# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:39:56 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1
#
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
 H2J  H2J  N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide  ligand  33  19  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H2J
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
 H2J  N1   N   NH1   0  -0.751  -1.2757  -0.7217  -0.1299
 H2J  C4   C   CR16  0  -0.293   3.0961  -0.5541   1.2632
 H2J  C5   C   CR6   0   0.135   2.4360  -0.8666   0.0848
 H2J  C6   C   CH2   0  -0.706   1.0250  -1.3670   0.0938
 H2J  C7   C   C     0   0.557   0.0080  -0.2739  -0.1967
 H2J  C8   C   CR6   0   0.386  -2.4686  -0.0323  -0.3434
 H2J  C10  C   CR16  0  -0.249  -3.7968   1.8902  -0.9067
 H2J  C13  C   CR16  0  -0.314  -3.6461  -0.7653  -0.1685
 H2J  C15  C   CR16  0  -0.331   4.4216  -0.2122  -1.1341
 H2J  C1   C   CH3   0  -0.435   7.0586   0.8406   1.1316
 H2J  C2   C   CR6   0   0.368   5.0748   0.0998   0.0610
 H2J  C3   C   CR16  0  -0.370   4.4029  -0.0763   1.2669
 H2J  C9   C   CR16  0  -0.311  -2.5505   1.3109  -0.7164
 H2J  C11  C   CR16  0  -0.239  -4.9720   1.1750  -0.7376
 H2J  C12  C   CR6   0  -0.023  -4.8703  -0.1563  -0.3666
 H2J  CL1  CL  CL    0  -0.126  -6.3138  -1.0903  -0.1416
 H2J  O2   O   O     0  -0.448   0.3184   0.8685  -0.4647
 H2J  C14  C   CR16  0  -0.279   3.1240  -0.6861  -1.1144
 H2J  H1   H   HNH1  0   0.423  -1.3866  -1.6972   0.1047
 H2J  H2   H   HCR6  0   0.252   2.5911  -0.6877   2.2126
 H2J  H3   H   HCH2  0   0.300   0.8898  -2.1594  -0.6493
 H2J  H4   H   HCH2  0   0.299   0.7820  -1.8184   1.0600
 H2J  H5   H   HCR6  0   0.271  -3.8506   2.9314  -1.1961
 H2J  H6   H   HCR6  0   0.292  -3.5983  -1.8081   0.1199
 H2J  H7   H   HCR6  0   0.260   4.9413  -0.0806  -2.0753
 H2J  H8   H   HCH3  0   0.259   8.0428   1.1814   0.8199
 H2J  H9   H   HCH3  0   0.227   6.5849   1.6304   1.7208
 H2J  H10  H   HCH3  0   0.227   7.1772  -0.0451   1.7616
 H2J  H11  H   HCR6  0   0.277   4.8716   0.1483   2.2153
 H2J  H12  H   HCR6  0   0.286  -1.6623   1.9022  -0.8598
 H2J  H13  H   HCR6  0   0.278  -5.9354   1.6400  -0.8920
 H2J  H14  H   HCR6  0   0.250   2.6412  -0.9267  -2.0542
 H2J  O1   O   O2    0  -0.472   6.3381   0.5556  -0.0502

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
 H2J  CL1  C12  single    1.734  0.020  1.734
 H2J  C12  C13  aromatic  1.382  0.020  1.382
 H2J  C12  C11  aromatic  1.386  0.020  1.386
 H2J  C13  C8   aromatic  1.398  0.020  1.398
 H2J  C11  C10  aromatic  1.386  0.020  1.386
 H2J  O2   C7   double    1.214  0.020  1.214
 H2J  C4   C3   aromatic  1.391  0.020  1.391
 H2J  C4   C5   aromatic  1.386  0.020  1.386
 H2J  C3   C2   aromatic  1.392  0.020  1.392
 H2J  C8   N1   single    1.394  0.020  1.394
 H2J  C8   C9   aromatic  1.396  0.020  1.396
 H2J  C7   N1   single    1.361  0.020  1.361
