# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:08:24 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2-amino-1,3-oxazol-5-yl)(3-bromophenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1oc(cn1)C(=O)c2cccc(Br)c2
#
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
 OA1  OA1  (2-amino-1,3-oxazol-5-yl)(3-bromophenyl)methanone  ligand  22  15  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OA1
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
 OA1  BR1   BR  BR    0  -0.036  -3.5176   0.0311  -1.4552
 OA1  C7    C   CR6   0  -0.099  -1.9237  -0.4852  -0.5852
 OA1  C3    C   CR16  0  -0.253  -0.9055   0.4393  -0.4332
 OA1  C11   C   CR16  0  -0.226  -1.7988  -1.7820  -0.1056
 OA1  C8    C   CR16  0  -0.236  -0.6238  -2.1490   0.5333
 OA1  C4    C   CR16  0  -0.268   0.4187  -1.2450   0.6732
 OA1  C1    C   CR6   0  -0.007   0.2818   0.0528   0.1877
 OA1  C2    C   C     0   0.284   1.3337   1.0957   0.3665
 OA1  O6    O   O     0  -0.412   1.0213   2.2504   0.6151
 OA1  C5    C   CR5   0   0.173   2.7228   0.7425   0.2239
 OA1  O10   O   O     0  -0.435   3.1274  -0.4961  -0.2338
 OA1  C14   C   CR5   0   0.695   4.4536  -0.4423  -0.2568
 OA1  N15   N   NH2   0  -0.837   5.1266  -1.5244  -0.6325
 OA1  N13   N   N     0  -0.476   4.9536   0.7064   0.1378
 OA1  C9    C   CR15  0  -0.124   3.8644   1.4542   0.4369
 OA1  H3    H   HCR6  0   0.287  -1.0155   1.4511  -0.8006
 OA1  H11   H   HCR6  0   0.288  -2.6000  -2.4996  -0.2198
 OA1  H8    H   HCR6  0   0.278  -0.5239  -3.1521   0.9254
 OA1  H4    H   HCR6  0   0.272   1.3166  -1.5552   1.1888
 OA1  H9    H   HCR5  0   0.289   3.9485   2.4679   0.7969
 OA1  H151  H   HNH2  0   0.422   4.6548  -2.2956  -1.0737
 OA1  H152  H   HNH2  0   0.422   6.1190  -1.4461  -0.7737

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
 OA1  BR1  C7    single    1.888  0.020  1.888
 OA1  C7   C3    aromatic  1.384  0.020  1.384
 OA1  C7   C11   aromatic  1.388  0.020  1.388
 OA1  C3   C1    aromatic  1.394  0.020  1.394
 OA1  C11  C8    aromatic  1.387  0.020  1.387
 OA1  C8   C4    aromatic  1.387  0.020  1.387
 OA1  C4   C1    aromatic  1.392  0.020  1.392
 OA1  C1   C2    single    1.492  0.020  1.492
 OA1  C2   O6    double    1.222  0.020  1.222
 OA1  C2   C5    single    1.440  0.020  1.440
 OA1  C5   O10   aromatic  1.381  0.020  1.381
 OA1  C5   C9    aromatic  1.362  0.020  1.362
 OA1  O10  C14   aromatic  1.328  0.020  1.328
 OA1  C14  N15   single    1.329  0.020  1.329
 OA1  C14  N13   aromatic  1.313  0.020  1.313
 OA1  N13  C9    aromatic  1.355  0.020  1.355
 OA1  C3   H3    single    0.930  0.020  1.080
 OA1  C11  H11   single    0.930  0.020  1.080
 OA1  C8   H8    single    0.930  0.020  1.080
 OA1  C4   H4    single    0.930  0.020  1.080
 OA1  C9   H9    single    0.930  0.020  1.080
 OA1  N15  H151  single    0.890  0.020  1.040
 OA1  N15  H152  single    0.890  0.020  1.040

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
 OA1  C11   C7   C3    121.33  3.000
 OA1  C11   C7   BR1   119.38  3.000
 OA1  C3    C7   BR1   119.29  3.000
 OA1  H3    C3   C1    119.79  3.000
 OA1  H3    C3   C7    120.84  3.000
 OA1  C1    C3   C7    119.36  3.000
 OA1  H11   C11  C8    120.05  3.000
 OA1  H11   C11  C7    121.10  3.000
 OA1  C8    C11  C7    118.85  3.000
