# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:02:14 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2,4-dichloro-N-(pyridin-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2
#
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
 W77  W77  2,4-dichloro-N-(pyridin-3-yl)benzamide  ligand  25  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W77
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
 W77  C    C   CR16  0  -0.312  -5.0455   0.4562  -0.5627
 W77  N    N   N     0  -0.387  -4.9210  -1.5306   0.7368
 W77  O    O   O     0  -0.434  -0.9068   1.3846  -1.0841
 W77  CL   CL  CL    0  -0.097   1.3048   2.4339   0.8075
 W77  C1   C   CR16  0  -0.209  -3.6634   0.5636  -0.5992
 W77  CL1  CL  CL    0  -0.101   5.1087  -1.2667   0.1751
 W77  C2   C   CR6   0   0.288  -2.9122  -0.4115   0.0526
 W77  C3   C   CR16  0  -0.141  -3.6050  -1.4364   0.7049
 W77  C4   C   CR16  0  -0.081  -5.6343  -0.5992   0.1121
 W77  C5   C   C     0   0.510  -0.6218   0.3909  -0.4475
 W77  C6   C   CR6   0   0.018   0.8004  -0.0248  -0.2326
 W77  C7   C   CR16  0  -0.286   1.2123  -1.3002  -0.6074
 W77  C8   C   CR16  0  -0.188   2.5343  -1.6957  -0.4932
 W77  C9   C   CR6   0  -0.049   3.4555  -0.7970   0.0182
 W77  C10  C   CR16  0  -0.149   3.0791   0.4774   0.4126
 W77  C11  C   CR6   0  -0.086   1.7535   0.8545   0.2749
 W77  H    H   HCR6  0   0.276  -5.6591   1.1964  -1.0575
 W77  H1   H   HCR6  0   0.297  -3.1983   1.3854  -1.1174
 W77  HN1  H   HNH1  0   0.427  -1.1401  -1.2087   0.6695
 W77  H3   H   HCR6  0   0.275  -3.0485  -2.2138   1.2214
 W77  H4   H   HCR6  0   0.266  -6.7125  -0.6992   0.1523
 W77  H7   H   HCR6  0   0.291   0.4917  -1.9980  -1.0149
 W77  H8   H   HCR6  0   0.295   2.8370  -2.6863  -0.8009
 W77  H10  H   HCR6  0   0.308   3.8042   1.1669   0.8220
 W77  N1   N   NH1   0  -0.732  -1.5194  -0.4554   0.1137

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
 W77  C4   C    aromatic  1.384  0.020  1.384
 W77  C1   C    aromatic  1.387  0.020  1.387
 W77  C    H    single    0.930  0.020  1.080
 W77  C3   N    aromatic  1.320  0.020  1.320
 W77  N    C4   aromatic  1.329  0.020  1.329
 W77  C5   O    double    1.214  0.020  1.214
 W77  CL   C11  single    1.726  0.020  1.726
 W77  C2   C1   aromatic  1.393  0.020  1.393
 W77  C1   H1   single    0.930  0.020  1.080
 W77  N1   C5   single    1.355  0.020  1.355
 W77  N1   C2   single    1.395  0.020  1.395
 W77  N1   HN1  single    0.860  0.020  1.020
 W77  CL1  C9   single    1.726  0.020  1.726
 W77  C3   C2   aromatic  1.399  0.020  1.399
 W77  C3   H3   single    0.930  0.020  1.080
 W77  C4   H4   single    0.930  0.020  1.080
 W77  C6   C5   single    1.497  0.020  1.497
 W77  C11  C6   aromatic  1.393  0.020  1.393
 W77  C6   C7   aromatic  1.392  0.020  1.392
 W77  C8   C7   aromatic  1.385  0.020  1.385
 W77  C7   H7   single    0.930  0.020  1.080
 W77  C9   C8   aromatic  1.385  0.020  1.385
 W77  C8   H8   single    0.930  0.020  1.080
 W77  C10  C9   aromatic  1.386  0.020  1.386
 W77  C10  C11  aromatic  1.385  0.020  1.385
 W77  C10  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
 W77  H    C    C4   120.25  3.000
 W77  H    C    C1   120.03  3.000
 W77  C4   C    C1   119.72  3.000
 W77  C4   N    C3   118.28  3.000
 W77  H1   C1   C2   121.76  3.000
 W77  H1   C1   C    120.14  3.000
 W77  C2   C1   C    118.10  3.000
 W77  C3   C2   N1   116.81  3.000
 W77  C3   C2   C1   117.66  3.000
 W77  N1   C2   C1   125.53  3.000
 W77  H3   C3   C2   119.49  3.000
 W77  H3   C3   N    116.62  3.000
