# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:23:32 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (E)-3-phenylprop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)\C=C\c1ccccc1
#
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
 DH6  DH6  (E)-3-phenylprop-2-enamide  ligand  20  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DH6
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
 DH6  C1    C  C     0   0.540   2.9579   0.0484   0.0321
 DH6  N1    N  NH2   0  -0.797   3.8691  -0.9416   0.0415
 DH6  O1    O  O     0  -0.482   3.2697   1.2311   0.0210
 DH6  C2    C  C1    0  -0.381   1.5502  -0.4148   0.0399
 DH6  C3    C  C1    0  -0.210   0.5416   0.4594   0.0138
 DH6  C4    C  CR6   0   0.168  -0.8865   0.1589   0.0163
 DH6  C5    C  CR16  0  -0.276  -1.7918   1.2209   0.0079
 DH6  C6    C  CR16  0  -0.212  -3.1590   0.9934   0.0110
 DH6  C7    C  CR16  0  -0.235  -3.6458  -0.3041   0.0222
 DH6  C8    C  CR16  0  -0.202  -2.7564  -1.3728   0.0303
 DH6  C9    C  CR16  0  -0.289  -1.3930  -1.1443   0.0269
 DH6  HN1   H  HNH2  0   0.382   4.8510  -0.7292   0.0264
 DH6  HN1A  H  HNH2  0   0.379   3.6152  -1.9115   0.0298
 DH6  H2    H  H     0   0.224   1.3714  -1.4833   0.0692
 DH6  H3    H  H     0   0.244   0.7970   1.5143  -0.0119
 DH6  H5    H  HCR6  0   0.233  -1.4225   2.2390   0.0025
 DH6  H6    H  HCR6  0   0.234  -3.8429   1.8312   0.0052
 DH6  H7    H  HCR6  0   0.232  -4.7124  -0.4848   0.0246
 DH6  H8    H  HCR6  0   0.230  -3.1303  -2.3880   0.0391
 DH6  H9    H  HCR6  0   0.217  -0.7176  -1.9901   0.0319

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
 DH6  C1  N1    single    1.346  0.020  1.346
 DH6  C1  O1    double    1.223  0.020  1.223
 DH6  C1  C2    single    1.482  0.020  1.482
 DH6  C2  C3    double    1.335  0.020  1.335
 DH6  C3  C4    single    1.459  0.020  1.459
 DH6  C4  C5    aromatic  1.396  0.020  1.396
 DH6  C4  C9    aromatic  1.398  0.020  1.398
 DH6  C5  C6    aromatic  1.386  0.020  1.386
 DH6  C6  C7    aromatic  1.386  0.020  1.386
 DH6  C7  C8    aromatic  1.390  0.020  1.390
 DH6  C8  C9    aromatic  1.382  0.020  1.382
 DH6  N1  HN1   single    0.860  0.020  1.020
 DH6  N1  HN1A  single    0.860  0.020  1.020
 DH6  C2  H2    single    0.930  0.020  1.080
 DH6  C3  H3    single    0.930  0.020  1.080
 DH6  C5  H5    single    0.930  0.020  1.080
 DH6  C6  H6    single    0.930  0.020  1.080
 DH6  C7  H7    single    0.930  0.020  1.080
 DH6  C8  H8    single    0.930  0.020  1.080
 DH6  C9  H9    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
 DH6  C2    C1  O1   122.99  3.000
 DH6  C2    C1  N1   114.41  3.000
 DH6  O1    C1  N1   122.60  3.000
 DH6  HN1A  N1  HN1  116.86  3.000
 DH6  HN1A  N1  C1   122.69  3.000
 DH6  HN1   N1  C1   120.41  3.000
 DH6  H2    C2  C3   121.43  3.000
 DH6  H2    C2  C1   117.71  3.000
 DH6  C3    C2  C1   120.86  3.000
 DH6  H3    C3  C4   115.49  3.000
 DH6  H3    C3  C2   117.32  3.000
 DH6  C4    C3  C2   127.19  3.000
 DH6  C9    C4  C5   118.32  3.000
 DH6  C9    C4  C3   123.12  3.000
 DH6  C5    C4  C3   118.56  3.000
 DH6  H5    C5  C6   119.39  3.000
 DH6  H5    C5  C4   119.62  3.000
 DH6  C6    C5  C4   121.00  3.000
 DH6  H6    C6  C7   120.21  3.000
 DH6  H6    C6  C5   119.78  3.000
 DH6  C7    C6  C5   120.01  3.000
 DH6  H7    C7  C8   120.15  3.000
 DH6  H7    C7  C6   120.18  3.000
 DH6  C8    C7  C6   119.67  3.000
 DH6  H8    C8  C9   119.74  3.000
 DH6  H8    C8  C7   120.01  3.000
 DH6  C9    C8  C7   120.25  3.000
 DH6  H9    C9  C8   119.09  3.000
 DH6  H9    C9  C4   120.16  3.000
 DH6  C8    C9  C4   120.75  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
 DH6  CONST_01  C7    C6  C5  C4     0.00   0.0  0
 DH6  CONST_02  C7    C8  C9  C4     0.00   0.0  0
 DH6  CONST_03  C8    C9  C4  C5     0.00   0.0  0
 DH6  CONST_04  C8    C7  C6  C5     0.00   0.0  0
 DH6  CONST_05  C9    C4  C5  C6     0.00   0.0  0
 DH6  CONST_06  C9    C8  C7  C6     0.00   0.0  0
 DH6  CONST_07  C6    C5  C4  C3   180.00   0.0  0
 DH6  CONST_08  C8    C9  C4  C3   180.00   0.0  0
 DH6  CONST_09  H6    C6  C5  C4   180.00   0.0  0
 DH6  CONST_10  H8    C8  C9  C4   180.00   0.0  0
 DH6  CONST_11  H9    C9  C4  C5   180.00   0.0  0
 DH6  CONST_12  H7    C7  C6  C5   180.00   0.0  0
 DH6  CONST_13  H5    C5  C6  C7   180.00   0.0  0
 DH6  CONST_14  HN1   N1  C1  O1     0.00   0.0  0
 DH6  CONST_15  HN1A  N1  C1  O1   180.00   0.0  0
 DH6  Var_01    C5    C4  C3  C2   178.97  30.0  2
 DH6  Var_02    C4    C3  C2  C1   179.95   0.0  2
 DH6  Var_03    C3    C2  C1  N1  -179.09  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
 DH6  plan-1  C3    0.020
 DH6  plan-1  C4    0.020
 DH6  plan-1  C5    0.020
 DH6  plan-1  C6    0.020
 DH6  plan-1  C7    0.020
 DH6  plan-1  C8    0.020
 DH6  plan-1  C9    0.020
 DH6  plan-1  H5    0.020
 DH6  plan-1  H6    0.020
 DH6  plan-1  H7    0.020
 DH6  plan-1  H8    0.020
 DH6  plan-1  H9    0.020
 DH6  plan-2  C1    0.020
 DH6  plan-2  N1    0.020
 DH6  plan-2  O1    0.020
 DH6  plan-2  C2    0.020
 DH6  plan-2  HN1   0.020
 DH6  plan-2  HN1A  0.020
 DH6  plan-3  C1    0.020
 DH6  plan-3  C2    0.020
 DH6  plan-3  C3    0.020
 DH6  plan-3  C4    0.020
 DH6  plan-3  H2    0.020
 DH6  plan-3  H3    0.020

