# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:25:14 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (3-phenyl-1,2-oxazol-5-yl)methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1onc(c1)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
 EJW  EJW  (3-phenyl-1,2-oxazol-5-yl)methylazanium  ligand  24  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EJW
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
 EJW  C01  C  CR16  0  -0.256   4.1060  -0.3433   0.0576
 EJW  C02  C  CR16  0  -0.237   3.5549   0.9212   0.2298
 EJW  C03  C  CR16  0  -0.282   2.1817   1.0964   0.1900
 EJW  C04  C  CR6   0   0.063   1.3387   0.0041  -0.0235
 EJW  C05  C  CR16  0  -0.317   1.8979  -1.2607  -0.1952
 EJW  C06  C  CR16  0  -0.235   3.2737  -1.4332  -0.1546
 EJW  C07  C  CR5   0   0.272  -0.1156   0.1755  -0.0717
 EJW  C08  C  CR15  0  -0.498  -1.1070  -0.7980  -0.3801
 EJW  C09  C  CR5   0   0.438  -2.2637  -0.1100  -0.2963
 EJW  C12  C  CH2   0  -0.425  -3.6765  -0.5023  -0.5082
 EJW  N11  N  N     0  -0.164  -0.6736   1.3298   0.1758
 EJW  N13  N  NT3   1  -0.772  -4.3977  -0.6734   0.7815
 EJW  O10  O  O     0  -0.325  -2.0090   1.1593   0.0347
 EJW  H1   H  HCR6  0   0.265   5.1793  -0.4765   0.0878
 EJW  H2   H  HCR6  0   0.265   4.1986   1.7752   0.3942
 EJW  H3   H  HCR6  0   0.261   1.7650   2.0863   0.3222
 EJW  H4   H  HCR6  0   0.257   1.2645  -2.1228  -0.3601
 EJW  H5   H  HCR6  0   0.265   3.6930  -2.4214  -0.2898
 EJW  H6   H  HCR5  0   0.299  -0.9816  -1.8376  -0.6300
 EJW  H7   H  HCH2  0   0.340  -4.2200   0.2444  -1.0837
 EJW  H8   H  HCH2  0   0.338  -3.7235  -1.4520  -1.0325
 EJW  H9   H  HNT3  0   0.490  -5.3703  -0.9349   0.6159
 EJW  H10  H  HNT3  0   0.480  -3.9867  -1.4078   1.3579
 EJW  H11  H  HNT3  0   0.481  -4.4133   0.1813   1.3382

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
 EJW  C02  C01  aromatic  1.390  0.020  1.390
 EJW  C02  C03  aromatic  1.385  0.020  1.385
 EJW  C01  C06  aromatic  1.388  0.020  1.388
 EJW  C03  C04  aromatic  1.396  0.020  1.396
 EJW  C08  C09  aromatic  1.348  0.020  1.348
 EJW  C08  C07  aromatic  1.423  0.020  1.423
 EJW  C12  C09  single    1.481  0.020  1.481
 EJW  C12  N13  single    1.487  0.020  1.487
 EJW  C06  C05  aromatic  1.387  0.020  1.387
 EJW  C04  C05  aromatic  1.394  0.020  1.394
 EJW  C04  C07  single    1.465  0.020  1.465
 EJW  C09  O10  aromatic  1.336  0.020  1.336
 EJW  C07  N11  aromatic  1.306  0.020  1.306
 EJW  O10  N11  aromatic  1.354  0.020  1.354
 EJW  C01  H1   single    0.930  0.020  1.080
 EJW  C02  H2   single    0.930  0.020  1.080
 EJW  C03  H3   single    0.930  0.020  1.080
 EJW  C05  H4   single    0.930  0.020  1.080
 EJW  C06  H5   single    0.930  0.020  1.080
 EJW  C08  H6   single    0.930  0.020  1.080
 EJW  C12  H7   single    0.970  0.020  1.090
 EJW  C12  H8   single    0.970  0.020  1.090
 EJW  N13  H9   single    0.890  0.020  1.040
 EJW  N13  H10  single    0.890  0.020  1.040
 EJW  N13  H11  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
 EJW  H1   C01  C06  120.17  3.000
 EJW  H1   C01  C02  120.12  3.000
 EJW  C06  C01  C02  119.71  3.000
 EJW  H2   C02  C03  119.63  3.000
 EJW  H2   C02  C01  120.06  3.000
 EJW  C03  C02  C01  120.31  3.000
 EJW  H3   C03  C04  120.12  3.000
 EJW  H3   C03  C02  119.60  3.000
