# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:51:12 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-(1,2-oxazol-3-yl)-2-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1ccccc1)Nc2ccon2
#
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
 H3V  H3V  N-(1,2-oxazol-3-yl)-2-phenylacetamide  ligand  25  15  .  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_H3V
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
 H3V  N1   N  NH1   0  -0.727  -1.4561  -0.8239  -0.0056
 H3V  C4   C  CR15  0  -0.481  -2.9567   1.2229  -0.0089
 H3V  C5   C  CR15  0   0.107  -4.3069   1.2408  -0.0139
 H3V  C6   C  CR6   0   0.153   2.2582  -0.5836   0.0094
 H3V  C7   C  CR16  0  -0.299   2.8824  -0.2602   1.2102
 H3V  C8   C  CR16  0  -0.243   4.1199   0.3692   1.2190
 H3V  C10  C  CR16  0  -0.242   4.1344   0.3648  -1.1812
 H3V  C1   C  CH2   0  -0.704   0.9127  -1.2430   0.0022
 H3V  C2   C  C     0   0.563  -0.2235  -0.2383  -0.0004
 H3V  C3   C  CR5   0   0.503  -2.6673  -0.1696  -0.0095
 H3V  O1   O  O     0  -0.315  -4.7904   0.0031  -0.0170
 H3V  N2   N  N     0  -0.217  -3.7589  -0.8869  -0.0142
 H3V  O2   O  O     0  -0.440  -0.0609   0.9620   0.0017
 H3V  C9   C  CR16  0  -0.268   4.7492   0.6856   0.0220
 H3V  C11  C  CR16  0  -0.300   2.8968  -0.2643  -1.1851
 H3V  H1   H  HNH1  0   0.423  -1.5034  -1.8331  -0.0061
 H3V  H2   H  HCR5  0   0.295  -2.2837   2.0585  -0.0058
 H3V  H3   H  HCR5  0   0.311  -5.0244   2.0463  -0.0156
 H3V  H4   H  HCR6  0   0.251   2.4000  -0.5046   2.1492
 H3V  H5   H  HCR6  0   0.256   4.5934   0.6103   2.1620
 H3V  H6   H  HCR6  0   0.256   4.6194   0.6019  -2.1194
 H3V  H7   H  HCH2  0   0.306   0.8013  -1.8902  -0.8729
 H3V  H8   H  HCH2  0   0.305   0.7936  -1.8950   0.8728
 H3V  H9   H  HCR6  0   0.255   5.7141   1.1759   0.0270
 H3V  H10  H  HCR6  0   0.251   2.4258  -0.5124  -2.1289

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
 H3V  C4   C5   aromatic  1.350  0.020  1.350
 H3V  C4   C3   aromatic  1.422  0.020  1.422
 H3V  C5   O1   aromatic  1.329  0.020  1.329
 H3V  C10  C11  aromatic  1.388  0.020  1.388
 H3V  C10  C9   aromatic  1.389  0.020  1.389
 H3V  C11  C6   aromatic  1.392  0.020  1.392
 H3V  O2   C2   double    1.211  0.020  1.211
 H3V  C3   N1   single    1.377  0.020  1.377
 H3V  C3   N2   aromatic  1.306  0.020  1.306
 H3V  C9   C8   aromatic  1.389  0.020  1.389
 H3V  O1   N2   aromatic  1.362  0.020  1.362
 H3V  C2   N1   single    1.365  0.020  1.365
 H3V  C2   C1   single    1.517  0.020  1.517
 H3V  C6   C1   single    1.498  0.020  1.498
 H3V  C6   C7   aromatic  1.392  0.020  1.392
 H3V  C8   C7   aromatic  1.388  0.020  1.388
 H3V  N1   H1   single    0.860  0.020  1.020
 H3V  C4   H2   single    0.930  0.020  1.080
 H3V  C5   H3   single    0.930  0.020  1.080
 H3V  C7   H4   single    0.930  0.020  1.080
 H3V  C8   H5   single    0.930  0.020  1.080
 H3V  C10  H6   single    0.930  0.020  1.080
 H3V  C1   H7   single    0.970  0.020  1.090
 H3V  C1   H8   single    0.970  0.020  1.090
 H3V  C9   H9   single    0.930  0.020  1.080
 H3V  C11  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
 H3V  H1   N1   C3   115.69  3.000
 H3V  H1   N1   C2   118.09  3.000
 H3V  C3   N1   C2   126.21  3.000
 H3V  H2   C4   C3   129.41  3.000
 H3V  H2   C4   C5   128.09  3.000
 H3V  C3   C4   C5   102.50  3.000
 H3V  H3   C5   O1   116.97  3.000
 H3V  H3   C5   C4   132.45  3.000