 H2J  C7   C6   single    1.521  0.020  1.521
 H2J  C10  C9   aromatic  1.387  0.020  1.387
 H2J  C6   C5   single    1.497  0.020  1.497
 H2J  C5   C14  aromatic  1.394  0.020  1.394
 H2J  O1   C2   single    1.348  0.020  1.348
 H2J  O1   C1   single    1.413  0.020  1.413
 H2J  C2   C15  aromatic  1.397  0.020  1.397
 H2J  C14  C15  aromatic  1.382  0.020  1.382
 H2J  N1   H1   single    0.860  0.020  1.020
 H2J  C4   H2   single    0.930  0.020  1.080
 H2J  C6   H3   single    0.970  0.020  1.090
 H2J  C6   H4   single    0.970  0.020  1.090
 H2J  C10  H5   single    0.930  0.020  1.080
 H2J  C13  H6   single    0.930  0.020  1.080
 H2J  C15  H7   single    0.930  0.020  1.080
 H2J  C1   H8   single    0.970  0.020  1.090
 H2J  C1   H9   single    0.970  0.020  1.090
 H2J  C1   H10  single    0.970  0.020  1.090
 H2J  C3   H11  single    0.930  0.020  1.080
 H2J  C9   H12  single    0.930  0.020  1.080
 H2J  C11  H13  single    0.930  0.020  1.080
 H2J  C14  H14  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
 H2J  H1   N1   C8   114.80  3.000
 H2J  H1   N1   C7   115.66  3.000
 H2J  C8   N1   C7   129.54  3.000
 H2J  H2   C4   C3   118.54  3.000
 H2J  H2   C4   C5   119.67  3.000
 H2J  C3   C4   C5   121.79  3.000
 H2J  C14  C5   C6   120.90  3.000
 H2J  C14  C5   C4   117.83  3.000
 H2J  C6   C5   C4   121.26  3.000
 H2J  H4   C6   H3   105.88  3.000
 H2J  H4   C6   C7   108.47  3.000
 H2J  H3   C6   C7   107.93  3.000
 H2J  H4   C6   C5   110.65  3.000
 H2J  H3   C6   C5   110.75  3.000
 H2J  C7   C6   C5   112.88  3.000
 H2J  O2   C7   C6   123.20  3.000
 H2J  C6   C7   N1   112.62  3.000
 H2J  O2   C7   N1   124.18  3.000
 H2J  C9   C8   C13  119.23  3.000
 H2J  C9   C8   N1   124.52  3.000
 H2J  C13  C8   N1   116.25  3.000
 H2J  H5   C10  C11  119.15  3.000
 H2J  H5   C10  C9   118.89  3.000
 H2J  C11  C10  C9   121.97  3.000
 H2J  H6   C13  C12  120.11  3.000
 H2J  H6   C13  C8   120.06  3.000
 H2J  C12  C13  C8   119.82  3.000
 H2J  H7   C15  C14  120.31  3.000
 H2J  H7   C15  C2   119.46  3.000
 H2J  C14  C15  C2   120.23  3.000
 H2J  H10  C1   H9   108.77  3.000
 H2J  H10  C1   H8   108.72  3.000
 H2J  H9   C1   H8   108.68  3.000
 H2J  H10  C1   O1   111.95  3.000
 H2J  H9   C1   O1   112.05  3.000
 H2J  H8   C1   O1   106.56  3.000
 H2J  C3   C2   O1   124.53  3.000
 H2J  O1   C2   C15  116.31  3.000
 H2J  C3   C2   C15  119.16  3.000
 H2J  H11  C3   C2   121.63  3.000
 H2J  H11  C3   C4   118.73  3.000
 H2J  C2   C3   C4   119.64  3.000
 H2J  H12  C9   C10  119.57  3.000
 H2J  H12  C9   C8   121.03  3.000
 H2J  C10  C9   C8   119.40  3.000
 H2J  H13  C11  C12  121.13  3.000
 H2J  H13  C11  C10  121.08  3.000
 H2J  C12  C11  C10  117.78  3.000
 H2J  CL1  C12  C11  119.41  3.000
 H2J  C11  C12  C13  121.80  3.000
 H2J  CL1  C12  C13  118.79  3.000
 H2J  H14  C14  C15  118.84  3.000
 H2J  H14  C14  C5   119.82  3.000
