# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:21:15 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: (2R)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@H](O)Oc2cc(N)ccc12
#
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
 USP  USP  (2R)-6-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-ol  ligand  22  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_USP
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
 USP  C4   C  CR6   0   0.277  28.4913  15.2899  37.6956
 USP  C5   C  CR16  0  -0.429  29.5370  15.8076  38.4872
 USP  C6   C  CR56  0   0.325  29.1964  16.6016  39.5515
 USP  N1   N  NH2   0  -0.863  28.7936  14.5226  36.5737
 USP  C7   C  CR15  0   0.390  29.2780  18.1263  41.1968
 USP  C3   C  CR16  0  -0.348  27.1726  15.6121  38.0102
 USP  C2   C  CR16  0  -0.330  26.8532  16.4333  39.0996
 USP  C1   C  CR56  0   0.266  27.8818  16.9178  39.8757
 USP  O    O  O     0  -0.505  30.0385  17.1859  40.4438
 USP  N    N  NR5   0  -0.553  27.9218  17.6867  41.0317
 USP  C    C  CH3   0  -0.532  26.8302  18.5389  41.4238
 USP  O1   O  OH1   0  -0.639  29.4375  19.4033  40.6909
 USP  H1   H  HCR6  0   0.265  30.5723  15.5854  38.2578
 USP  H2   H  HNH2  0   0.371  29.6605  14.0123  36.6428
 USP  H3   H  HNH2  0   0.370  28.0508  13.9019  36.2915
 USP  H4   H  HCR5  0   0.233  29.6143  18.0724  42.2368
 USP  H5   H  HCR6  0   0.249  26.3704  15.2250  37.3931
 USP  H6   H  HCR6  0   0.260  25.8188  16.6675  39.3162
 USP  H7   H  HCH3  0   0.252  27.0393  18.9776  42.3982
 USP  H8   H  HCH3  0   0.227  26.6321  19.3484  40.7149
 USP  H9   H  HCH3  0   0.247  25.9232  17.9430  41.5230
 USP  H10  H  HOH1  0   0.469  30.1868  19.8321  41.1189

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
 USP  N1  C4   single    1.392  0.020  1.392
 USP  C4  C3   aromatic  1.394  0.020  1.394
 USP  C4  C5   aromatic  1.410  0.020  1.410
 USP  C3  C2   aromatic  1.401  0.020  1.401
 USP  C5  C6   aromatic  1.371  0.020  1.371
 USP  C2  C1   aromatic  1.377  0.020  1.377
 USP  C6  C1   aromatic  1.390  0.020  1.390
 USP  C6  O    single    1.359  0.020  1.359
 USP  C1  N    single    1.389  0.020  1.389
 USP  O   C7   single    1.425  0.020  1.425
 USP  N   C7   single    1.435  0.020  1.435
 USP  N   C    single    1.439  0.020  1.439
 USP  C7  O1   single    1.383  0.020  1.383
 USP  C5  H1   single    0.930  0.020  1.080
 USP  N1  H2   single    0.890  0.020  1.040
 USP  N1  H3   single    0.890  0.020  1.040
 USP  C7  H4   single    0.970  0.020  1.090
 USP  C3  H5   single    0.930  0.020  1.080
 USP  C2  H6   single    0.930  0.020  1.080
 USP  C   H7   single    0.970  0.020  1.090
 USP  C   H8   single    0.970  0.020  1.090
 USP  C   H9   single    0.970  0.020  1.090
 USP  O1  H10  single    0.850  0.020  0.980

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
 USP  C3   C4  N1  120.98  3.000
 USP  C3   C4  C5  119.35  3.000
 USP  N1   C4  C5  119.58  3.000
 USP  H1   C5  C6  121.37  3.000
 USP  H1   C5  C4  120.97  3.000
 USP  C6   C5  C4  117.66  3.000
 USP  O    C6  C1  109.57  3.000
 USP  O    C6  C5  127.22  3.000
 USP  C1   C6  C5  123.21  3.000
 USP  H3   N1  H2  109.94  3.000
 USP  H3   N1  C4  113.88  3.000
 USP  H2   N1  C4  114.22  3.000
 USP  H4   C7  O1  110.96  3.000
 USP  H4   C7  N   112.62  3.000
 USP  O1   C7  N   110.48  3.000
 USP  H4   C7  O   107.80  3.000
 USP  O1   C7  O   110.77  3.000
 USP  N    C7  O   103.97  3.000
 USP  H5   C3  C2  118.91  3.000
 USP  H5   C3  C4  119.30  3.000
 USP  C2   C3  C4  121.79  3.000
 USP  H6   C2  C1  121.67  3.000
 USP  H6   C2  C3  120.01  3.000
 USP  C1   C2  C3  118.32  3.000
 USP  N    C1  C2  133.29  3.000
 USP  N    C1  C6  107.02  3.000
 USP  C2   C1  C6  119.66  3.000
 USP  C7   O   C6  107.46  3.000
 USP  C    N   C1  122.18  3.000
 USP  C    N   C7  120.26  3.000
 USP  C1   N   C7  107.01  3.000
 USP  H9   C   H8  108.23  3.000
 USP  H9   C   H7  107.38  3.000
 USP  H8   C   H7  108.45  3.000
 USP  H9   C   N   109.40  3.000
 USP  H8   C   N   113.51  3.000
 USP  H7   C   N   109.68  3.000
 USP  H10  O1  C7  109.77  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
 USP  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 USP  CONST_02  C1  C6  C5  C4    0.00   0.0  0
 USP  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 USP  CONST_04  C2  C1  C6  C5    0.00   0.0  0
 USP  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 USP  CONST_06  C3  C2  C1  C6    0.00   0.0  0
 USP  CONST_07  N1  C4  C5  C6  180.00   0.0  0
 USP  CONST_08  C2  C3  C4  N1  180.00   0.0  0
 USP  CONST_09  H6  C2  C3  C4  180.00   0.0  0
 USP  CONST_10  H5  C3  C4  C5  180.00   0.0  0
 USP  CONST_11  H1  C5  C4  C3  180.00   0.0  0
 USP  Var_01    C7  N   C1  C6   15.15  30.0  1
 USP  Var_02    C1  C6  O   C7  -12.18  30.0  1
 USP  Var_03    H7  C   N   C7  -44.76  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 USP  chir_01  C7  O  N  O1  positiv

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
 USP  plan-1  C4  0.020
 USP  plan-1  C5  0.020
 USP  plan-1  C6  0.020
 USP  plan-1  N1  0.020
 USP  plan-1  C3  0.020
 USP  plan-1  C2  0.020
 USP  plan-1  C1  0.020
 USP  plan-1  O   0.020
 USP  plan-1  N   0.020
 USP  plan-1  H1  0.020
 USP  plan-1  H5  0.020
 USP  plan-1  H6  0.020
 USP  plan-2  C4  0.020
 USP  plan-2  N1  0.020
 USP  plan-2  H2  0.020
 USP  plan-2  H3  0.020

