# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:28:46 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C(=O)Nc1ccon1)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
 H2D  H2D  (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide  ligand  31  17  .  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_H2D
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
 H2D  N1   N  N     0  -0.215  -3.5879   0.2848   1.4314
 H2D  C4   C  C     0   0.582  -0.4077   0.1491  -0.2313
 H2D  C5   C  CH1   0  -0.497   0.8438   0.9762   0.0170
 H2D  C6   C  CR6   0   0.165   2.0580   0.0806   0.0709
 H2D  C7   C  CH2   0  -0.414   0.9243   2.0764  -1.0547
 H2D  C8   C  CH3   0  -0.661   2.0951   3.0212  -0.8329
 H2D  C10  C  CR16  0  -0.243   3.7436  -1.2824  -0.9947
 H2D  C13  C  CR16  0  -0.304   2.6237  -0.2299   1.3043
 H2D  O1   O  O     0  -0.314  -4.7252  -0.4117   1.1585
 H2D  C1   C  CR15  0   0.106  -4.5183  -1.2053   0.1127
 H2D  C2   C  CR15  0  -0.479  -3.2541  -1.0703  -0.3422
 H2D  C3   C  CR5   0   0.503  -2.7104  -0.1007   0.5446
 H2D  N2   N  NH1   0  -0.724  -1.4508   0.4568   0.5896
 H2D  O2   O  O     0  -0.444  -0.4800  -0.6872  -1.1072
 H2D  C9   C  CR16  0  -0.299   2.6309  -0.4576  -1.0799
 H2D  C11  C  CR16  0  -0.269   4.2997  -1.5871   0.2416
 H2D  C12  C  CR16  0  -0.242   3.7362  -1.0569   1.3934
 H2D  H1   H  HCH1  0   0.278   0.7554   1.4723   0.9884
 H2D  H2   H  HCH2  0   0.237   0.9843   1.6250  -2.0472
 H2D  H3   H  HCH2  0   0.246  -0.0083   2.6466  -1.0350
 H2D  H4   H  HCH3  0   0.237   2.1094   3.7996  -1.5955
 H2D  H5   H  HCH3  0   0.225   2.0287   3.5094   0.1406
 H2D  H6   H  HCH3  0   0.228   3.0506   2.4979  -0.8763
 H2D  H7   H  HCR6  0   0.255   4.1799  -1.6870  -1.8990
 H2D  H8   H  HCR6  0   0.253   2.1910   0.1845   2.2077
 H2D  H9   H  HCR5  0   0.311  -5.3474  -1.8159  -0.2093
 H2D  H10  H  HCR5  0   0.295  -2.7906  -1.5747  -1.1680
 H2D  H11  H  HNH1  0   0.423  -1.3076   1.1555   1.3046
 H2D  H12  H  HCR6  0   0.250   2.2239  -0.2255  -2.0554
 H2D  H13  H  HCR6  0   0.255   5.1689  -2.2289   0.3047
 H2D  H14  H  HCR6  0   0.255   4.1627  -1.2814   2.3626

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
 H2D  C2   C1   aromatic  1.350  0.020  1.350
 H2D  C2   C3   aromatic  1.422  0.020  1.422
 H2D  C1   O1   aromatic  1.329  0.020  1.329
 H2D  O2   C4   double    1.213  0.020  1.213
 H2D  C7   C8   single    1.521  0.020  1.521
 H2D  C7   C5   single    1.538  0.020  1.538
 H2D  C4   N2   single    1.363  0.020  1.363
 H2D  C4   C5   single    1.521  0.020  1.521
 H2D  C3   N2   single    1.378  0.020  1.378
 H2D  C3   N1   aromatic  1.306  0.020  1.306
 H2D  O1   N1   aromatic  1.361  0.020  1.361
 H2D  C5   C6   single    1.510  0.020  1.510
 H2D  C6   C13  aromatic  1.392  0.020  1.392
 H2D  C6   C9   aromatic  1.394  0.020  1.394
 H2D  C13  C12  aromatic  1.389  0.020  1.389
 H2D  C12  C11  aromatic  1.387  0.020  1.387
 H2D  C9   C10  aromatic  1.388  0.020  1.388
 H2D  C11  C10  aromatic  1.389  0.020  1.389
 H2D  C5   H1   single    0.970  0.020  1.090
 H2D  C7   H2   single    0.970  0.020  1.090
 H2D  C7   H3   single    0.970  0.020  1.090
 H2D  C8   H4   single    0.970  0.020  1.090
 H2D  C8   H5   single    0.970  0.020  1.090
 H2D  C8   H6   single    0.970  0.020  1.090
 H2D  C10  H7   single    0.930  0.020  1.080
 H2D  C13  H8   single    0.930  0.020  1.080
 H2D  C1   H9   single    0.930  0.020  1.080
 H2D  C2   H10  single    0.930  0.020  1.080
 H2D  N2   H11  single    0.860  0.020  1.020
 H2D  C9   H12  single    0.930  0.020  1.080
 H2D  C11  H13  single    0.930  0.020  1.080
 H2D  C12  H14  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
 H2D  C3   N1   O1   105.92  3.000
 H2D  O2   C4   N2   123.02  3.000
 H2D  N2   C4   C5   114.14  3.000
 H2D  O2   C4   C5   122.81  3.000
 H2D  H1   C5   C7   107.37  3.000
 H2D  H1   C5   C6   107.59  3.000
 H2D  C7   C5   C6   114.03  3.000