 H2J  C15  C14  C5   121.34  3.000
 H2J  C2   O1   C1   118.50  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
 H2J  CONST_01  C15  C2   C3   C4      0.00   0.0  0
 H2J  CONST_02  C15  C14  C5   C4      0.00   0.0  0
 H2J  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 H2J  CONST_04  C2   C15  C14  C5      0.00   0.0  0
 H2J  CONST_05  C11  C12  C13  C8      0.00   0.0  0
 H2J  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 H2J  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 H2J  CONST_08  C13  C8   C9   C10     0.00   0.0  0
 H2J  CONST_09  C14  C5   C4   C3      0.00   0.0  0
 H2J  CONST_10  C14  C15  C2   C3      0.00   0.0  0
 H2J  CONST_11  C12  C13  C8   C9      0.00   0.0  0
 H2J  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 H2J  CONST_13  C12  C13  C8   N1    180.00   0.0  0
 H2J  CONST_14  C10  C9   C8   N1    180.00   0.0  0
 H2J  CONST_15  O1   C2   C3   C4    180.00   0.0  0
 H2J  CONST_16  C3   C4   C5   C6    180.00   0.0  0
 H2J  CONST_17  C15  C14  C5   C6    180.00   0.0  0
 H2J  CONST_18  CL1  C12  C13  C8    180.00   0.0  0
 H2J  CONST_19  CL1  C12  C11  C10   180.00   0.0  0
 H2J  CONST_20  C14  C15  C2   O1    180.00   0.0  0
 H2J  CONST_21  H14  C14  C5   C4    180.00   0.0  0
 H2J  CONST_22  H11  C3   C4   C5    180.00   0.0  0
 H2J  CONST_23  H7   C15  C14  C5    180.00   0.0  0
 H2J  CONST_24  H5   C10  C9   C8    180.00   0.0  0
 H2J  CONST_25  H13  C11  C12  C13   180.00   0.0  0
 H2J  CONST_26  H12  C9   C8   C13   180.00   0.0  0
 H2J  CONST_27  H2   C4   C3   C2    180.00   0.0  0
 H2J  CONST_28  H6   C13  C8   C9    180.00   0.0  0
 H2J  CONST_29  C13  C8   N1   C7    180.00   0.0  0
 H2J  CONST_30  C9   C8   N1   C7      0.00   0.0  0
 H2J  CONST_31  H1   N1   C8   C13     0.00   0.0  0
 H2J  CONST_32  C8   N1   C7   C6    180.00   0.0  0
 H2J  CONST_33  O2   C7   N1   C8      0.00   0.0  0
 H2J  Var_01    C7   C6   C5   C4     98.54  30.0  2
 H2J  Var_02    C3   C2   O1   C1      2.03  30.0  2
 H2J  Var_03    C5   C6   C7   N1   -177.32  30.0  3
 H2J  Var_04    H8   C1   O1   C2    179.50  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
 H2J  plan-1  C4   0.020
 H2J  plan-1  C5   0.020
 H2J  plan-1  C6   0.020
 H2J  plan-1  C15  0.020
 H2J  plan-1  C2   0.020
 H2J  plan-1  C3   0.020
 H2J  plan-1  C14  0.020
 H2J  plan-1  H2   0.020
 H2J  plan-1  H7   0.020
 H2J  plan-1  H11  0.020
 H2J  plan-1  H14  0.020
 H2J  plan-1  O1   0.020
 H2J  plan-2  N1   0.020
 H2J  plan-2  C8   0.020
 H2J  plan-2  C10  0.020
 H2J  plan-2  C13  0.020
 H2J  plan-2  C9   0.020
 H2J  plan-2  C11  0.020
 H2J  plan-2  C12  0.020
 H2J  plan-2  CL1  0.020
 H2J  plan-2  H5   0.020
 H2J  plan-2  H6   0.020
 H2J  plan-2  H12  0.020
 H2J  plan-2  H13  0.020
 H2J  plan-3  N1   0.020
 H2J  plan-3  C6   0.020
 H2J  plan-3  C7   0.020
 H2J  plan-3  C8   0.020
 H2J  plan-3  O2   0.020
 H2J  plan-3  H1   0.020

