# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:14:11 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-methoxy-1,2-benzoxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2onc(N)c12
#
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
 5WX  5WX  4-methoxy-1,2-benzoxazol-3-amine  ligand  20  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5WX
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
 5WX  CAA  C  CH3   0  -0.439   3.2146  -1.1398  -0.0086
 5WX  OAG  O  O2    0  -0.464   1.7967  -1.1764  -0.0235
 5WX  CAJ  C  CR6   0   0.380   1.1293  -0.0183  -0.0094
 5WX  CAL  C  CR56  0  -0.230  -0.2699  -0.0939  -0.0111
 5WX  CAI  C  CR5   0   0.420  -1.2473  -1.1463  -0.0247
 5WX  NAB  N  NH2   0  -0.844  -1.0055  -2.4791  -0.1039
 5WX  NAF  N  N     0  -0.220  -2.4537  -0.6525  -0.0108
 5WX  OAH  O  O     0  -0.379  -2.3335   0.7335  -0.0000
 5WX  CAK  C  CR56  0   0.427  -1.0377   1.0574   0.0049
 5WX  CAE  C  CR16  0  -0.362  -0.4936   2.3371   0.0228
 5WX  CAC  C  CR16  0  -0.238   0.8867   2.3910   0.0242
 5WX  CAD  C  CR16  0  -0.412   1.6989   1.2469   0.0089
 5WX  H1   H  HCH3  0   0.236   3.5939  -0.6513   0.8915
 5WX  H2   H  HCH3  0   0.265   3.5479  -2.1737  -0.0199
 5WX  H3   H  HCH3  0   0.236   3.6113  -0.6274  -0.8877
 5WX  H4   H  HNH2  0   0.397  -0.1196  -2.7960   0.2529
 5WX  H5   H  HNH2  0   0.392  -1.7736  -3.0852   0.1374
 5WX  H6   H  HCR6  0   0.275  -1.1058   3.2275   0.0360
 5WX  H7   H  HCR6  0   0.272   1.3726   3.3580   0.0386
 5WX  H8   H  HCR6  0   0.287   2.7719   1.3755   0.0111

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
 5WX  CAA  OAG  single    1.418  0.020  1.418
 5WX  OAG  CAJ  single    1.337  0.020  1.337
 5WX  NAB  CAI  single    1.357  0.020  1.357
 5WX  CAJ  CAD  aromatic  1.388  0.020  1.388
 5WX  CAJ  CAL  aromatic  1.401  0.020  1.401
 5WX  CAD  CAC  aromatic  1.403  0.020  1.403
 5WX  CAI  CAL  aromatic  1.436  0.020  1.436
 5WX  CAI  NAF  aromatic  1.304  0.020  1.304
 5WX  CAL  CAK  aromatic  1.384  0.020  1.384
 5WX  CAC  CAE  aromatic  1.381  0.020  1.381
 5WX  NAF  OAH  aromatic  1.391  0.020  1.391
 5WX  CAK  CAE  aromatic  1.391  0.020  1.391
 5WX  CAK  OAH  aromatic  1.336  0.020  1.336
 5WX  CAA  H1   single    0.970  0.020  1.090
 5WX  CAA  H2   single    0.970  0.020  1.090
 5WX  CAA  H3   single    0.970  0.020  1.090
 5WX  NAB  H4   single    0.890  0.020  1.040
 5WX  NAB  H5   single    0.890  0.020  1.040
 5WX  CAE  H6   single    0.930  0.020  1.080
 5WX  CAC  H7   single    0.930  0.020  1.080
 5WX  CAD  H8   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
 5WX  H3   CAA  H2   109.07  3.000
 5WX  H3   CAA  H1   109.10  3.000
 5WX  H2   CAA  H1   109.13  3.000
 5WX  H3   CAA  OAG  111.52  3.000
 5WX  H2   CAA  OAG  106.39  3.000
 5WX  H1   CAA  OAG  111.55  3.000
 5WX  CAJ  OAG  CAA  118.47  3.000
 5WX  CAD  CAJ  CAL  117.33  3.000
