  0.020  1.040
 6PB  N2    HN2A  single    0.890  0.020  1.040
 6PB  C4    N3    aromatic  1.325  0.020  1.325
 6PB  N9    C4    aromatic  1.363  0.020  1.363
 6PB  C5    C4    aromatic  1.404  0.020  1.404
 6PB  N7    C5    aromatic  1.373  0.020  1.373
 6PB  C5    C6    aromatic  1.388  0.020  1.388
 6PB  C61   C6    single    1.474  0.020  1.474
 6PB  C8    N7    aromatic  1.346  0.020  1.346
 6PB  C8    N9    aromatic  1.310  0.020  1.310
 6PB  C8    H8    single    0.930  0.020  1.080
 6PB  C62   C61   aromatic  1.394  0.020  1.394
 6PB  C61   C66   aromatic  1.393  0.020  1.393
 6PB  C62   C63   aromatic  1.386  0.020  1.386
 6PB  C62   H62   single    0.930  0.020  1.080
 6PB  BR63  C63   single    1.887  0.020  1.887
 6PB  C63   C64   aromatic  1.386  0.020  1.386
 6PB  C64   C65   aromatic  1.389  0.020  1.389
 6PB  C64   H64   single    0.930  0.020  1.080
 6PB  C66   C65   aromatic  1.385  0.020  1.385
 6PB  C65   H65   single    0.930  0.020  1.080
 6PB  C66   H66   single    0.930  0.020  1.080
 6PB  N7    HN7   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
 6PB  C6    N1   C2    119.59  3.000
 6PB  N3    C2   N2    117.54  3.000
 6PB  N2    C2   N1    116.02  3.000
 6PB  N3    C2   N1    126.42  3.000
 6PB  HN2A  N2   HN2   115.35  3.000
 6PB  HN2A  N2   C2    117.20  3.000
 6PB  HN2   N2   C2    117.23  3.000
 6PB  C4    N3   C2    114.27  3.000
 6PB  N9    C4   C5    110.31  3.000
 6PB  C5    C4   N3    123.42  3.000
 6PB  N9    C4   N3    126.26  3.000
 6PB  N7    C5   C6    137.21  3.000
 6PB  C6    C5   C4    118.03  3.000
 6PB  N7    C5   C4    104.73  3.000
 6PB  C61   C6   C5    123.96  3.000
 6PB  C61   C6   N1    117.79  3.000
 6PB  C5    C6   N1    118.25  3.000
 6PB  HN7   N7   C8    125.15  3.000
 6PB  HN7   N7   C5    128.27  3.000
 6PB  C8    N7   C5    106.50  3.000
 6PB  H8    C8   N9    125.02  3.000
 6PB  H8    C8   N7    121.01  3.000
 6PB  N9    C8   N7    113.97  3.000
 6PB  C8    N9   C4    104.49  3.000
 6PB  C66   C61  C62   119.60  3.000
 6PB  C66   C61  C6    119.91  3.000
 6PB  C62   C61  C6    120.49  3.000
 6PB  H62   C62  C63   120.06  3.000
 6PB  H62   C62  C61   120.45  3.000
 6PB  C63   C62  C61   119.44  3.000
 6PB  C64   C63  BR63  119.47  3.000
 6PB  C64   C63  C62   121.36  3.000
 6PB  BR63  C63  C62   119.17  3.000
 6PB  H64   C64  C65   120.10  3.000
 6PB  H64   C64  C63   121.15  3.000
 6PB  C65   C64  C63   118.76  3.000
 6PB  H65   C65  C66   120.02  3.000
 6PB  H65   C65  C64   119.24  3.000
 6PB  C66   C65  C64   120.74  3.000
 6PB  H66   C66  C65   120.18  3.000
 6PB  H66   C66  C61   119.72  3.000
 6PB  C65   C66  C61   120.09  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
 6PB  CONST_01  C4    C5   C6   N1      0.00  0.0  0
