# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:51:05 2021
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccncc1NC(=O)Cc2cccc(Cl)c2
#
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
 UH7  UH7  2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide  ligand  31  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UH7
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
 UH7  N1   N   NH1   0  -0.743   8.0105  -0.2615  20.7426
 UH7  C4   C   CR16  0  -0.085   7.9225   0.7763  18.5414
 UH7  C5   C   CR6   0   0.209   7.2982   0.3946  19.7252
 UH7  C6   C   C     0   0.550   9.1955   0.1572  21.2555
 UH7  C7   C   CH2   0  -0.694   9.6739  -0.6621  22.4424
 UH7  C8   C   CR6   0   0.139  11.1682  -0.6494  22.5679
 UH7  C10  C   CR16  0  -0.249  13.2091   0.4135  23.2887
 UH7  C13  C   CR16  0  -0.256  11.9164  -1.6895  22.0272
 UH7  C12  C   CR6   0  -0.022  13.2988  -1.6642  22.1248
 UH7  C11  C   CR16  0  -0.229  13.9619  -0.6213  22.7509
 UH7  C9   C   CR16  0  -0.290  11.8253   0.4026  23.1983
 UH7  O    O   O     0  -0.454   9.8065   1.1169  20.8303
 UH7  C1   C   CR6   0   0.160   5.9342   0.6500  19.8872
 UH7  C    C   CH3   0  -0.740   5.2106   0.2631  21.1381
 UH7  N    N   N     0  -0.408   7.2936   1.3946  17.5526
 UH7  C3   C   CR16  0  -0.070   5.9979   1.6414  17.7019
 UH7  C2   C   CR16  0  -0.369   5.2853   1.2828  18.8336
 UH7  H1   H   HNH1  0   0.417   7.5532  -1.0370  21.1981
 UH7  H2   H   HCR6  0   0.271   8.9733   0.5627  18.3887
 UH7  H3   H   HCH2  0   0.310   9.2144  -0.2273  23.3354
 UH7  H4   H   HCH2  0   0.289   9.3022  -1.6859  22.3728
 UH7  H5   H   HCR6  0   0.268  13.7121   1.2341  23.7826
 UH7  H6   H   HCR6  0   0.275  11.4211  -2.5173  21.5359
 UH7  H7   H   HCR6  0   0.279  15.0409  -0.6154  22.8228
 UH7  H8   H   HCR6  0   0.258  11.2534   1.2138  23.6302
 UH7  H9   H   HCH3  0   0.259   5.1813  -0.8213  21.2651
 UH7  H10  H   HCH3  0   0.259   5.6998   0.6771  22.0209
 UH7  H11  H   HCH3  0   0.264   4.1825   0.6180  21.1199
 UH7  H12  H   HCR6  0   0.264   5.4990   2.1433  16.8807
 UH7  H13  H   HCR6  0   0.268   4.2287   1.5079  18.8998
 UH7  CL   CL  CL    0  -0.131  14.2155  -2.9724  21.4473

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
 UH7  N    C3   aromatic  1.327  0.020  1.327
 UH7  N    C4   aromatic  1.325  0.020  1.325
 UH7  C3   C2   aromatic  1.385  0.020  1.385
 UH7  C4   C5   aromatic  1.392  0.020  1.392
 UH7  C2   C1   aromatic  1.390  0.020  1.390
 UH7  C5   C1   aromatic  1.397  0.020  1.397
 UH7  C5   N1   single    1.405  0.020  1.405
 UH7  C1   C    single    1.496  0.020  1.496
 UH7  N1   C6   single    1.357  0.020  1.357
 UH7  CL   C12  single    1.735  0.020  1.735
 UH7  O    C6   double    1.215  0.020  1.215
 UH7  C6   C7   single    1.520  0.020  1.520
 UH7  C13  C12  aromatic  1.386  0.020  1.386
 UH7  C13  C8   aromatic  1.391  0.020  1.391
 UH7  C12  C11  aromatic  1.385  0.020  1.385
 UH7  C7   C8   single    1.500  0.020  1.500
 UH7  C8   C9   aromatic  1.391  0.020  1.391
 UH7  C11  C10  aromatic  1.388  0.020  1.388
 UH7  C9   C10  aromatic  1.387  0.020  1.387
 UH7  N1   H1   single    0.860  0.020  1.020
 UH7  C4   H2   single    0.930  0.020  1.080
 UH7  C7   H3   single    0.970  0.020  1.090
 UH7  C7   H4   single    0.970  0.020  1.090
 UH7  C10  H5   single    0.930  0.020  1.080
 UH7  C13  H6   single    0.930  0.020  1.080
 UH7  C11  H7   single    0.930  0.020  1.080
 UH7  C9   H8   single    0.930  0.020  1.080
 UH7  C    H9   single    0.970  0.020  1.090
 UH7  C    H10  single    0.970  0.020  1.090
 UH7  C    H11  single    0.970  0.020  1.090
 UH7  C3   H12  single    0.930  0.020  1.080
 UH7  C2   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
 UH7  H1   N1   C6   117.53  3.000
 UH7  H1   N1   C5   117.14  3.000
 UH7  C6   N1   C5   124.91  3.000
 UH7  H2   C4   N    116.57  3.000
 UH7  H2   C4   C5   120.07  3.000
 UH7  N    C4   C5   123.36  3.000
 UH7  C1   C5   C4   119.11  3.000
 UH7  C1   C5   N1   119.77  3.000