 EJW  C04  C03  C02  120.27  3.000
 EJW  C07  C04  C05  120.03  3.000
 EJW  C07  C04  C03  120.85  3.000
 EJW  C05  C04  C03  119.12  3.000
 EJW  H4   C05  C06  119.06  3.000
 EJW  H4   C05  C04  120.46  3.000
 EJW  C06  C05  C04  120.48  3.000
 EJW  H5   C06  C05  119.62  3.000
 EJW  H5   C06  C01  120.26  3.000
 EJW  C05  C06  C01  120.11  3.000
 EJW  N11  C07  C08  110.37  3.000
 EJW  N11  C07  C04  121.43  3.000
 EJW  C08  C07  C04  128.20  3.000
 EJW  H6   C08  C09  127.38  3.000
 EJW  H6   C08  C07  129.03  3.000
 EJW  C09  C08  C07  103.59  3.000
 EJW  O10  C09  C12  117.95  3.000
 EJW  O10  C09  C08  109.67  3.000
 EJW  C12  C09  C08  132.38  3.000
 EJW  H8   C12  H7   108.85  3.000
 EJW  H8   C12  N13  107.28  3.000
 EJW  H7   C12  N13  107.18  3.000
 EJW  H8   C12  C09  110.00  3.000
 EJW  H7   C12  C09  111.73  3.000
 EJW  N13  C12  C09  111.65  3.000
 EJW  O10  N11  C07  106.89  3.000
 EJW  H11  N13  H10  107.52  3.000
 EJW  H11  N13  H9   106.77  3.000
 EJW  H10  N13  H9   106.93  3.000
 EJW  H11  N13  C12  112.59  3.000
 EJW  H10  N13  C12  112.17  3.000
 EJW  H9   N13  C12  110.54  3.000
 EJW  N11  O10  C09  109.48  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
 EJW  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 EJW  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 EJW  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 EJW  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 EJW  CONST_05  C07  C04  C03  C02  180.00   0.0  0
 EJW  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 EJW  CONST_07  C06  C05  C04  C03    0.00   0.0  0
 EJW  CONST_08  C08  C07  C04  C03  180.00   0.0  0
 EJW  CONST_09  N11  C07  C04  C03    0.00   0.0  0
 EJW  CONST_10  C09  C08  C07  C04  180.00   0.0  0
 EJW  CONST_11  O10  N11  C07  C04  180.00   0.0  0
 EJW  CONST_12  C08  C07  C04  C05    0.00   0.0  0
 EJW  CONST_13  N11  C07  C04  C05  180.00   0.0  0
 EJW  CONST_14  C07  C04  C05  C06  180.00   0.0  0
 EJW  CONST_15  O10  C09  C08  C07    0.00   0.0  0
 EJW  CONST_16  C09  O10  N11  C07    0.00   0.0  0
 EJW  CONST_17  N11  O10  C09  C08    0.00   0.0  0
 EJW  CONST_18  O10  N11  C07  C08    0.00   0.0  0
 EJW  CONST_19  N11  C07  C08  C09    0.00   0.0  0
 EJW  CONST_20  C12  C09  C08  C07  180.00   0.0  0
 EJW  CONST_21  N11  O10  C09  C12  180.00   0.0  0
 EJW  CONST_22  H3   C03  C02  C01  180.00   0.0  0
 EJW  CONST_23  H4   C05  C06  C01  180.00   0.0  0
 EJW  CONST_24  H5   C06  C01  C02  180.00   0.0  0
 EJW  CONST_25  H1   C01  C02  C03  180.00   0.0  0
 EJW  CONST_26  H2   C02  C03  C04  180.00   0.0  0
 EJW  CONST_27  H6   C08  C07  C04    0.00   0.0  0
 EJW  Var_01    N13  C12  C09  C08  103.68  30.0  2
 EJW  Var_02    H9   N13  C12  C09  179.48  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
 EJW  plan-1  C04  0.020
 EJW  plan-1  C07  0.020
 EJW  plan-1  C08  0.020
 EJW  plan-1  C09  0.020
 EJW  plan-1  C12  0.020
 EJW  plan-1  N11  0.020
 EJW  plan-1  O10  0.020
 EJW  plan-1  H6   0.020
 EJW  plan-2  C01  0.020
 EJW  plan-2  C02  0.020
 EJW  plan-2  C03  0.020
 EJW  plan-2  C04  0.020
 EJW  plan-2  C05  0.020
 EJW  plan-2  C06  0.020
 EJW  plan-2  C07  0.020
 EJW  plan-2  H1   0.020
 EJW  plan-2  H2   0.020
 EJW  plan-2  H3   0.020
 EJW  plan-2  H4   0.020
 EJW  plan-2  H5   0.020

