# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:54:54 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: ~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(C)=O)c1ccc(Cl)cc1Cl
#
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
 GZQ  GZQ  ~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide  ligand  22  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GZQ
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
 GZQ  C4   C   CR16  0  -0.183   1.5358   0.8650  -0.1036
 GZQ  C5   C   CR6   0  -0.073   0.1615   0.7540   0.0310
 GZQ  C6   C   CR6   0   0.397  -0.4458  -0.4665   0.3140
 GZQ  C7   C   CH3   0  -0.540  -2.3850  -0.3618   1.8140
 GZQ  C8   C   C     0   0.498  -2.6128  -0.6427  -0.6446
 GZQ  C9   C   CH3   0  -0.799  -4.1030  -0.6117  -0.4377
 GZQ  C3   C   CR16  0  -0.283   0.3596  -1.5862   0.4619
 GZQ  CL2  CL  CL    0  -0.094  -0.8164   2.1628  -0.1525
 GZQ  C1   C   CR6   0  -0.044   2.3091  -0.2745   0.0510
 GZQ  CL1  CL  CL    0  -0.110   4.0257  -0.1490  -0.1123
 GZQ  C2   C   CR16  0  -0.209   1.7370  -1.5037   0.3358
 GZQ  N    N   NT    0  -0.545  -1.8459  -0.5620   0.4775
 GZQ  O    O   O     0  -0.480  -2.1038  -0.7356  -1.7493
 GZQ  H1   H   HCR6  0   0.305   1.9912   1.8202  -0.3247
 GZQ  H2   H   HCH3  0   0.249  -2.6985   0.6703   1.9816
 GZQ  H3   H   HCH3  0   0.261  -3.2300  -1.0213   1.9976
 GZQ  H4   H   HCH3  0   0.268  -1.6178  -0.6078   2.5437
 GZQ  H5   H   HCH3  0   0.272  -4.6039  -0.6681  -1.4003
 GZQ  H6   H   HCH3  0   0.270  -4.4411  -1.4467   0.1776
 GZQ  H7   H   HCH3  0   0.267  -4.4120   0.3068   0.0640
 GZQ  H8   H   HCR6  0   0.283  -0.1026  -2.5390   0.6845
 GZQ  H9   H   HCR6  0   0.290   2.3511  -2.3850   0.4556

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
 GZQ  CL1  C1   single    1.729  0.020  1.729
 GZQ  C1   C2   aromatic  1.385  0.020  1.385
 GZQ  C1   C4   aromatic  1.386  0.020  1.386
 GZQ  C2   C3   aromatic  1.386  0.020  1.386
 GZQ  C7   N    single    1.455  0.020  1.455
 GZQ  C4   C5   aromatic  1.385  0.020  1.385
 GZQ  C3   C6   aromatic  1.387  0.020  1.387
 GZQ  C5   C6   aromatic  1.392  0.020  1.392
 GZQ  C5   CL2  single    1.725  0.020  1.725
 GZQ  C6   N    single    1.413  0.020  1.413
 GZQ  N    C8   single    1.362  0.020  1.362
 GZQ  C8   O    double    1.220  0.020  1.220
 GZQ  C8   C9   single    1.505  0.020  1.505
 GZQ  C4   H1   single    0.930  0.020  1.080
 GZQ  C7   H2   single    0.970  0.020  1.090
 GZQ  C7   H3   single    0.970  0.020  1.090
 GZQ  C7   H4   single    0.970  0.020  1.090
 GZQ  C9   H5   single    0.970  0.020  1.090
 GZQ  C9   H6   single    0.970  0.020  1.090
 GZQ  C9   H7   single    0.970  0.020  1.090
 GZQ  C3   H8   single    0.930  0.020  1.080
 GZQ  C2   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