 H2D  H1   C5   C4   108.96  3.000
 H2D  C6   C5   C4   110.19  3.000
 H2D  C7   C5   C4   108.57  3.000
 H2D  C9   C6   C13  118.58  3.000
 H2D  C9   C6   C5   122.02  3.000
 H2D  C13  C6   C5   119.39  3.000
 H2D  H3   C7   H2   106.19  3.000
 H2D  H3   C7   C8   109.27  3.000
 H2D  H2   C7   C8   110.31  3.000
 H2D  H3   C7   C5   108.42  3.000
 H2D  H2   C7   C5   109.91  3.000
 H2D  C8   C7   C5   112.53  3.000
 H2D  H6   C8   H5   107.67  3.000
 H2D  H6   C8   H4   107.67  3.000
 H2D  H5   C8   H4   107.79  3.000
 H2D  H6   C8   C7   111.77  3.000
 H2D  H5   C8   C7   111.18  3.000
 H2D  H4   C8   C7   110.60  3.000
 H2D  H7   C10  C11  120.01  3.000
 H2D  H7   C10  C9   119.60  3.000
 H2D  C11  C10  C9   120.39  3.000
 H2D  H8   C13  C12  119.59  3.000
 H2D  H8   C13  C6   119.40  3.000
 H2D  C12  C13  C6   121.00  3.000
 H2D  C1   O1   N1   109.47  3.000
 H2D  H9   C1   C2   132.50  3.000
 H2D  H9   C1   O1   116.95  3.000
 H2D  C2   C1   O1   110.55  3.000
 H2D  H10  C2   C3   129.45  3.000
 H2D  H10  C2   C1   128.07  3.000
 H2D  C3   C2   C1   102.48  3.000
 H2D  N2   C3   C2   130.21  3.000
 H2D  N2   C3   N1   118.20  3.000
 H2D  C2   C3   N1   111.59  3.000
 H2D  H11  N2   C3   115.63  3.000
 H2D  H11  N2   C4   118.31  3.000
 H2D  C3   N2   C4   126.06  3.000
 H2D  H12  C9   C10  118.97  3.000
 H2D  H12  C9   C6   120.46  3.000
 H2D  C10  C9   C6   120.56  3.000
 H2D  H13  C11  C12  120.29  3.000
 H2D  H13  C11  C10  120.22  3.000
 H2D  C12  C11  C10  119.49  3.000
 H2D  H14  C12  C11  120.26  3.000
 H2D  H14  C12  C13  119.77  3.000
 H2D  C11  C12  C13  119.97  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
 H2D  CONST_01  C1   C2   C3   N1      0.00   0.0  0
 H2D  CONST_02  C2   C1   O1   N1      0.00   0.0  0
 H2D  CONST_03  C11  C12  C13  C6      0.00   0.0  0
 H2D  CONST_04  C11  C10  C9   C6      0.00   0.0  0
 H2D  CONST_05  C13  C6   C9   C10     0.00   0.0  0
 H2D  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 H2D  CONST_07  C3   C2   C1   O1      0.00   0.0  0
 H2D  CONST_08  C2   C3   N1   O1      0.00   0.0  0
 H2D  CONST_09  C3   N1   O1   C1      0.00   0.0  0
 H2D  CONST_10  C12  C13  C6   C9      0.00   0.0  0
 H2D  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 H2D  CONST_12  C12  C13  C6   C5    180.00   0.0  0
 H2D  CONST_13  C10  C9   C6   C5    180.00   0.0  0
 H2D  CONST_14  N2   C3   N1   O1    180.00   0.0  0
 H2D  CONST_15  N2   C3   C2   C1    180.00   0.0  0
 H2D  CONST_16  H10  C2   C3   N1    180.00   0.0  0
 H2D  CONST_17  H9   C1   O1   N1    180.00   0.0  0
 H2D  CONST_18  H14  C12  C13  C6    180.00   0.0  0
 H2D  CONST_19  H7   C10  C9   C6    180.00   0.0  0
 H2D  CONST_20  H12  C9   C6   C13   180.00   0.0  0
 H2D  CONST_21  H13  C11  C12  C13   180.00   0.0  0
 H2D  CONST_22  H8   C13  C6   C9    180.00   0.0  0
 H2D  CONST_23  C4   N2   C3   N1    180.00   0.0  0
 H2D  CONST_24  C2   C3   N2   C4      0.00   0.0  0
 H2D  CONST_25  H11  N2   C3   N1      0.00   0.0  0
 H2D  CONST_26  C3   N2   C4   C5    180.00   0.0  0
 H2D  CONST_27  O2   C4   N2   C3      0.00   0.0  0
 H2D  Var_01    H4   C8   C7   C5   -178.74  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H2D  chir_01  C5  C7  C4  C6  negativ

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
 H2D  plan-1  N1   0.020
 H2D  plan-1  O1   0.020
 H2D  plan-1  C1   0.020
 H2D  plan-1  C2   0.020
 H2D  plan-1  C3   0.020
 H2D  plan-1  N2   0.020
 H2D  plan-1  H9   0.020
 H2D  plan-1  H10  0.020
 H2D  plan-2  C5   0.020
 H2D  plan-2  C6   0.020
 H2D  plan-2  C10  0.020
 H2D  plan-2  C13  0.020
 H2D  plan-2  C9   0.020
 H2D  plan-2  C11  0.020
 H2D  plan-2  C12  0.020
 H2D  plan-2  H7   0.020
 H2D  plan-2  H8   0.020
 H2D  plan-2  H12  0.020
 H2D  plan-2  H13  0.020
 H2D  plan-2  H14  0.020
 H2D  plan-3  C4   0.020
 H2D  plan-3  C5   0.020
 H2D  plan-3  C3   0.020
 H2D  plan-3  N2   0.020
 H2D  plan-3  O2   0.020
 H2D  plan-3  H11  0.020

