# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:41:34 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N-[(3-chlorophenyl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1cccc(Cl)c1
#
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
 8U4  8U4  N-[(3-chlorophenyl)methyl]acetamide  ligand  22  12  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8U4
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
 8U4  N1   N   NH1   0  -0.624  -2.2562  -0.0333   0.2118
 8U4  C4   C   CR6   0   0.058  -0.0467  -0.7899  -0.4332
 8U4  C5   C   CR16  0  -0.292   0.5075  -2.0514  -0.2558
 8U4  C6   C   CR16  0  -0.245   1.8295  -2.1885   0.1478
 8U4  C7   C   CR16  0  -0.225   2.6138  -1.0704   0.3838
 8U4  C8   C   CR6   0  -0.022   2.0509   0.1853   0.2045
 8U4  C1   C   CH3   0  -0.776  -4.1304   1.0745   1.2508
 8U4  C2   C   C     0   0.526  -3.4329   0.5842   0.0070
 8U4  C3   C   CH2   0  -0.321  -1.4810  -0.6270  -0.8574
 8U4  C9   C   CR16  0  -0.240   0.7364   0.3387  -0.1992
 8U4  CL1  CL  CL    0  -0.130   3.0189   1.5969   0.4890
 8U4  O1   O   O     0  -0.508  -3.9141   0.7312  -1.1087
 8U4  H1   H   HNH1  0   0.404  -1.9510  -0.1976   1.1573
 8U4  H2   H   HCR6  0   0.262  -0.0954  -2.9331  -0.4331
 8U4  H3   H   HCR6  0   0.270   2.2541  -3.1740   0.2848
 8U4  H4   H   HCR6  0   0.281   3.6428  -1.1747   0.7000
 8U4  H5   H   HCH3  0   0.264  -4.4851   2.0920   1.0943
 8U4  H6   H   HCH3  0   0.269  -5.0053   0.4513   1.4410
 8U4  H7   H   HCH3  0   0.249  -3.5018   1.0557   2.1390
 8U4  H8   H   HCH2  0   0.258  -1.8934  -1.5971  -1.1492
 8U4  H9   H   HCH2  0   0.264  -1.5383   0.0218  -1.7328
 8U4  H10  H   HCR6  0   0.278   0.3217   1.3291  -0.3391

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
 8U4  CL1  C8   single    1.735  0.020  1.735
 8U4  C8   C9   aromatic  1.384  0.020  1.384
 8U4  C8   C7   aromatic  1.388  0.020  1.388
 8U4  C9   C4   aromatic  1.393  0.020  1.393
 8U4  C7   C6   aromatic  1.386  0.020  1.386
 8U4  C4   C3   single    1.505  0.020  1.505
 8U4  C4   C5   aromatic  1.389  0.020  1.389
 8U4  C6   C5   aromatic  1.389  0.020  1.389
 8U4  C3   N1   single    1.448  0.020  1.448
 8U4  N1   C2   single    1.344  0.020  1.344
 8U4  C2   C1   single    1.508  0.020  1.508
 8U4  C2   O1   double    1.224  0.020  1.224
 8U4  N1   H1   single    0.860  0.020  1.020
 8U4  C5   H2   single    0.930  0.020  1.080
 8U4  C6   H3   single    0.930  0.020  1.080
 8U4  C7   H4   single    0.930  0.020  1.080
 8U4  C1   H5   single    0.970  0.020  1.090
 8U4  C1   H6   single    0.970  0.020  1.090
 8U4  C1   H7   single    0.970  0.020  1.090
 8U4  C3   H8   single    0.970  0.020  1.090
 8U4  C3   H9   single    0.970  0.020  1.090
