# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:13:27 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(CC(=O)Nc2cccc(Cl)c2)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
 H5G  H5G  N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide  ligand  30  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H5G
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
 H5G  N1   N   NH1   0  -0.751  -0.6991  -0.1036   0.7308
 H5G  C4   C   CR16  0  -0.310  -2.0485   0.9567  -1.0468
 H5G  C5   C   CR16  0  -0.249  -3.3145   1.2889  -1.5072
 H5G  C6   C   CR16  0  -0.238  -4.4605   0.9779  -0.7923
 H5G  C7   C   CR6   0  -0.023  -4.3078   0.3178   0.4165
 H5G  C8   C   CR16  0  -0.314  -3.0627  -0.0280   0.9055
 H5G  C10  C   CR16  0  -0.330   3.6372   0.9489   1.3155
 H5G  C13  C   CR6   0   0.370   4.9754  -0.5782  -0.5877
 H5G  C2   C   C     0   0.560   0.5667   0.0992   0.2752
 H5G  C3   C   CR6   0   0.385  -1.9154   0.2892   0.1726
 H5G  O1   O   O     0  -0.448   0.8380   0.7078  -0.7393
 H5G  C9   C   CR6   0   0.169   3.0144  -0.1634   0.7609
 H5G  C11  C   CR16  0  -0.230   4.9230   1.2905   0.9163
 H5G  C12  C   CR16  0  -0.351   5.5976   0.5371  -0.0309
 H5G  C14  C   CR16  0  -0.432   3.6872  -0.9229  -0.1893
 H5G  H1   H   HNH1  0   0.423  -0.7766  -0.6176   1.5961
 H5G  H2   H   HCR6  0   0.286  -1.1854   1.2157  -1.6363
 H5G  H3   H   HCR6  0   0.270  -3.4071   1.8056  -2.4534
 H5G  H4   H   HCR6  0   0.279  -5.4405   1.2393  -1.1655
 H5G  H5   H   HCR6  0   0.292  -2.9777  -0.5445   1.8537
 H5G  H6   H   HCR6  0   0.248   3.1226   1.5447   2.0594
 H5G  H7   H   HCH2  0   0.299   1.4362  -0.2454   2.2055
 H5G  H8   H   HCH2  0   0.306   1.4838  -1.6209   1.1290
 H5G  H9   H   HCR6  0   0.256   5.4102   2.1542   1.3502
 H5G  H10  H   HCR6  0   0.262   6.6014   0.8028  -0.3378
 H5G  H11  H   HCR6  0   0.265   3.2028  -1.7939  -0.6198
 H5G  H12  H   HOH1  0   0.474   5.1317  -2.0262  -1.8252
 H5G  CL1  CL  CL    0  -0.126  -5.7127  -0.0893   1.3475
 H5G  C1   C   CH2   0  -0.708   1.6211  -0.5361   1.1681
 H5G  O2   O   OH1   0  -0.634   5.6630  -1.2886  -1.5052

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
 H5G  CL1  C7   single    1.734  0.020  1.734
 H5G  C7   C8   aromatic  1.382  0.020  1.382
 H5G  C7   C6   aromatic  1.386  0.020  1.386
 H5G  C8   C3   aromatic  1.398  0.020  1.398
 H5G  O1   C2   double    1.214  0.020  1.214
 H5G  C6   C5   aromatic  1.386  0.020  1.386
 H5G  C2   N1   single    1.361  0.020  1.361
 H5G  C2   C1   single    1.521  0.020  1.521
 H5G  C3   N1   single    1.395  0.020  1.395
 H5G  C3   C4   aromatic  1.396  0.020  1.396
 H5G  C10  C11  aromatic  1.389  0.020  1.389
 H5G  C10  C9   aromatic  1.390  0.020  1.390
 H5G  C1   C9   single    1.499  0.020  1.499
 H5G  C5   C4   aromatic  1.388  0.020  1.388
 H5G  C11  C12  aromatic  1.386  0.020  1.386
 H5G  C9   C14  aromatic  1.390  0.020  1.390
 H5G  C12  C13  aromatic  1.393  0.020  1.393
 H5G  C14  C13  aromatic  1.392  0.020  1.392
 H5G  C13  O2   single    1.349  0.020  1.349
 H5G  N1   H1   single    0.860  0.020  1.020
 H5G  C4   H2   single    0.930  0.020  1.080
 H5G  C5   H3   single    0.930  0.020  1.080
 H5G  C6   H4   single    0.930  0.020  1.080
 H5G  C8   H5   single    0.930  0.020  1.080
 H5G  C10  H6   single    0.930  0.020  1.080
 H5G  C1   H7   single    0.970  0.020  1.090
 H5G  C1   H8   single    0.970  0.020  1.090
 H5G  C11  H9   single    0.930  0.020  1.080
 H5G  C12  H10  single    0.930  0.020  1.080
 H5G  C14  H11  single    0.930  0.020  1.080
 H5G  O2   H12  single    0.850  0.020  0.980

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
 H5G  H1   N1   C3   114.80  3.000
 H5G  H1   N1   C2   115.74  3.000
 H5G  C3   N1   C2   129.45  3.000
 H5G  H2   C4   C3   121.11  3.000
 H5G  H2   C4   C5   119.48  3.000
 H5G  C3   C4   C5   119.41  3.000
 H5G  H3   C5   C6   119.17  3.000
 H5G  H3   C5   C4   118.85  3.000
 H5G  C6   C5   C4   121.98  3.000
 H5G  H4   C6   C7   121.09  3.000
 H5G  H4   C6   C5   121.16  3.000
