# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:14:54 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c(Br)c(n1)c2ccccc2
#
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
 977  977  2-amino-5-bromo-6-phenylpyrimidin-4-ol  ligand  23  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_977
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
 977  N1    N   NH2   0  -0.818   3.1876  -0.4108   2.7166
 977  C2    C   CR6   0   0.559   2.0043  -0.2035   2.1290
 977  N3    N   N     0  -0.478   1.9730  -0.2125   0.7932
 977  C4    C   CR6   0   0.300   0.8019   0.0034   0.2103
 977  C5    C   CR6   0  -0.381  -0.3453   0.2505   0.9565
 977  BR6   BR  BR    0  -0.017  -1.9968   0.6976   0.1719
 977  C7    C   CR6   0   0.549  -0.2055   0.2304   2.3551
 977  O8    O   OH1   0  -0.576  -1.1992   0.4455   3.2013
 977  N9    N   N     0  -0.474   0.9525  -0.0024   2.9269
 977  C10   C   CR6   0   0.032   0.8101  -0.0159  -1.2702
 977  C11   C   CR16  0  -0.273  -0.0035  -0.8904  -1.9862
 977  C12   C   CR16  0  -0.244   0.0541  -0.9191  -3.3722
 977  C13   C   CR16  0  -0.255   0.9140  -0.0670  -4.0525
 977  C14   C   CR16  0  -0.245   1.7306   0.8030  -3.3416
 977  C15   C   CR16  0  -0.277   1.6885   0.8200  -1.9551
 977  HN11  H   HNH2  0   0.404   3.2625  -0.4472   3.7173
 977  HN12  H   HNH2  0   0.404   4.0004  -0.6128   2.1625
 977  HO8   H   HOH1  0   0.485  -2.0436   0.5915   2.7547
 977  H11   H   HCR6  0   0.262  -0.6679  -1.5679  -1.4647
 977  H12   H   HCR6  0   0.261  -0.5721  -1.6103  -3.9207
 977  H13   H   HCR6  0   0.262   0.9521  -0.0853  -5.1340
 977  H14   H   HCR6  0   0.261   2.4054   1.4659  -3.8672
 977  H15   H   HCR6  0   0.258   2.3325   1.4922  -1.4024

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
 977  N1   C2    single    1.337  0.020  1.337
 977  N1   HN11  single    0.860  0.020  1.020
 977  N1   HN12  single    0.860  0.020  1.020
 977  C2   N3    aromatic  1.336  0.020  1.336
 977  C2   N9    aromatic  1.335  0.020  1.335
 977  N3   C4    aromatic  1.326  0.020  1.326
 977  C4   C5    aromatic  1.391  0.020  1.391
 977  C4   C10   single    1.481  0.020  1.481
 977  C5   BR6   single    1.882  0.020  1.882
 977  C5   C7    aromatic  1.406  0.020  1.406
 977  C7   O8    single    1.323  0.020  1.323
 977  C7   N9    aromatic  1.312  0.020  1.312
 977  O8   HO8   single    0.850  0.020  0.980
 977  C10  C11   aromatic  1.393  0.020  1.393
 977  C10  C15   aromatic  1.393  0.020  1.393
 977  C11  C12   aromatic  1.387  0.020  1.387
 977  C11  H11   single    0.930  0.020  1.080
 977  C12  C13   aromatic  1.389  0.020  1.389
 977  C12  H12   single    0.930  0.020  1.080
 977  C13  C14   aromatic  1.389  0.020  1.389
 977  C13  H13   single    0.930  0.020  1.080
 977  C14  C15   aromatic  1.387  0.020  1.387
 977  C14  H14   single    0.930  0.020  1.080
 977  C15  H15   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
 977  HN12  N1   HN11  118.83  3.000
 977  HN12  N1   C2    120.33  3.000
 977  HN11  N1   C2    120.63  3.000
 977  N9    C2   N3    125.44  3.000
 977  N9    C2   N1    117.24  3.000
 977  N3    C2   N1    117.32  3.000
 977  C4    N3   C2    117.33  3.000
 977  C10   C4   C5    122.91  3.000
 977  C10   C4   N3    115.63  3.000
 977  C5    C4   N3    121.45  3.000
