# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:52:55 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: 1,2-oxazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccon1
#
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
 HOW  HOW  '1,2-oxazol-3-amine       '  ligand  10  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HOW
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
 HOW  C2   C  CR5   0   0.435   0.7315  -0.0103   0.0613
 HOW  C3   C  CR15  0  -0.495  -0.0927  -1.1751   0.0332
 HOW  N1   N  NH2   0  -0.843   2.0869   0.0208   0.2110
 HOW  C4   C  CR15  0   0.110  -1.3367  -0.6660  -0.0613
 HOW  O5   O  O     0  -0.334  -1.2979   0.6619  -0.0870
 HOW  N6   N  N     0  -0.239   0.0117   1.0800  -0.0156
 HOW  H9   H  HCR5  0   0.284   0.2090  -2.2077   0.0771
 HOW  H8   H  HNH2  0   0.393   2.5764  -0.7889  -0.1335
 HOW  H7   H  HNH2  0   0.386   2.5355   0.8816  -0.0609
 HOW  H10  H  HCR5  0   0.303  -2.3109  -1.1273  -0.1153

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
 HOW  O5  N6   aromatic  1.377  0.020  1.377
 HOW  O5  C4   aromatic  1.329  0.020  1.329
 HOW  N6  C2   aromatic  1.309  0.020  1.309
 HOW  C4  C3   aromatic  1.347  0.020  1.347
 HOW  C2  C3   aromatic  1.427  0.020  1.427
 HOW  C2  N1   single    1.364  0.020  1.364
 HOW  C3  H9   single    0.930  0.020  1.080
 HOW  N1  H8   single    0.890  0.020  1.040
 HOW  N1  H7   single    0.890  0.020  1.040
 HOW  C4  H10  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
 HOW  N6   C2  N1  122.27  3.000
 HOW  N1   C2  C3  126.49  3.000
 HOW  N6   C2  C3  111.17  3.000
 HOW  H9   C3  C4  128.61  3.000
 HOW  H9   C3  C2  128.32  3.000
 HOW  C4   C3  C2  103.07  3.000
 HOW  H7   N1  H8  112.21  3.000
 HOW  H7   N1  C2  115.60  3.000
 HOW  H8   N1  C2  115.29  3.000
 HOW  H10  C4  O5  116.91  3.000
 HOW  H10  C4  C3  132.48  3.000
 HOW  O5   C4  C3  110.61  3.000
 HOW  N6   O5  C4  109.28  3.000
 HOW  O5   N6  C2  105.86  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
 HOW  CONST_01  C4   O5  N6  C2    0.00  0.0  0
 HOW  CONST_02  O5   C4  C3  C2    0.00  0.0  0
 HOW  CONST_03  N6   O5  C4  C3    0.00  0.0  0
 HOW  CONST_04  O5   N6  C2  C3    0.00  0.0  0
 HOW  CONST_05  N6   C2  C3  C4    0.00  0.0  0
 HOW  CONST_06  O5   N6  C2  N1  180.00  0.0  0
 HOW  CONST_07  C4   C3  C2  N1  180.00  0.0  0
 HOW  CONST_08  H10  C4  C3  C2  180.00  0.0  0
 HOW  CONST_09  H9   C3  C4  O5  180.00  0.0  0

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
 HOW  plan-1  C2   0.020
 HOW  plan-1  C3   0.020
 HOW  plan-1  N1   0.020
 HOW  plan-1  C4   0.020
 HOW  plan-1  O5   0.020
 HOW  plan-1  N6   0.020
 HOW  plan-1  H9   0.020
 HOW  plan-1  H10  0.020
 HOW  plan-2  C2   0.020
 HOW  plan-2  N1   0.020
 HOW  plan-2  H8   0.020
 HOW  plan-2  H7   0.020