 OA1  H8    C8   C4    119.90  3.000
 OA1  H8    C8   C11   119.38  3.000
 OA1  C4    C8   C11   120.72  3.000
 OA1  H4    C4   C1    121.03  3.000
 OA1  H4    C4   C8    119.04  3.000
 OA1  C1    C4   C8    119.90  3.000
 OA1  C2    C1   C4    122.71  3.000
 OA1  C2    C1   C3    117.38  3.000
 OA1  C4    C1   C3    119.82  3.000
 OA1  C5    C2   O6    119.91  3.000
 OA1  C5    C2   C1    119.78  3.000
 OA1  O6    C2   C1    120.31  3.000
 OA1  C9    C5   O10   105.96  3.000
 OA1  C9    C5   C2    131.66  3.000
 OA1  O10   C5   C2    122.36  3.000
 OA1  C14   O10  C5    105.19  3.000
 OA1  N13   C14  N15   127.19  3.000
 OA1  N13   C14  O10   114.24  3.000
 OA1  N15   C14  O10   118.55  3.000
 OA1  H152  N15  H151  117.45  3.000
 OA1  H152  N15  C14   118.44  3.000
 OA1  H151  N15  C14   120.72  3.000
 OA1  C9    N13  C14   104.07  3.000
 OA1  H9    C9   N13   121.98  3.000
 OA1  H9    C9   C5    127.47  3.000
 OA1  N13   C9   C5    110.55  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
 OA1  CONST_01  C4    C1   C3   C7      0.00   0.0  0
 OA1  CONST_02  C4    C8   C11  C7      0.00   0.0  0
 OA1  CONST_03  C8    C11  C7   C3      0.00   0.0  0
 OA1  CONST_04  C8    C4   C1   C3      0.00   0.0  0
 OA1  CONST_05  C1    C3   C7   C11     0.00   0.0  0
 OA1  CONST_06  C1    C4   C8   C11     0.00   0.0  0
 OA1  CONST_07  N13   C14  O10  C5      0.00   0.0  0
 OA1  CONST_08  C14   N13  C9   C5      0.00   0.0  0
 OA1  CONST_09  N13   C9   C5   O10     0.00   0.0  0
 OA1  CONST_10  C9    N13  C14  O10     0.00   0.0  0
 OA1  CONST_11  C9    C5   O10  C14     0.00   0.0  0
 OA1  CONST_12  C1    C3   C7   BR1   180.00   0.0  0
 OA1  CONST_13  C8    C11  C7   BR1   180.00   0.0  0
 OA1  CONST_14  C2    C1   C3   C7    180.00   0.0  0
 OA1  CONST_15  C2    C1   C4   C8    180.00   0.0  0
 OA1  CONST_16  C14   O10  C5   C2    180.00   0.0  0
 OA1  CONST_17  N13   C9   C5   C2    180.00   0.0  0
 OA1  CONST_18  N15   C14  O10  C5    180.00   0.0  0
 OA1  CONST_19  C9    N13  C14  N15   180.00   0.0  0
 OA1  CONST_20  H8    C8   C11  C7    180.00   0.0  0
 OA1  CONST_21  H11   C11  C7   C3    180.00   0.0  0
 OA1  CONST_22  H4    C4   C1   C3    180.00   0.0  0
 OA1  CONST_23  H3    C3   C7   C11   180.00   0.0  0
 OA1  CONST_24  H9    C9   C5   O10   180.00   0.0  0
 OA1  CONST_25  H151  N15  C14  O10     0.00   0.0  0
 OA1  CONST_26  H152  N15  C14  O10   180.00   0.0  0
 OA1  Var_01    C5    C2   C1   C3   -143.13  30.0  2
 OA1  Var_02    O10   C5   C2   C1      8.06  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
 OA1  plan-1  C2    0.020
 OA1  plan-1  C5    0.020
 OA1  plan-1  O10   0.020
 OA1  plan-1  C14   0.020
 OA1  plan-1  N15   0.020
 OA1  plan-1  N13   0.020
 OA1  plan-1  C9    0.020
 OA1  plan-1  H9    0.020
 OA1  plan-2  BR1   0.020
 OA1  plan-2  C7    0.020
 OA1  plan-2  C3    0.020
 OA1  plan-2  C11   0.020
 OA1  plan-2  C8    0.020
 OA1  plan-2  C4    0.020
 OA1  plan-2  C1    0.020
 OA1  plan-2  C2    0.020
 OA1  plan-2  H3    0.020
 OA1  plan-2  H11   0.020
 OA1  plan-2  H8    0.020
 OA1  plan-2  H4    0.020
 OA1  plan-3  C14   0.020
 OA1  plan-3  N15   0.020
 OA1  plan-3  H151  0.020
 OA1  plan-3  H152  0.020
 OA1  plan-4  C1    0.020
 OA1  plan-4  C2    0.020
 OA1  plan-4  O6    0.020
 OA1  plan-4  C5    0.020

