# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:56:12 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-methyl-4-phenyl-1,2-oxazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1noc(N)c1c2ccccc2
#
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
 1XA  1XA  3-methyl-4-phenyl-1,2-oxazol-5-amine  ligand  23  13  .  2022-07-22  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_1XA
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
 1XA  CAI  C  CR16  0  -0.317  -1.5247  -0.8897   0.7831
 1XA  CAJ  C  CR16  0  -0.236  -2.9115  -0.8789   0.7450
 1XA  CAK  C  CR16  0  -0.271  -3.5841   0.0385  -0.0517
 1XA  CAL  C  CR16  0  -0.236  -2.8561   0.9393  -0.8178
 1XA  CAM  C  CR16  0  -0.341  -1.4692   0.9172  -0.7924
 1XA  CAH  C  CR6   0   0.089  -0.7793   0.0065   0.0131
 1XA  CAD  C  CR5   0  -0.216   0.6832  -0.0076   0.0423
 1XA  CAE  C  CR5   0   0.252   1.5713  -1.1133  -0.0452
 1XA  CAG  C  CH3   0  -0.750   1.2227  -2.5536  -0.1749
 1XA  NAA  N  N     0  -0.211   2.8187  -0.7424  -0.0281
 1XA  OAB  O  O     0  -0.358   2.7980   0.6380   0.0908
 1XA  CAC  C  CR5   0   0.577   1.5405   1.0631   0.1274
 1XA  NAF  N  NH2   0  -0.847   1.3401   2.3822   0.3150
 1XA  H1   H  HCR6  0   0.247  -1.0174  -1.5950   1.4297
 1XA  H2   H  HCR6  0   0.257  -3.4687  -1.5845   1.3478
 1XA  H3   H  HCR6  0   0.257  -4.6659   0.0501  -0.0767
 1XA  H4   H  HCR6  0   0.258  -3.3685   1.6546  -1.4481
 1XA  H5   H  HCR6  0   0.251  -0.9186   1.6017  -1.4274
 1XA  H6   H  HCH3  0   0.256   0.4371  -2.6963  -0.9163
 1XA  H7   H  HCH3  0   0.263   2.0924  -3.1359  -0.4738
 1XA  H8   H  HCH3  0   0.260   0.8576  -2.9576   0.7697
 1XA  H9   H  HNH2  0   0.407   0.4064   2.7305   0.1747
 1XA  H10  H  HNH2  0   0.409   2.0655   3.0186   0.0243

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
 1XA  CAG  CAE  single    1.488  0.020  1.488
 1XA  NAA  CAE  aromatic  1.301  0.020  1.301
 1XA  NAA  OAB  aromatic  1.386  0.020  1.386
 1XA  CAE  CAD  aromatic  1.421  0.020  1.421
 1XA  CAM  CAL  aromatic  1.387  0.020  1.387
 1XA  CAM  CAH  aromatic  1.398  0.020  1.398
 1XA  OAB  CAC  aromatic  1.328  0.020  1.328
 1XA  CAD  CAC  aromatic  1.374  0.020  1.374
 1XA  CAD  CAH  single    1.463  0.020  1.463
 1XA  CAL  CAK  aromatic  1.389  0.020  1.389
 1XA  CAC  NAF  single    1.347  0.020  1.347
 1XA  CAH  CAI  aromatic  1.397  0.020  1.397
 1XA  CAK  CAJ  aromatic  1.389  0.020  1.389
 1XA  CAI  CAJ  aromatic  1.387  0.020  1.387
 1XA  CAI  H1   single    0.930  0.020  1.080
 1XA  CAJ  H2   single    0.930  0.020  1.080
 1XA  CAK  H3   single    0.930  0.020  1.080
 1XA  CAL  H4   single    0.930  0.020  1.080
 1XA  CAM  H5   single    0.930  0.020  1.080
 1XA  CAG  H6   single    0.970  0.020  1.090
 1XA  CAG  H7   single    0.970  0.020  1.090
 1XA  CAG  H8   single    0.970  0.020  1.090
 1XA  NAF  H9   single    0.890  0.020  1.040
 1XA  NAF  H10  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
 1XA  H1   CAI  CAH  119.80  3.000
 1XA  H1   CAI  CAJ  119.32  3.000
 1XA  CAH  CAI  CAJ  120.88  3.000
 1XA  H2   CAJ  CAK  120.05  3.000
 1XA  H2   CAJ  CAI  119.62  3.000
 1XA  CAK  CAJ  CAI  120.33  3.000
 1XA  H3   CAK  CAL  120.29  3.000