 UH7  C4   C5   N1   121.12  3.000
 UH7  O    C6   C7   122.76  3.000
 UH7  C7   C6   N1   113.81  3.000
 UH7  O    C6   N1   123.41  3.000
 UH7  H4   C7   H3   106.36  3.000
 UH7  H4   C7   C8   110.65  3.000
 UH7  H3   C7   C8   110.29  3.000
 UH7  H4   C7   C6   110.41  3.000
 UH7  H3   C7   C6   106.91  3.000
 UH7  C8   C7   C6   112.00  3.000
 UH7  C9   C8   C13  119.18  3.000
 UH7  C9   C8   C7   120.99  3.000
 UH7  C13  C8   C7   119.82  3.000
 UH7  H5   C10  C9   119.98  3.000
 UH7  H5   C10  C11  119.35  3.000
 UH7  C9   C10  C11  120.67  3.000
 UH7  H6   C13  C12  120.15  3.000
 UH7  H6   C13  C8   120.15  3.000
 UH7  C12  C13  C8   119.71  3.000
 UH7  C11  C12  CL   119.42  3.000
 UH7  C11  C12  C13  121.53  3.000
 UH7  CL   C12  C13  119.05  3.000
 UH7  H7   C11  C12  120.78  3.000
 UH7  H7   C11  C10  120.75  3.000
 UH7  C12  C11  C10  118.47  3.000
 UH7  H8   C9   C10  119.69  3.000
 UH7  H8   C9   C8   119.86  3.000
 UH7  C10  C9   C8   120.45  3.000
 UH7  C2   C1   C    121.72  3.000
 UH7  C    C1   C5   121.46  3.000
 UH7  C2   C1   C5   116.82  3.000
 UH7  H11  C    H10  108.28  3.000
 UH7  H11  C    H9   107.49  3.000
 UH7  H10  C    H9   107.14  3.000
 UH7  H11  C    C1   111.03  3.000
 UH7  H10  C    C1   111.20  3.000
 UH7  H9   C    C1   111.53  3.000
 UH7  C3   N    C4   117.78  3.000
 UH7  H12  C3   C2   120.15  3.000
 UH7  H12  C3   N    116.75  3.000
 UH7  C2   C3   N    123.10  3.000
 UH7  H13  C2   C3   119.90  3.000
 UH7  H13  C2   C1   120.27  3.000
 UH7  C3   C2   C1   119.82  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
 UH7  CONST_01  C2   C3   N    C4     0.00   0.0  0
 UH7  CONST_02  C2   C1   C5   C4     0.00   0.0  0
 UH7  CONST_03  C3   N    C4   C5     0.00   0.0  0
 UH7  CONST_04  C3   C2   C1   C5     0.00   0.0  0
 UH7  CONST_05  C11  C12  C13  C8     0.00   0.0  0
 UH7  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 UH7  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 UH7  CONST_08  C13  C8   C9   C10    0.00   0.0  0
 UH7  CONST_09  C9   C8   C13  C12    0.00   0.0  0
 UH7  CONST_10  C9   C10  C11  C12    0.00   0.0  0
 UH7  CONST_11  N    C3   C2   C1     0.00   0.0  0
 UH7  CONST_12  N    C4   C5   C1     0.00   0.0  0
 UH7  CONST_13  N    C4   C5   N1   180.00   0.0  0
 UH7  CONST_14  C2   C1   C5   N1   180.00   0.0  0
 UH7  CONST_15  C    C1   C5   C4   180.00   0.0  0
 UH7  CONST_16  C12  C13  C8   C7   180.00   0.0  0
 UH7  CONST_17  C10  C9   C8   C7   180.00   0.0  0
 UH7  CONST_18  CL   C12  C13  C8   180.00   0.0  0
 UH7  CONST_19  CL   C12  C11  C10  180.00   0.0  0
 UH7  CONST_20  C3   C2   C1   C    180.00   0.0  0
 UH7  CONST_21  H12  C3   N    C4   180.00   0.0  0
 UH7  CONST_22  H13  C2   C1   C5   180.00   0.0  0
 UH7  CONST_23  H5   C10  C9   C8   180.00   0.0  0
 UH7  CONST_24  H7   C11  C12  C13  180.00   0.0  0
 UH7  CONST_25  H8   C9   C8   C13  180.00   0.0  0
 UH7  CONST_26  H6   C13  C12  C11  180.00   0.0  0
 UH7  CONST_27  H2   C4   C5   C1   180.00   0.0  0
 UH7  CONST_31  O    C6   N1   C5     0.00   0.0  0
 UH7  CONST_32  C7   C6   N1   C5   180.00   0.0  0
 UH7  Var_01    C13  C8   C7   C6   -95.90  30.0  2
 UH7  Var_02    H9   C    C1   C5   -65.15  30.0  2
 UH7  Var_03    C8   C7   C6   N1   152.56  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
 UH7  plan-1  C7   0.020
 UH7  plan-1  C8   0.020
 UH7  plan-1  C10  0.020
 UH7  plan-1  C13  0.020
 UH7  plan-1  C12  0.020
 UH7  plan-1  C11  0.020
 UH7  plan-1  C9   0.020
 UH7  plan-1  H5   0.020
 UH7  plan-1  H6   0.020
 UH7  plan-1  H7   0.020
 UH7  plan-1  H8   0.020
 UH7  plan-1  CL   0.020
 UH7  plan-2  N1   0.020
 UH7  plan-2  C4   0.020
 UH7  plan-2  C5   0.020
 UH7  plan-2  C1   0.020
 UH7  plan-2  C    0.020
 UH7  plan-2  N    0.020
 UH7  plan-2  C3   0.020
 UH7  plan-2  C2   0.020
 UH7  plan-2  H2   0.020
 UH7  plan-2  H12  0.020
 UH7  plan-2  H13  0.020
 UH7  plan-3  N1   0.020
 UH7  plan-3  C5   0.020
 UH7  plan-3  C6   0.020
 UH7  plan-3  C7   0.020
 UH7  plan-3  O    0.020
 UH7  plan-3  H1   0.020