 H5G  C7   C6   C5   117.76  3.000
 H5G  CL1  C7   C8   118.78  3.000
 H5G  C8   C7   C6   121.82  3.000
 H5G  CL1  C7   C6   119.40  3.000
 H5G  H5   C8   C3   120.19  3.000
 H5G  H5   C8   C7   119.99  3.000
 H5G  C3   C8   C7   119.82  3.000
 H5G  H6   C10  C11  120.13  3.000
 H5G  H6   C10  C9   120.08  3.000
 H5G  C11  C10  C9   119.79  3.000
 H5G  O2   C13  C14  122.42  3.000
 H5G  O2   C13  C12  117.76  3.000
 H5G  C14  C13  C12  119.81  3.000
 H5G  O1   C2   C1   123.04  3.000
 H5G  C1   C2   N1   112.72  3.000
 H5G  O1   C2   N1   124.23  3.000
 H5G  C8   C3   C4   119.22  3.000
 H5G  C4   C3   N1   124.55  3.000
 H5G  C8   C3   N1   116.23  3.000
 H5G  C14  C9   C1   119.99  3.000
 H5G  C14  C9   C10  119.53  3.000
 H5G  C1   C9   C10  120.47  3.000
 H5G  H9   C11  C12  119.26  3.000
 H5G  H9   C11  C10  119.85  3.000
 H5G  C12  C11  C10  120.89  3.000
 H5G  H10  C12  C11  120.77  3.000
 H5G  H10  C12  C13  119.81  3.000
 H5G  C11  C12  C13  119.41  3.000
 H5G  H11  C14  C9   119.57  3.000
 H5G  H11  C14  C13  119.88  3.000
 H5G  C9   C14  C13  120.55  3.000
 H5G  H8   C1   H7   106.04  3.000
 H5G  H8   C1   C9   110.70  3.000
 H5G  H7   C1   C9   110.43  3.000
 H5G  H8   C1   C2   107.83  3.000
 H5G  H7   C1   C2   109.20  3.000
 H5G  C9   C1   C2   112.41  3.000
 H5G  H12  O2   C13  110.36  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
 H5G  CONST_01  C7   C8   C3   C4      0.00   0.0  0
 H5G  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 H5G  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 H5G  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 H5G  CONST_05  C3   C8   C7   C6      0.00   0.0  0
 H5G  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 H5G  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 H5G  CONST_08  C13  C14  C9   C10     0.00   0.0  0
 H5G  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 H5G  CONST_10  C12  C13  C14  C9      0.00   0.0  0
 H5G  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 H5G  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 H5G  CONST_13  C7   C8   C3   N1    180.00   0.0  0
 H5G  CONST_14  C5   C4   C3   N1    180.00   0.0  0
 H5G  CONST_15  CL1  C7   C6   C5    180.00   0.0  0
 H5G  CONST_16  C1   C9   C14  C13   180.00   0.0  0
 H5G  CONST_17  C11  C10  C9   C1    180.00   0.0  0
 H5G  CONST_18  CL1  C7   C8   C3    180.00   0.0  0
 H5G  CONST_19  O2   C13  C14  C9    180.00   0.0  0
 H5G  CONST_20  O2   C13  C12  C11   180.00   0.0  0
 H5G  CONST_21  H5   C8   C3   C4    180.00   0.0  0
 H5G  CONST_22  H4   C6   C5   C4    180.00   0.0  0
 H5G  CONST_23  H2   C4   C5   C6    180.00   0.0  0
 H5G  CONST_24  H3   C5   C6   C7    180.00   0.0  0
 H5G  CONST_25  H10  C12  C11  C10   180.00   0.0  0
 H5G  CONST_26  H11  C14  C9   C10   180.00   0.0  0
 H5G  CONST_27  H9   C11  C12  C13   180.00   0.0  0
 H5G  CONST_28  H6   C10  C11  C12   180.00   0.0  0
 H5G  CONST_29  C2   N1   C3   C4      0.00   0.0  0
 H5G  CONST_30  C2   N1   C3   C8    180.00   0.0  0
 H5G  CONST_31  H1   N1   C3   C4    180.00   0.0  0
 H5G  CONST_32  C3   N1   C2   C1    180.00   0.0  0
 H5G  CONST_33  O1   C2   N1   C3      0.00   0.0  0
 H5G  Var_01    C2   C1   C9   C10    91.25  30.0  2
 H5G  Var_02    C9   C1   C2   N1   -172.69  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
 H5G  plan-1  N1   0.020
 H5G  plan-1  C4   0.020
 H5G  plan-1  C5   0.020
 H5G  plan-1  C6   0.020
 H5G  plan-1  C7   0.020
 H5G  plan-1  C8   0.020
 H5G  plan-1  C3   0.020
 H5G  plan-1  H2   0.020
 H5G  plan-1  H3   0.020
 H5G  plan-1  H4   0.020
 H5G  plan-1  H5   0.020
 H5G  plan-1  CL1  0.020
 H5G  plan-2  C10  0.020
 H5G  plan-2  C13  0.020
 H5G  plan-2  C9   0.020
 H5G  plan-2  C11  0.020
 H5G  plan-2  C12  0.020
 H5G  plan-2  C14  0.020
 H5G  plan-2  H6   0.020
 H5G  plan-2  H9   0.020
 H5G  plan-2  H10  0.020
 H5G  plan-2  H11  0.020
 H5G  plan-2  C1   0.020
 H5G  plan-2  O2   0.020
 H5G  plan-3  N1   0.020
 H5G  plan-3  C2   0.020
 H5G  plan-3  C3   0.020
 H5G  plan-3  O1   0.020
 H5G  plan-3  H1   0.020
 H5G  plan-3  C1   0.020

