# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:56:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N-(2-phenylethyl)formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CNCCc1ccccc1
#
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
 EOA  EOA  N-(2-phenylethyl)formamide  ligand  22  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_EOA
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
 EOA  C1   C  CR6   0   0.123   0.0091  -0.5349   1.0153
 EOA  C2   C  CR16  0  -0.305  -1.1934  -0.2492   1.6579
 EOA  C3   C  CR16  0  -0.240  -1.2065   0.3280   2.9207
 EOA  C4   C  CR16  0  -0.271  -0.0117   0.6313   3.5609
 EOA  C5   C  CR16  0  -0.240   1.1934   0.3504   2.9301
 EOA  C6   C  CR16  0  -0.305   1.2011  -0.2268   1.6672
 EOA  C7   C  CH2   0  -0.560   0.0193  -1.1175  -0.3703
 EOA  C8   C  CH2   0  -0.233   0.0202  -0.0154  -1.4237
 EOA  N1   N  NH1   0  -0.597   0.0225  -0.5859  -2.7552
 EOA  C9   C  C1    0   0.251  -0.0459   0.1516  -3.8654
 EOA  O1   O  O     0  -0.500  -0.1222   1.3696  -3.8909
 EOA  H2   H  HCR6  0   0.248  -2.1309  -0.4847   1.1678
 EOA  H3   H  HCR6  0   0.254  -2.1511   0.5381   3.4058
 EOA  H4   H  HCR6  0   0.254  -0.0200   1.0803   4.5458
 EOA  H5   H  HCR6  0   0.254   2.1303   0.5774   3.4226
 EOA  H6   H  HCR6  0   0.248   2.1469  -0.4457   1.1848
 EOA  H71  H  HCH2  0   0.259  -0.8563  -1.7560  -0.5137
 EOA  H72  H  HCH2  0   0.259   0.9012  -1.7500  -0.5036
 EOA  H81  H  HCH2  0   0.242   0.8961   0.6257  -1.2889
 EOA  H82  H  HCH2  0   0.243  -0.8608   0.6191  -1.2952
 EOA  HN1  H  HNH1  0   0.409   0.0876  -1.5862  -2.8561
 EOA  H9   H  H     0   0.205  -0.0266  -0.4623  -4.7785

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
 EOA  C1  C2   aromatic  1.393  0.020  1.393
 EOA  C1  C6   aromatic  1.393  0.020  1.393
 EOA  C1  C7   single    1.503  0.020  1.503
 EOA  C2  C3   aromatic  1.389  0.020  1.389
 EOA  C2  H2   single    0.930  0.020  1.080
 EOA  C3  C4   aromatic  1.389  0.020  1.389
 EOA  C3  H3   single    0.930  0.020  1.080
 EOA  C4  C5   aromatic  1.389  0.020  1.389
 EOA  C4  H4   single    0.930  0.020  1.080
 EOA  C5  C6   aromatic  1.389  0.020  1.389
 EOA  C5  H5   single    0.930  0.020  1.080
 EOA  C6  H6   single    0.930  0.020  1.080
 EOA  C7  C8   single    1.525  0.020  1.525
 EOA  C7  H71  single    0.970  0.020  1.090
 EOA  C7  H72  single    0.970  0.020  1.090
 EOA  C8  N1   single    1.449  0.020  1.449
 EOA  C8  H81  single    0.970  0.020  1.090
 EOA  C8  H82  single    0.970  0.020  1.090
 EOA  N1  C9   single    1.335  0.020  1.335
 EOA  N1  HN1  single    0.860  0.020  1.020
 EOA  C9  O1   double    1.221  0.020  1.221
 EOA  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
 EOA  C7   C1  C6   120.75  3.000
 EOA  C7   C1  C2   120.70  3.000
 EOA  C6   C1  C2   118.51  3.000
 EOA  H2   C2  C3   119.57  3.000
 EOA  H2   C2  C1   119.57  3.000
 EOA  C3   C2  C1   120.86  3.000
 EOA  H3   C3  C4   120.12  3.000
 EOA  H3   C3  C2   119.77  3.000
 EOA  C4   C3  C2   120.12  3.000
 EOA  H4   C4  C5   120.25  3.000
 EOA  H4   C4  C3   120.22  3.000
 EOA  C5   C4  C3   119.53  3.000
 EOA  H5   C5  C6   119.75  3.000
 EOA  H5   C5  C4   120.12  3.000
 EOA  C6   C5  C4   120.13  3.000
 EOA  H6   C6  C5   119.57  3.000
 EOA  H6   C6  C1   119.58  3.000
 EOA  C5   C6  C1   120.85  3.000
 EOA  H72  C7  H71  106.99  3.000
 EOA  H72  C7  C8   109.48  3.000
 EOA  H71  C7  C8   109.39  3.000
 EOA  H72  C7  C1   110.00  3.000
 EOA  H71  C7  C1   109.99  3.000
 EOA  C8   C7  C1   110.90  3.000
 EOA  H82  C8  H81  106.90  3.000
 EOA  H82  C8  N1   109.75  3.000
 EOA  H81  C8  N1   110.05  3.000
 EOA  H82  C8  C7   109.74  3.000
 EOA  H81  C8  C7   109.81  3.000
 EOA  N1   C8  C7   110.51  3.000
 EOA  HN1  N1  C9   117.95  3.000
 EOA  HN1  N1  C8   118.90  3.000
 EOA  C9   N1  C8   123.15  3.000
 EOA  H9   C9  O1   122.71  3.000
 EOA  H9   C9  N1   112.40  3.000
 EOA  O1   C9  N1   124.89  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
 EOA  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 EOA  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 EOA  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 EOA  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 EOA  CONST_05  C6   C1  C2  C3     0.00   0.0  0
 EOA  CONST_06  C6   C5  C4  C3     0.00   0.0  0
 EOA  CONST_07  C7   C1  C2  C3   180.00   0.0  0
 EOA  CONST_08  C7   C1  C6  C5   180.00   0.0  0
 EOA  CONST_09  H3   C3  C2  C1   180.00   0.0  0
 EOA  CONST_10  H5   C5  C6  C1   180.00   0.0  0
 EOA  CONST_11  H6   C6  C1  C2   180.00   0.0  0
 EOA  CONST_12  H4   C4  C3  C2   180.00   0.0  0
 EOA  CONST_13  H2   C2  C3  C4   180.00   0.0  0
 EOA  CONST_14  O1   C9  N1  C8     0.00   0.0  0
 EOA  CONST_15  HN1  N1  C9  O1   180.00   0.0  0
 EOA  Var_01    C8   C7  C1  C2    89.20  30.0  2
 EOA  Var_02    N1   C8  C7  C1  -179.68  30.0  3
 EOA  Var_03    C9   N1  C8  C7   176.44  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
 EOA  plan-1  C1   0.020
 EOA  plan-1  C2   0.020
 EOA  plan-1  C3   0.020
 EOA  plan-1  C4   0.020
 EOA  plan-1  C5   0.020
 EOA  plan-1  C6   0.020
 EOA  plan-1  C7   0.020
 EOA  plan-1  H2   0.020
 EOA  plan-1  H3   0.020
 EOA  plan-1  H4   0.020
 EOA  plan-1  H5   0.020
 EOA  plan-1  H6   0.020
 EOA  plan-2  C8   0.020
 EOA  plan-2  N1   0.020
 EOA  plan-2  C9   0.020
 EOA  plan-2  O1   0.020
 EOA  plan-2  HN1  0.020
 EOA  plan-2  H9   0.020