 8U4  C9   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
 8U4  H1   N1  C3  117.65  3.000
 8U4  H1   N1  C2  118.90  3.000
 8U4  C3   N1  C2  122.98  3.000
 8U4  C9   C4  C3  119.70  3.000
 8U4  C3   C4  C5  120.97  3.000
 8U4  C9   C4  C5  119.33  3.000
 8U4  H2   C5  C6  119.81  3.000
 8U4  H2   C5  C4  119.77  3.000
 8U4  C6   C5  C4  120.42  3.000
 8U4  H3   C6  C7  119.42  3.000
 8U4  H3   C6  C5  120.02  3.000
 8U4  C7   C6  C5  120.56  3.000
 8U4  H4   C7  C8  120.73  3.000
 8U4  H4   C7  C6  120.69  3.000
 8U4  C8   C7  C6  118.58  3.000
 8U4  CL1  C8  C9  119.19  3.000
 8U4  C9   C8  C7  121.56  3.000
 8U4  CL1  C8  C7  119.25  3.000
 8U4  H7   C1  H6  108.12  3.000
 8U4  H7   C1  H5  108.76  3.000
 8U4  H6   C1  H5  107.32  3.000
 8U4  H7   C1  C2  113.60  3.000
 8U4  H6   C1  C2  109.21  3.000
 8U4  H5   C1  C2  109.63  3.000
 8U4  O1   C2  C1  122.07  3.000
 8U4  O1   C2  N1  122.56  3.000
 8U4  C1   C2  N1  115.37  3.000
 8U4  H9   C3  H8  107.07  3.000
 8U4  H9   C3  C4  109.92  3.000
 8U4  H8   C3  C4  109.80  3.000
 8U4  H9   C3  N1  108.69  3.000
 8U4  H8   C3  N1  111.02  3.000
 8U4  C4   C3  N1  110.27  3.000
 8U4  H10  C9  C8  120.20  3.000
 8U4  H10  C9  C4  120.26  3.000
 8U4  C8   C9  C4  119.54  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
 8U4  CONST_01  C7   C8  C9  C4    0.00   0.0  0
 8U4  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 8U4  CONST_03  C8   C9  C4  C5    0.00   0.0  0
 8U4  CONST_04  C8   C7  C6  C5    0.00   0.0  0
 8U4  CONST_05  C9   C8  C7  C6    0.00   0.0  0
 8U4  CONST_06  C9   C4  C5  C6    0.00   0.0  0
 8U4  CONST_07  CL1  C8  C9  C4  180.00   0.0  0
 8U4  CONST_08  CL1  C8  C7  C6  180.00   0.0  0
 8U4  CONST_09  C3   C4  C5  C6  180.00   0.0  0
 8U4  CONST_10  C3   C4  C9  C8  180.00   0.0  0
 8U4  CONST_11  H3   C6  C5  C4  180.00   0.0  0
 8U4  CONST_12  H10  C9  C4  C5  180.00   0.0  0
 8U4  CONST_13  H4   C7  C6  C5  180.00   0.0  0
 8U4  CONST_14  H2   C5  C6  C7  180.00   0.0  0
 8U4  CONST_15  C3   N1  C2  C1  180.00   0.0  0
 8U4  CONST_16  O1   C2  N1  C3    0.00   0.0  0
 8U4  CONST_17  H1   N1  C2  C1    0.00   0.0  0
 8U4  Var_01    C9   C4  C3  N1  -66.35  30.0  3
 8U4  Var_02    C2   N1  C3  C4  159.76  30.0  3
 8U4  Var_03    H5   C1  C2  N1  134.09  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
 8U4  plan-1  C4   0.020
 8U4  plan-1  C5   0.020
 8U4  plan-1  C6   0.020
 8U4  plan-1  C7   0.020
 8U4  plan-1  C8   0.020
 8U4  plan-1  C3   0.020
 8U4  plan-1  C9   0.020
 8U4  plan-1  CL1  0.020
 8U4  plan-1  H2   0.020
 8U4  plan-1  H3   0.020
 8U4  plan-1  H4   0.020
 8U4  plan-1  H10  0.020
 8U4  plan-2  N1   0.020
 8U4  plan-2  C1   0.020
 8U4  plan-2  C2   0.020
 8U4  plan-2  C3   0.020
 8U4  plan-2  O1   0.020
 8U4  plan-2  H1   0.020