 W77  C2   C3   N    123.88  3.000
 W77  H4   C4   N    116.86  3.000
 W77  H4   C4   C    120.78  3.000
 W77  N    C4   C    122.36  3.000
 W77  C6   C5   N1   113.35  3.000
 W77  C6   C5   O    121.70  3.000
 W77  N1   C5   O    124.94  3.000
 W77  C11  C6   C7   118.31  3.000
 W77  C7   C6   C5   119.80  3.000
 W77  C11  C6   C5   121.81  3.000
 W77  H7   C7   C8   118.84  3.000
 W77  H7   C7   C6   119.67  3.000
 W77  C8   C7   C6   121.47  3.000
 W77  H8   C8   C9   120.91  3.000
 W77  H8   C8   C7   120.39  3.000
 W77  C9   C8   C7   118.70  3.000
 W77  C10  C9   C8   121.40  3.000
 W77  C10  C9   CL1  118.98  3.000
 W77  C8   C9   CL1  119.62  3.000
 W77  H10  C10  C11  120.39  3.000
 W77  H10  C10  C9   120.80  3.000
 W77  C11  C10  C9   118.81  3.000
 W77  C10  C11  C6   121.29  3.000
 W77  C10  C11  CL   117.86  3.000
 W77  C6   C11  CL   120.82  3.000
 W77  HN1  N1   C5   116.41  3.000
 W77  HN1  N1   C2   115.00  3.000
 W77  C5   N1   C2   128.58  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
 W77  CONST_01  C3   N    C4   C      0.00   0.0  0
 W77  CONST_02  C3   C2   C1   C      0.00   0.0  0
 W77  CONST_03  C1   C2   C3   N      0.00   0.0  0
 W77  CONST_04  C1   C    C4   N      0.00   0.0  0
 W77  CONST_05  C4   C    C1   C2     0.00   0.0  0
 W77  CONST_06  C4   N    C3   C2     0.00   0.0  0
 W77  CONST_07  C9   C10  C11  C6     0.00   0.0  0
 W77  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 W77  CONST_09  C10  C11  C6   C7     0.00   0.0  0
 W77  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 W77  CONST_11  C11  C6   C7   C8     0.00   0.0  0
 W77  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 W77  CONST_13  N1   C2   C1   C    180.00   0.0  0
 W77  CONST_14  N1   C2   C3   N    180.00   0.0  0
 W77  CONST_15  C7   C6   C11  CL   180.00   0.0  0
 W77  CONST_16  C9   C10  C11  CL   180.00   0.0  0
 W77  CONST_17  C7   C8   C9   CL1  180.00   0.0  0
 W77  CONST_18  C11  C10  C9   CL1  180.00   0.0  0
 W77  CONST_19  C10  C11  C6   C5   180.00   0.0  0
 W77  CONST_20  C8   C7   C6   C5   180.00   0.0  0
 W77  CONST_21  H    C    C4   N    180.00   0.0  0
 W77  CONST_22  H4   C4   C    C1   180.00   0.0  0
 W77  CONST_23  H3   C3   C2   C1   180.00   0.0  0
 W77  CONST_24  H1   C1   C2   C3   180.00   0.0  0
 W77  CONST_25  H10  C10  C11  C6   180.00   0.0  0
 W77  CONST_26  H8   C8   C7   C6   180.00   0.0  0
 W77  CONST_27  H7   C7   C8   C9   180.00   0.0  0
 W77  CONST_28  C6   C5   N1   C2   180.00   0.0  0
 W77  CONST_29  C5   N1   C2   C1     0.00   0.0  0
 W77  CONST_30  C5   N1   C2   C3   180.00   0.0  0
 W77  CONST_31  HN1  N1   C2   C1   180.00   0.0  0
 W77  CONST_32  C2   N1   C5   O      0.00   0.0  0
 W77  Var_01    C11  C6   C5   O     52.31  30.0  2

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
 W77  plan-1  C    0.020
 W77  plan-1  N    0.020
 W77  plan-1  C1   0.020
 W77  plan-1  C2   0.020
 W77  plan-1  C3   0.020
 W77  plan-1  C4   0.020
 W77  plan-1  H    0.020
 W77  plan-1  H1   0.020
 W77  plan-1  H3   0.020
 W77  plan-1  H4   0.020
 W77  plan-1  N1   0.020
 W77  plan-2  CL   0.020
 W77  plan-2  CL1  0.020
 W77  plan-2  C5   0.020
 W77  plan-2  C6   0.020
 W77  plan-2  C7   0.020
 W77  plan-2  C8   0.020
 W77  plan-2  C9   0.020
 W77  plan-2  C10  0.020
 W77  plan-2  C11  0.020
 W77  plan-2  H7   0.020
 W77  plan-2  H8   0.020
 W77  plan-2  H10  0.020
 W77  plan-3  O    0.020
 W77  plan-3  C2   0.020
 W77  plan-3  C5   0.020
 W77  plan-3  C6   0.020
 W77  plan-3  HN1  0.020
 W77  plan-3  N1   0.020

