# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:47:11 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-chloranyl-4-fluoranyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(F)c(Cl)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
 9TW  9TW  3-chloranyl-4-fluoranyl-benzamide  ligand  16  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TW
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
 9TW  C1   C   CR16  0  -0.211  -0.2167  -0.7669  -0.1847
 9TW  C2   C   CR6   0  -0.212   1.0995  -0.3449  -0.1010
 9TW  C3   C   CR6   0   0.622   1.3748   1.0019   0.0708
 9TW  C4   C   CR16  0  -0.387   0.3580   1.9329   0.1464
 9TW  C5   C   CR16  0  -0.233  -0.9550   1.5079   0.0504
 9TW  C6   C   CR6   0  -0.062  -1.2531   0.1567  -0.0985
 9TW  CL1  CL  CL    0  -0.078   2.3970  -1.4681  -0.2176
 9TW  F1   F   F     0  -0.286   2.6417   1.3987   0.1571
 9TW  C7   C   C     0   0.500  -2.6914  -0.2440  -0.1966
 9TW  O1   O   O     0  -0.405  -3.5372   0.5325  -0.5844
 9TW  N1   N   NH2   0  -0.810  -2.9667  -1.5235   0.1599
 9TW  H1   H   HCR6  0   0.256  -0.4114  -1.8189  -0.3439
 9TW  H2   H   HCR6  0   0.274   0.5972   2.9794   0.2766
 9TW  H3   H   HCR6  0   0.275  -1.7558   2.2320   0.0999
 9TW  H4   H   HNH2  0   0.378  -2.3374  -2.0424   0.7459
 9TW  H5   H   HNH2  0   0.380  -3.9338  -1.7991   0.1875

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
 9TW  C4  C5   aromatic  1.383  0.020  1.383
 9TW  C4  C3   aromatic  1.381  0.020  1.381
 9TW  C5  C6   aromatic  1.392  0.020  1.392
 9TW  F1  C3   single    1.330  0.020  1.330
 9TW  C3  C2   aromatic  1.385  0.020  1.385
 9TW  N1  C7   single    1.356  0.020  1.356
 9TW  C6  C7   single    1.496  0.020  1.496
 9TW  C6  C1   aromatic  1.391  0.020  1.391
 9TW  C7  O1   double    1.212  0.020  1.212
 9TW  C2  C1   aromatic  1.385  0.020  1.385
 9TW  C2  CL1  single    1.720  0.020  1.720
 9TW  C1  H1   single    0.930  0.020  1.080
 9TW  C4  H2   single    0.930  0.020  1.080
 9TW  C5  H3   single    0.930  0.020  1.080
 9TW  N1  H4   single    0.890  0.020  1.040
 9TW  N1  H5   single    0.890  0.020  1.040

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
 9TW  H1   C1  C6  121.39  3.000
 9TW  H1   C1  C2  118.45  3.000
 9TW  C6   C1  C2  120.14  3.000
 9TW  CL1  C2  C3  119.56  3.000
 9TW  CL1  C2  C1  120.92  3.000
 9TW  C3   C2  C1  119.51  3.000
 9TW  F1   C3  C4  119.78  3.000
 9TW  F1   C3  C2  119.16  3.000
 9TW  C4   C3  C2  121.06  3.000
 9TW  H2   C4  C5  121.04  3.000
 9TW  H2   C4  C3  119.75  3.000
 9TW  C5   C4  C3  119.21  3.000
 9TW  H3   C5  C6  119.78  3.000
 9TW  H3   C5  C4  119.62  3.000
 9TW  C6   C5  C4  120.60  3.000
 9TW  C7   C6  C5  118.23  3.000
 9TW  C7   C6  C1  122.30  3.000
 9TW  C5   C6  C1  119.46  3.000
 9TW  N1   C7  O1  123.15  3.000
 9TW  O1   C7  C6  121.35  3.000
 9TW  N1   C7  C6  115.50  3.000
 9TW  H5   N1  H4  116.41  3.000
 9TW  H5   N1  C7  117.43  3.000
 9TW  H4   N1  C7  120.90  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
 9TW  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 9TW  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 9TW  CONST_03  C5   C4  C3  C2    0.00   0.0  0
 9TW  CONST_04  C5   C6  C1  C2    0.00   0.0  0
 9TW  CONST_05  C6   C5  C4  C3    0.00   0.0  0
 9TW  CONST_06  C6   C1  C2  C3    0.00   0.0  0
 9TW  CONST_07  F1   C3  C2  C1  180.00   0.0  0
 9TW  CONST_08  C7   C6  C1  C2  180.00   0.0  0
 9TW  CONST_09  C7   C6  C5  C4  180.00   0.0  0
 9TW  CONST_10  CL1  C2  C3  C4  180.00   0.0  0
 9TW  CONST_11  F1   C3  C4  C5  180.00   0.0  0
 9TW  CONST_12  CL1  C2  C1  C6  180.00   0.0  0
 9TW  CONST_13  H3   C5  C6  C1  180.00   0.0  0
 9TW  CONST_14  H2   C4  C3  C2  180.00   0.0  0
 9TW  CONST_15  H1   C1  C2  C3  180.00   0.0  0
 9TW  CONST_17  H5   N1  C7  C6  180.00   0.0  0
 9TW  Var_01    N1   C7  C6  C1   25.47  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
 9TW  plan-1  C1   0.020
 9TW  plan-1  C2   0.020
 9TW  plan-1  C3   0.020
 9TW  plan-1  C4   0.020
 9TW  plan-1  C5   0.020
 9TW  plan-1  C6   0.020
 9TW  plan-1  CL1  0.020
 9TW  plan-1  F1   0.020
 9TW  plan-1  C7   0.020
 9TW  plan-1  H1   0.020
 9TW  plan-1  H2   0.020
 9TW  plan-1  H3   0.020
 9TW  plan-2  C6   0.020
 9TW  plan-2  C7   0.020
 9TW  plan-2  O1   0.020
 9TW  plan-2  N1   0.020
 9TW  plan-2  H4   0.020
 9TW  plan-2  H5   0.020

