# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:07:25 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-(2-phenylethyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1ccccc1
#
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
 54W  54W  N-(2-phenylethyl)acetamide  ligand  25  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_54W
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
 54W  C4   C  CR6   0   0.124   1.4458  -0.0074  -0.5369
 54W  C5   C  CR16  0  -0.305   2.1071   1.1921  -0.2826
 54W  C6   C  CR16  0  -0.240   3.3879   1.1991   0.2537
 54W  C7   C  CR16  0  -0.271   4.0276   0.0015   0.5465
 54W  C8   C  CR16  0  -0.240   3.3783  -1.2005   0.2965
 54W  O    O  O     0  -0.512  -3.3440   0.0430   1.5229
 54W  C1   C  C     0   0.522  -3.4140   0.0269   0.2996
 54W  C    C  CH3   0  -0.775  -4.7382   0.0322  -0.4225
 54W  N    N  NH1   0  -0.636  -2.3234   0.0049  -0.4803
 54W  C2   C  CH2   0  -0.229  -0.9785   0.0025   0.0549
 54W  C3   C  CH2   0  -0.563   0.0431  -0.0110  -1.0768
 54W  C9   C  CR16  0  -0.305   2.0975  -1.2022  -0.2401
 54W  H1   H  HCR6  0   0.248   1.6174   2.1315  -0.5112
 54W  H2   H  HCR6  0   0.254   3.8873   2.1411   0.4406
 54W  H3   H  HCR6  0   0.254   5.0265   0.0050   0.9637
 54W  H4   H  HCR6  0   0.254   3.8699  -2.1396   0.5161
 54W  H5   H  HCH3  0   0.264  -5.2970   0.9261  -0.1452
 54W  H6   H  HCH3  0   0.247  -4.6460   0.0060  -1.5065
 54W  H7   H  HCH3  0   0.264  -5.3273  -0.8281  -0.1049
 54W  H8   H  HNH1  0   0.403  -2.4378  -0.0067  -1.4804
 54W  H9   H  HCH2  0   0.239  -0.8240   0.8848   0.6823
 54W  H10  H  HCH2  0   0.239  -0.8315  -0.8709   0.6965
 54W  H11  H  HCH2  0   0.258  -0.1121   0.8612  -1.7176
 54W  H12  H  HCH2  0   0.258  -0.1149  -0.8960  -1.6993
 54W  H13  H  HCR6  0   0.248   1.6010  -2.1456  -0.4360

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
 54W  N   C2   single    1.447  0.020  1.447
 54W  N   C1   single    1.341  0.020  1.341
 54W  C   C1   single    1.508  0.020  1.508
 54W  C2  C3   single    1.525  0.020  1.525
 54W  C1  O    double    1.225  0.020  1.225
 54W  C5  C6   aromatic  1.389  0.020  1.389
 54W  C5  C4   aromatic  1.393  0.020  1.393
 54W  C6  C7   aromatic  1.389  0.020  1.389
 54W  C3  C4   single    1.503  0.020  1.503
 54W  C4  C9   aromatic  1.393  0.020  1.393
 54W  C7  C8   aromatic  1.389  0.020  1.389
 54W  C9  C8   aromatic  1.389  0.020  1.389
 54W  C5  H1   single    0.930  0.020  1.080
 54W  C6  H2   single    0.930  0.020  1.080
 54W  C7  H3   single    0.930  0.020  1.080
 54W  C8  H4   single    0.930  0.020  1.080
 54W  C   H5   single    0.970  0.020  1.090
 54W  C   H6   single    0.970  0.020  1.090
 54W  C   H7   single    0.970  0.020  1.090
 54W  N   H8   single    0.860  0.020  1.020
 54W  C2  H9   single    0.970  0.020  1.090
 54W  C2  H10  single    0.970  0.020  1.090
 54W  C3  H11  single    0.970  0.020  1.090
 54W  C3  H12  single    0.970  0.020  1.090
 54W  C9  H13  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