 GZQ  H1   C4  C1   120.95  3.000
 GZQ  H1   C4  C5   120.57  3.000
 GZQ  C1   C4  C5   118.48  3.000
 GZQ  CL2  C5  C6   119.36  3.000
 GZQ  CL2  C5  C4   119.13  3.000
 GZQ  C6   C5  C4   121.51  3.000
 GZQ  N    C6  C3   120.56  3.000
 GZQ  N    C6  C5   121.00  3.000
 GZQ  C3   C6  C5   118.43  3.000
 GZQ  H4   C7  H3   107.33  3.000
 GZQ  H4   C7  H2   108.28  3.000
 GZQ  H3   C7  H2   108.92  3.000
 GZQ  H4   C7  N    108.91  3.000
 GZQ  H3   C7  N    111.07  3.000
 GZQ  H2   C7  N    112.18  3.000
 GZQ  O    C8  N    121.05  3.000
 GZQ  O    C8  C9   122.64  3.000
 GZQ  N    C8  C9   116.31  3.000
 GZQ  H7   C9  H6   107.29  3.000
 GZQ  H7   C9  H5   108.69  3.000
 GZQ  H6   C9  H5   108.48  3.000
 GZQ  H7   C9  C8   111.16  3.000
 GZQ  H6   C9  C8   111.63  3.000
 GZQ  H5   C9  C8   109.49  3.000
 GZQ  H8   C3  C2   119.72  3.000
 GZQ  H8   C3  C6   118.99  3.000
 GZQ  C2   C3  C6   121.29  3.000
 GZQ  C2   C1  CL1  119.59  3.000
 GZQ  C2   C1  C4   121.47  3.000
 GZQ  CL1  C1  C4   118.94  3.000
 GZQ  H9   C2  C1   120.77  3.000
 GZQ  H9   C2  C3   120.41  3.000
 GZQ  C1   C2  C3   118.82  3.000
 GZQ  C8   N   C7   123.82  3.000
 GZQ  C8   N   C6   117.83  3.000
 GZQ  C7   N   C6   117.65  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
 GZQ  CONST_01  C3   C2  C1  C4     0.00   0.0  0
 GZQ  CONST_02  C3   C6  C5  C4     0.00   0.0  0
 GZQ  CONST_03  C2   C1  C4  C5     0.00   0.0  0
 GZQ  CONST_04  C2   C3  C6  C5     0.00   0.0  0
 GZQ  CONST_05  C1   C2  C3  C6     0.00   0.0  0
 GZQ  CONST_06  C1   C4  C5  C6     0.00   0.0  0
 GZQ  CONST_07  N    C6  C5  C4   180.00   0.0  0
 GZQ  CONST_08  CL1  C1  C4  C5   180.00   0.0  0
 GZQ  CONST_09  CL1  C1  C2  C3   180.00   0.0  0
 GZQ  CONST_10  CL2  C5  C6  C3   180.00   0.0  0
 GZQ  CONST_11  C1   C4  C5  CL2  180.00   0.0  0
 GZQ  CONST_12  N    C6  C3  C2   180.00   0.0  0
 GZQ  CONST_13  H9   C2  C1  C4   180.00   0.0  0
 GZQ  CONST_14  H8   C3  C6  C5   180.00   0.0  0
 GZQ  CONST_15  H1   C4  C5  C6   180.00   0.0  0
 GZQ  CONST_20  O    C8  N   C6     0.00   0.0  0
 GZQ  CONST_21  C9   C8  N   C6   180.00   0.0  0
 GZQ  CONST_22  O    C8  N   C7   180.00   0.0  0
 GZQ  CONST_23  C9   C8  N   C7     0.00   0.0  0
 GZQ  Var_01    H2   C7  N   C6    94.42  30.0  3
 GZQ  Var_02    H5   C9  C8  N    179.20  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
 GZQ  plan-1  C4   0.020
 GZQ  plan-1  C5   0.020
 GZQ  plan-1  C6   0.020
 GZQ  plan-1  C3   0.020
 GZQ  plan-1  CL2  0.020
 GZQ  plan-1  C1   0.020
 GZQ  plan-1  CL1  0.020
 GZQ  plan-1  C2   0.020
 GZQ  plan-1  N    0.020
 GZQ  plan-1  H1   0.020
 GZQ  plan-1  H8   0.020
 GZQ  plan-1  H9   0.020
 GZQ  plan-2  C6   0.020
 GZQ  plan-2  C7   0.020
 GZQ  plan-2  C8   0.020
 GZQ  plan-2  C9   0.020
 GZQ  plan-2  N    0.020
 GZQ  plan-2  O    0.020