 H3V  O1   C5   C4   110.58  3.000
 H3V  C11  C6   C1   120.59  3.000
 H3V  C1   C6   C7   120.61  3.000
 H3V  C11  C6   C7   118.79  3.000
 H3V  H4   C7   C8   119.58  3.000
 H3V  H4   C7   C6   119.71  3.000
 H3V  C8   C7   C6   120.71  3.000
 H3V  H5   C8   C9   120.13  3.000
 H3V  H5   C8   C7   119.76  3.000
 H3V  C9   C8   C7   120.11  3.000
 H3V  H6   C10  C11  119.76  3.000
 H3V  H6   C10  C9   120.13  3.000
 H3V  C11  C10  C9   120.11  3.000
 H3V  H8   C1   H7   105.83  3.000
 H3V  H8   C1   C2   108.33  3.000
 H3V  H7   C1   C2   108.31  3.000
 H3V  H8   C1   C6   110.86  3.000
 H3V  H7   C1   C6   110.83  3.000
 H3V  C2   C1   C6   112.41  3.000
 H3V  O2   C2   C1   123.77  3.000
 H3V  C1   C2   N1   113.10  3.000
 H3V  O2   C2   N1   123.13  3.000
 H3V  N2   C3   C4   111.56  3.000
 H3V  N2   C3   N1   118.32  3.000
 H3V  C4   C3   N1   130.12  3.000
 H3V  N2   O1   C5   109.44  3.000
 H3V  O1   N2   C3   105.91  3.000
 H3V  H9   C9   C10  120.22  3.000
 H3V  H9   C9   C8   120.21  3.000
 H3V  C10  C9   C8   119.57  3.000
 H3V  H10  C11  C10  119.58  3.000
 H3V  H10  C11  C6   119.71  3.000
 H3V  C10  C11  C6   120.71  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
 H3V  CONST_01  N2   O1   C5   C4      0.00   0.0  0
 H3V  CONST_02  O1   N2   C3   C4      0.00   0.0  0
 H3V  CONST_03  N2   C3   C4   C5      0.00   0.0  0
 H3V  CONST_04  C3   N2   O1   C5      0.00   0.0  0
 H3V  CONST_05  C9   C10  C11  C6      0.00   0.0  0
 H3V  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 H3V  CONST_07  C10  C11  C6   C7      0.00   0.0  0
 H3V  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 H3V  CONST_09  C11  C10  C9   C8      0.00   0.0  0
 H3V  CONST_10  C11  C6   C7   C8      0.00   0.0  0
 H3V  CONST_11  O1   C5   C4   C3      0.00   0.0  0
 H3V  CONST_12  C5   C4   C3   N1    180.00   0.0  0
 H3V  CONST_13  O1   N2   C3   N1    180.00   0.0  0
 H3V  CONST_14  C1   C6   C7   C8    180.00   0.0  0
 H3V  CONST_15  C1   C6   C11  C10   180.00   0.0  0
 H3V  CONST_16  H6   C10  C11  C6    180.00   0.0  0
 H3V  CONST_17  H5   C8   C7   C6    180.00   0.0  0
 H3V  CONST_18  H10  C11  C6   C7    180.00   0.0  0
 H3V  CONST_19  H9   C9   C8   C7    180.00   0.0  0
 H3V  CONST_20  H3   C5   C4   C3    180.00   0.0  0
 H3V  CONST_21  H2   C4   C5   O1    180.00   0.0  0
 H3V  CONST_22  H4   C7   C8   C9    180.00   0.0  0
 H3V  CONST_23  C2   N1   C3   C4      0.00   0.0  0
 H3V  CONST_24  N2   C3   N1   C2    180.00   0.0  0
 H3V  CONST_25  H1   N1   C3   C4    180.00   0.0  0
 H3V  CONST_26  C3   N1   C2   C1    180.00   0.0  0
 H3V  CONST_27  O2   C2   N1   C3      0.00   0.0  0
 H3V  Var_01    C2   C1   C6   C7     89.24  30.0  2
 H3V  Var_02    C6   C1   C2   N1   -179.94  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
 H3V  plan-1  N1   0.020
 H3V  plan-1  C4   0.020
 H3V  plan-1  C5   0.020
 H3V  plan-1  C3   0.020
 H3V  plan-1  O1   0.020
 H3V  plan-1  N2   0.020
 H3V  plan-1  H2   0.020
 H3V  plan-1  H3   0.020
 H3V  plan-2  C6   0.020
 H3V  plan-2  C7   0.020
 H3V  plan-2  C8   0.020
 H3V  plan-2  C10  0.020
 H3V  plan-2  C1   0.020
 H3V  plan-2  C9   0.020
 H3V  plan-2  C11  0.020
 H3V  plan-2  H4   0.020
 H3V  plan-2  H5   0.020
 H3V  plan-2  H6   0.020
 H3V  plan-2  H9   0.020
 H3V  plan-2  H10  0.020
 H3V  plan-3  N1   0.020
 H3V  plan-3  C1   0.020
 H3V  plan-3  C2   0.020
 H3V  plan-3  C3   0.020
 H3V  plan-3  O2   0.020
 H3V  plan-3  H1   0.020