 54W  C9   C4  C3   120.73  3.000
 54W  C9   C4  C5   118.53  3.000
 54W  C3   C4  C5   120.71  3.000
 54W  H1   C5  C6   119.60  3.000
 54W  H1   C5  C4   119.56  3.000
 54W  C6   C5  C4   120.84  3.000
 54W  H2   C6  C7   120.09  3.000
 54W  H2   C6  C5   119.78  3.000
 54W  C7   C6  C5   120.13  3.000
 54W  H3   C7  C8   120.23  3.000
 54W  H3   C7  C6   120.23  3.000
 54W  C8   C7  C6   119.53  3.000
 54W  H4   C8  C9   119.75  3.000
 54W  H4   C8  C7   120.13  3.000
 54W  C9   C8  C7   120.12  3.000
 54W  N    C1  C    115.83  3.000
 54W  C    C1  O    121.88  3.000
 54W  N    C1  O    122.30  3.000
 54W  H7   C   H6   108.48  3.000
 54W  H7   C   H5   107.22  3.000
 54W  H6   C   H5   108.46  3.000
 54W  H7   C   C1   109.40  3.000
 54W  H6   C   C1   113.73  3.000
 54W  H5   C   C1   109.34  3.000
 54W  H8   N   C2   118.22  3.000
 54W  H8   N   C1   119.05  3.000
 54W  C2   N   C1   122.73  3.000
 54W  H10  C2  H9   106.78  3.000
 54W  H10  C2  C3   109.77  3.000
 54W  H9   C2  C3   109.78  3.000
 54W  H10  C2  N    110.06  3.000
 54W  H9   C2  N    110.01  3.000
 54W  C3   C2  N    110.37  3.000
 54W  H12  C3  H11  106.95  3.000
 54W  H12  C3  C2   109.45  3.000
 54W  H11  C3  C2   109.44  3.000
 54W  H12  C3  C4   109.96  3.000
 54W  H11  C3  C4   109.94  3.000
 54W  C2   C3  C4   111.02  3.000
 54W  H13  C9  C8   119.57  3.000
 54W  H13  C9  C4   119.59  3.000
 54W  C8   C9  C4   120.84  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
 54W  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 54W  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 54W  CONST_03  C8   C7  C6  C5     0.00   0.0  0
 54W  CONST_04  C8   C9  C4  C5     0.00   0.0  0
 54W  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 54W  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 54W  CONST_07  C3   C4  C5  C6   180.00   0.0  0
 54W  CONST_08  C3   C4  C9  C8   180.00   0.0  0
 54W  CONST_09  H2   C6  C5  C4   180.00   0.0  0
 54W  CONST_10  H4   C8  C9  C4   180.00   0.0  0
 54W  CONST_11  H3   C7  C6  C5   180.00   0.0  0
 54W  CONST_12  H13  C9  C4  C5   180.00   0.0  0
 54W  CONST_13  H1   C5  C6  C7   180.00   0.0  0
 54W  CONST_14  C2   N   C1  O      0.00   0.0  0
 54W  CONST_15  C2   N   C1  C    180.00   0.0  0
 54W  CONST_16  H8   N   C1  O    180.00   0.0  0
 54W  Var_01    C2   C3  C4  C5   -89.41  30.0  2
 54W  Var_02    N    C2  C3  C4   179.75  30.0  2
 54W  Var_03    C3   C2  N   C1  -179.45  30.0  3
 54W  Var_04    H5   C   C1  O     59.20  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
 54W  plan-1  C4   0.020
 54W  plan-1  C5   0.020
 54W  plan-1  C6   0.020
 54W  plan-1  C7   0.020
 54W  plan-1  C8   0.020
 54W  plan-1  C3   0.020
 54W  plan-1  C9   0.020
 54W  plan-1  H1   0.020
 54W  plan-1  H2   0.020
 54W  plan-1  H3   0.020
 54W  plan-1  H4   0.020
 54W  plan-1  H13  0.020
 54W  plan-2  O    0.020
 54W  plan-2  C1   0.020
 54W  plan-2  C    0.020
 54W  plan-2  N    0.020
 54W  plan-2  C2   0.020
 54W  plan-2  H8   0.020