 1XA  H3   CAK  CAJ  120.30  3.000
 1XA  CAL  CAK  CAJ  119.41  3.000
 1XA  H4   CAL  CAM  119.64  3.000
 1XA  H4   CAL  CAK  120.12  3.000
 1XA  CAM  CAL  CAK  120.24  3.000
 1XA  H5   CAM  CAH  119.89  3.000
 1XA  H5   CAM  CAL  119.14  3.000
 1XA  CAH  CAM  CAL  120.95  3.000
 1XA  CAD  CAH  CAM  120.74  3.000
 1XA  CAD  CAH  CAI  121.08  3.000
 1XA  CAM  CAH  CAI  118.18  3.000
 1XA  CAC  CAD  CAE  102.72  3.000
 1XA  CAC  CAD  CAH  128.13  3.000
 1XA  CAE  CAD  CAH  129.14  3.000
 1XA  NAA  CAE  CAG  120.11  3.000
 1XA  NAA  CAE  CAD  112.12  3.000
 1XA  CAG  CAE  CAD  127.76  3.000
 1XA  H8   CAG  H7   107.89  3.000
 1XA  H8   CAG  H6   107.43  3.000
 1XA  H7   CAG  H6   108.61  3.000
 1XA  H8   CAG  CAE  111.21  3.000
 1XA  H7   CAG  CAE  110.77  3.000
 1XA  H6   CAG  CAE  110.80  3.000
 1XA  OAB  NAA  CAE  105.70  3.000
 1XA  CAC  OAB  NAA  109.60  3.000
 1XA  NAF  CAC  OAB  117.26  3.000
 1XA  NAF  CAC  CAD  132.74  3.000
 1XA  OAB  CAC  CAD  109.85  3.000
 1XA  H10  NAF  H9   114.14  3.000
 1XA  H10  NAF  CAC  118.10  3.000
 1XA  H9   NAF  CAC  117.22  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
 1XA  CONST_01  CAL  CAM  CAH  CAI    0.00   0.0  0
 1XA  CONST_04  CAL  CAK  CAJ  CAI    0.00   0.0  0
 1XA  CONST_05  CAM  CAL  CAK  CAJ    0.00   0.0  0
 1XA  CONST_06  CAM  CAH  CAI  CAJ    0.00   0.0  0
 1XA  CONST_07  CAD  CAH  CAI  CAJ  180.00   0.0  0
 1XA  CONST_08  CAH  CAM  CAL  CAK    0.00   0.0  0
 1XA  CONST_09  CAH  CAI  CAJ  CAK    0.00   0.0  0
 1XA  CONST_10  CAD  CAH  CAM  CAL  180.00   0.0  0
 1XA  CONST_13  NAA  CAE  CAD  CAH  180.00   0.0  0
 1XA  CONST_14  OAB  CAC  CAD  CAH  180.00   0.0  0
 1XA  CONST_15  OAB  NAA  CAE  CAD    0.00   0.0  0
 1XA  CONST_16  NAA  OAB  CAC  CAD    0.00   0.0  0
 1XA  CONST_17  CAC  OAB  NAA  CAE    0.00   0.0  0
 1XA  CONST_18  OAB  CAC  CAD  CAE    0.00   0.0  0
 1XA  CONST_19  CAC  CAD  CAE  NAA    0.00   0.0  0
 1XA  CONST_20  CAG  CAE  CAD  CAH    0.00   0.0  0
 1XA  CONST_21  NAF  CAC  CAD  CAH    0.00   0.0  0
 1XA  CONST_22  NAF  CAC  CAD  CAE  180.00   0.0  0
 1XA  CONST_23  OAB  NAA  CAE  CAG  180.00   0.0  0
 1XA  CONST_24  CAC  CAD  CAE  CAG  180.00   0.0  0
 1XA  CONST_25  NAF  CAC  OAB  NAA  180.00   0.0  0
 1XA  CONST_26  H5   CAM  CAH  CAI  180.00   0.0  0
 1XA  CONST_27  H3   CAK  CAJ  CAI  180.00   0.0  0
 1XA  CONST_28  H4   CAL  CAK  CAJ  180.00   0.0  0
 1XA  CONST_29  H1   CAI  CAJ  CAK  180.00   0.0  0
 1XA  CONST_30  H2   CAJ  CAK  CAL  180.00   0.0  0
 1XA  Var_01    H6   CAG  CAE  CAD   44.82  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
 1XA  plan-1  CAH  0.020
 1XA  plan-1  CAD  0.020
 1XA  plan-1  CAE  0.020
 1XA  plan-1  CAG  0.020
 1XA  plan-1  NAA  0.020
 1XA  plan-1  OAB  0.020
 1XA  plan-1  CAC  0.020
 1XA  plan-1  NAF  0.020
 1XA  plan-2  CAI  0.020
 1XA  plan-2  CAJ  0.020
 1XA  plan-2  CAK  0.020
 1XA  plan-2  CAL  0.020
 1XA  plan-2  CAM  0.020
 1XA  plan-2  CAH  0.020
 1XA  plan-2  CAD  0.020
 1XA  plan-2  H1   0.020
 1XA  plan-2  H2   0.020
 1XA  plan-2  H3   0.020
 1XA  plan-2  H4   0.020
 1XA  plan-2  H5   0.020
 1XA  plan-3  CAC  0.020
 1XA  plan-3  NAF  0.020
 1XA  plan-3  H9   0.020
 1XA  plan-3  H10  0.020