 977  C7    C5   BR6   120.36  3.000
 977  C7    C5   C4    116.70  3.000
 977  BR6   C5   C4    122.84  3.000
 977  N9    C7   O8    114.39  3.000
 977  N9    C7   C5    121.59  3.000
 977  O8    C7   C5    124.02  3.000
 977  HO8   O8   C7    112.67  3.000
 977  C7    N9   C2    117.47  3.000
 977  C15   C10  C11   119.51  3.000
 977  C15   C10  C4    119.17  3.000
 977  C11   C10  C4    121.27  3.000
 977  H11   C11  C12   119.58  3.000
 977  H11   C11  C10   120.25  3.000
 977  C12   C11  C10   120.16  3.000
 977  H12   C12  C13   120.13  3.000
 977  H12   C12  C11   119.71  3.000
 977  C13   C12  C11   120.16  3.000
 977  H13   C13  C14   120.09  3.000
 977  H13   C13  C12   120.06  3.000
 977  C14   C13  C12   119.84  3.000
 977  H14   C14  C15   119.79  3.000
 977  H14   C14  C13   120.12  3.000
 977  C15   C14  C13   120.09  3.000
 977  H15   C15  C14   119.99  3.000
 977  H15   C15  C10   119.79  3.000
 977  C14   C15  C10   120.22  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
 977  CONST_01  C5    C4   N3   C2     0.00  0.0  0
 977  CONST_02  C10   C4   N3   C2   180.00  0.0  0
 977  CONST_03  C5    C7   N9   C2     0.00  0.0  0
 977  CONST_04  C7    N9   C2   N3     0.00  0.0  0
 977  CONST_05  C7    C5   C4   N3     0.00  0.0  0
 977  CONST_08  N9    C2   N3   C4     0.00  0.0  0
 977  CONST_09  N9    C7   C5   C4     0.00  0.0  0
 977  CONST_10  C12   C11  C10  C4   180.00  0.0  0
 977  CONST_11  C14   C15  C10  C4   180.00  0.0  0
 977  CONST_14  C10   C4   C5   C7   180.00  0.0  0
 977  CONST_15  C13   C12  C11  C10    0.00  0.0  0
 977  CONST_16  C13   C14  C15  C10    0.00  0.0  0
 977  CONST_17  C14   C15  C10  C11    0.00  0.0  0
 977  CONST_18  C14   C13  C12  C11    0.00  0.0  0
 977  CONST_19  C15   C10  C11  C12    0.00  0.0  0
 977  CONST_20  C15   C14  C13  C12    0.00  0.0  0
 977  CONST_21  C4    N3   C2   N1   180.00  0.0  0
 977  CONST_22  C7    N9   C2   N1   180.00  0.0  0
 977  CONST_23  O8    C7   N9   C2   180.00  0.0  0
 977  CONST_24  BR6   C5   C4   N3   180.00  0.0  0
 977  CONST_25  O8    C7   C5   C4   180.00  0.0  0
 977  CONST_26  C10   C4   C5   BR6    0.00  0.0  0
 977  CONST_27  N9    C7   C5   BR6  180.00  0.0  0
 977  CONST_28  H11   C11  C10  C4     0.00  0.0  0
 977  CONST_29  H15   C15  C10  C4     0.00  0.0  0
 977  CONST_30  H12   C12  C11  C10  180.00  0.0  0
 977  CONST_31  H14   C14  C15  C10  180.00  0.0  0
 977  CONST_32  H13   C13  C12  C11  180.00  0.0  0
 977  CONST_33  HN11  N1   C2   N3   180.00  0.0  0
 977  CONST_34  HN12  N1   C2   N3     0.00  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
 977  plan-1  N1    0.020
 977  plan-1  C2    0.020
 977  plan-1  N3    0.020
 977  plan-1  C4    0.020
 977  plan-1  C5    0.020
 977  plan-1  BR6   0.020
 977  plan-1  C7    0.020
 977  plan-1  O8    0.020
 977  plan-1  N9    0.020
 977  plan-1  C10   0.020
 977  plan-2  C4    0.020
 977  plan-2  C10   0.020
 977  plan-2  C11   0.020
 977  plan-2  C12   0.020
 977  plan-2  C13   0.020
 977  plan-2  C14   0.020
 977  plan-2  C15   0.020
 977  plan-2  H11   0.020
 977  plan-2  H12   0.020
 977  plan-2  H13   0.020
 977  plan-2  H14   0.020
 977  plan-2  H15   0.020
 977  plan-3  N1    0.020
 977  plan-3  C2    0.020
 977  plan-3  HN11  0.020
 977  plan-3  HN12  0.020