 6PB  CONST_02  N7    C5   C6   N1    180.00  0.0  0
 6PB  CONST_05  C4    N3   C2   N1      0.00  0.0  0
 6PB  CONST_06  C5    C6   N1   C2      0.00  0.0  0
 6PB  CONST_07  C61   C6   N1   C2    180.00  0.0  0
 6PB  CONST_08  N9    C4   N3   C2    180.00  0.0  0
 6PB  CONST_09  C5    C4   N3   C2      0.00  0.0  0
 6PB  CONST_10  C6    N1   C2   N3      0.00  0.0  0
 6PB  CONST_11  C8    N9   C4   N3    180.00  0.0  0
 6PB  CONST_12  N7    C5   C4   N3    180.00  0.0  0
 6PB  CONST_13  C6    C5   C4   N3      0.00  0.0  0
 6PB  CONST_14  N7    C8   N9   C4      0.00  0.0  0
 6PB  CONST_15  C8    N7   C5   C4      0.00  0.0  0
 6PB  CONST_16  C61   C6   C5   C4    180.00  0.0  0
 6PB  CONST_17  C8    N9   C4   C5      0.00  0.0  0
 6PB  CONST_18  N9    C8   N7   C5      0.00  0.0  0
 6PB  CONST_21  N9    C4   C5   C6    180.00  0.0  0
 6PB  CONST_22  C8    N7   C5   C6    180.00  0.0  0
 6PB  CONST_23  C63   C62  C61  C6    180.00  0.0  0
 6PB  CONST_24  C65   C66  C61  C6    180.00  0.0  0
 6PB  CONST_25  N9    C4   C5   N7      0.00  0.0  0
 6PB  CONST_26  C61   C6   C5   N7      0.00  0.0  0
 6PB  CONST_27  C64   C63  C62  C61     0.00  0.0  0
 6PB  CONST_28  C64   C65  C66  C61     0.00  0.0  0
 6PB  CONST_29  C65   C66  C61  C62     0.00  0.0  0
 6PB  CONST_30  C65   C64  C63  C62     0.00  0.0  0
 6PB  CONST_31  C66   C61  C62  C63     0.00  0.0  0
 6PB  CONST_32  C66   C65  C64  C63     0.00  0.0  0
 6PB  CONST_33  C6    N1   C2   N2    180.00  0.0  0
 6PB  CONST_34  C4    N3   C2   N2    180.00  0.0  0
 6PB  CONST_35  BR63  C63  C62  C61   180.00  0.0  0
 6PB  CONST_36  C65   C64  C63  BR63  180.00  0.0  0
 6PB  CONST_37  H8    C8   N9   C4    180.00  0.0  0
 6PB  CONST_38  HN7   N7   C5   C4    180.00  0.0  0
 6PB  CONST_39  H62   C62  C61  C6      0.00  0.0  0
 6PB  CONST_40  H66   C66  C61  C6      0.00  0.0  0
 6PB  CONST_41  H65   C65  C66  C61   180.00  0.0  0
 6PB  CONST_42  H64   C64  C63  C62   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
 6PB  plan-1  C6    0.020
 6PB  plan-1  C61   0.020
 6PB  plan-1  C62   0.020
 6PB  plan-1  C63   0.020
 6PB  plan-1  BR63  0.020
 6PB  plan-1  C64   0.020
 6PB  plan-1  C65   0.020
 6PB  plan-1  C66   0.020
 6PB  plan-1  H62   0.020
 6PB  plan-1  H64   0.020
 6PB  plan-1  H65   0.020
 6PB  plan-1  H66   0.020
 6PB  plan-2  N1    0.020
 6PB  plan-2  C2    0.020
 6PB  plan-2  N2    0.020
 6PB  plan-2  N3    0.020
 6PB  plan-2  C4    0.020
 6PB  plan-2  C5    0.020
 6PB  plan-2  C6    0.020
 6PB  plan-2  N7    0.020
 6PB  plan-2  C8    0.020
 6PB  plan-2  N9    0.020
 6PB  plan-2  C61   0.020
 6PB  plan-2  H8    0.020
 6PB  plan-2  HN7   0.020
 6PB  plan-3  C2    0.020
 6PB  plan-3  N2    0.020
 6PB  plan-3  HN2   0.020
 6PB  plan-3  HN2A  0.020