 5WX  CAL  CAJ  OAG  116.86  3.000
 5WX  CAD  CAJ  OAG  125.81  3.000
 5WX  CAK  CAL  CAI  103.43  3.000
 5WX  CAK  CAL  CAJ  120.60  3.000
 5WX  CAI  CAL  CAJ  135.97  3.000
 5WX  NAF  CAI  NAB  122.52  3.000
 5WX  NAF  CAI  CAL  110.62  3.000
 5WX  NAB  CAI  CAL  126.80  3.000
 5WX  H5   NAB  H4   113.37  3.000
 5WX  H5   NAB  CAI  116.16  3.000
 5WX  H4   NAB  CAI  116.45  3.000
 5WX  OAH  NAF  CAI  107.30  3.000
 5WX  CAK  OAH  NAF  108.99  3.000
 5WX  CAE  CAK  OAH  127.06  3.000
 5WX  OAH  CAK  CAL  109.66  3.000
 5WX  CAE  CAK  CAL  123.27  3.000
 5WX  H6   CAE  CAC  122.27  3.000
 5WX  H6   CAE  CAK  122.46  3.000
 5WX  CAC  CAE  CAK  115.27  3.000
 5WX  H7   CAC  CAD  117.96  3.000
 5WX  H7   CAC  CAE  118.91  3.000
 5WX  CAD  CAC  CAE  123.13  3.000
 5WX  H8   CAD  CAC  118.53  3.000
 5WX  H8   CAD  CAJ  121.07  3.000
 5WX  CAC  CAD  CAJ  120.40  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
 5WX  CONST_01  CAE  CAC  CAD  CAJ    0.00   0.0  0
 5WX  CONST_02  NAF  CAI  CAL  CAJ  180.00   0.0  0
 5WX  CONST_03  CAE  CAK  CAL  CAJ    0.00   0.0  0
 5WX  CONST_04  OAH  CAK  CAL  CAJ  180.00   0.0  0
 5WX  CONST_05  CAC  CAD  CAJ  CAL    0.00   0.0  0
 5WX  CONST_06  OAH  NAF  CAI  CAL    0.00   0.0  0
 5WX  CONST_07  CAC  CAE  CAK  CAL    0.00   0.0  0
 5WX  CONST_08  NAF  OAH  CAK  CAL    0.00   0.0  0
 5WX  CONST_09  CAD  CAJ  CAL  CAI  180.00   0.0  0
 5WX  CONST_10  CAE  CAK  CAL  CAI  180.00   0.0  0
 5WX  CONST_11  OAH  CAK  CAL  CAI    0.00   0.0  0
 5WX  CONST_12  CAK  OAH  NAF  CAI    0.00   0.0  0
 5WX  CONST_13  CAK  CAL  CAI  NAF    0.00   0.0  0
 5WX  CONST_14  CAE  CAK  OAH  NAF  180.00   0.0  0
 5WX  CONST_15  CAC  CAE  CAK  OAH  180.00   0.0  0
 5WX  CONST_16  CAD  CAJ  CAL  CAK    0.00   0.0  0
 5WX  CONST_17  CAD  CAC  CAE  CAK    0.00   0.0  0
 5WX  CONST_18  CAC  CAD  CAJ  OAG  180.00   0.0  0
 5WX  CONST_19  CAI  CAL  CAJ  OAG    0.00   0.0  0
 5WX  CONST_20  CAK  CAL  CAJ  OAG  180.00   0.0  0
 5WX  CONST_21  NAB  CAI  CAL  CAJ    0.00   0.0  0
 5WX  CONST_22  CAK  CAL  CAI  NAB  180.00   0.0  0
 5WX  CONST_23  OAH  NAF  CAI  NAB  180.00   0.0  0
 5WX  CONST_24  H7   CAC  CAD  CAJ  180.00   0.0  0
 5WX  CONST_25  H8   CAD  CAJ  CAL  180.00   0.0  0
 5WX  CONST_26  H6   CAE  CAK  CAL  180.00   0.0  0
 5WX  Var_01    CAD  CAJ  OAG  CAA    0.52  30.0  2
 5WX  Var_02    H1   CAA  OAG  CAJ   60.88  30.0  3

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
 5WX  plan-1  OAG  0.020
 5WX  plan-1  CAJ  0.020
 5WX  plan-1  CAL  0.020
 5WX  plan-1  CAI  0.020
 5WX  plan-1  NAB  0.020
 5WX  plan-1  NAF  0.020
 5WX  plan-1  OAH  0.020
 5WX  plan-1  CAK  0.020
 5WX  plan-1  CAE  0.020
 5WX  plan-1  CAC  0.020
 5WX  plan-1  CAD  0.020
 5WX  plan-1  H6   0.020
 5WX  plan-1  H7   0.020
 5WX  plan-1  H8   0.020
 5WX  plan-2  CAI  0.020
 5WX  plan-2  NAB  0.020
 5WX  plan-2  H4   0.020
 5WX  plan-2  H5   0.020

