# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:22:55 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(c(Cl)c1)c2ccccc2F
#
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
 A4T  A4T  '[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine'  ligand  27  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A4T
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
 A4T  C1   C   CR6   0   0.062  -2.8724  -0.5003   0.2771
 A4T  C2   C   CR16  0  -0.277  -2.1195  -1.5699   0.7531
 A4T  C3   C   CR16  0  -0.295  -0.7399  -1.5694   0.6420
 A4T  C4   C   CR6   0   0.160  -0.0582  -0.5105   0.0443
 A4T  C5   C   CR6   0  -0.163   1.4126  -0.5602  -0.0843
 A4T  C6   C   CR16  0  -0.267   2.0346  -1.5657  -0.8221
 A4T  C8   C   CR16  0  -0.245   4.2033  -0.6875  -0.2783
 A4T  C9   C   CR16  0  -0.404   3.6098   0.3181   0.4727
 A4T  C11  C   CR6   0  -0.096  -0.8277   0.5428  -0.4422
 A4T  C12  C   CR16  0  -0.235  -2.2091   0.5582  -0.3314
 A4T  CL   CL  CL    0  -0.132  -0.0575   1.8669  -1.2574
 A4T  C    C   CH2   0  -0.330  -4.3710  -0.4932   0.4460
 A4T  N    N   NH2   0  -0.795  -5.0375   0.3654  -0.5127
 A4T  C10  C   CR6   0   0.532   2.2325   0.3585   0.5560
 A4T  F    F   F     0  -0.303   1.6618   1.3162   1.3020
 A4T  C7   C   CR16  0  -0.258   3.4169  -1.6323  -0.9228
 A4T  H1   H   HCR6  0   0.255  -2.6151  -2.4140   1.2169
 A4T  H2   H   HCR6  0   0.262  -0.1716  -2.4069   1.0266
 A4T  H3   H   HCR6  0   0.266   1.4202  -2.2999  -1.3277
 A4T  H4   H   HCR6  0   0.270   5.2816  -0.7306  -0.3535
 A4T  H5   H   HCR6  0   0.281   4.2063   1.0565   0.9924
 A4T  H6   H   HCR6  0   0.272  -2.7772   1.3886  -0.7279
 A4T  H7   H   HCH2  0   0.221  -4.7219  -1.5337   0.4366
 A4T  H8   H   HCH2  0   0.250  -4.5956  -0.1155   1.4478
 A4T  H9   H   HNH2  0   0.347  -5.0364  -0.0736  -1.4247
 A4T  H10  H   HNH2  0   0.359  -6.0089   0.4662  -0.2505
 A4T  H12  H   HCR6  0   0.264   3.8774  -2.4193  -1.5045

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
 A4T  F    C10  single    1.341  0.020  1.341
 A4T  C9   C10  aromatic  1.380  0.020  1.380
 A4T  C9   C8   aromatic  1.388  0.020  1.388
 A4T  C10  C5   aromatic  1.388  0.020  1.388
 A4T  C3   C2   aromatic  1.384  0.020  1.384
 A4T  C3   C4   aromatic  1.394  0.020  1.394
 A4T  C2   C1   aromatic  1.392  0.020  1.392
 A4T  C8   C7   aromatic  1.388  0.020  1.388
 A4T  C5   C4   single    1.477  0.020  1.477
 A4T  C5   C6   aromatic  1.394  0.020  1.394
 A4T  C4   C11  aromatic  1.392  0.020  1.392
 A4T  C7   C6   aromatic  1.388  0.020  1.388
 A4T  C1   C    single    1.508  0.020  1.508
 A4T  C1   C12  aromatic  1.389  0.020  1.389
 A4T  C    N    single    1.449  0.020  1.449
 A4T  C11  C12  aromatic  1.386  0.020  1.386
 A4T  C11  CL   single    1.735  0.020  1.735
 A4T  C2   H1   single    0.930  0.020  1.080
 A4T  C3   H2   single    0.930  0.020  1.080
 A4T  C6   H3   single    0.930  0.020  1.080
 A4T  C8   H4   single    0.930  0.020  1.080
 A4T  C9   H5   single    0.930  0.020  1.080
 A4T  C12  H6   single    0.930  0.020  1.080
 A4T  C    H7   single    0.970  0.020  1.090
 A4T  C    H8   single    0.970  0.020  1.090
 A4T  N    H9   single    0.890  0.020  1.040
 A4T  N    H10  single    0.890  0.020  1.040
 A4T  C7   H12  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
 A4T  C    C1   C12  121.32  3.000
 A4T  C12  C1   C2   118.49  3.000
 A4T  C    C1   C2   120.19  3.000
 A4T  H1   C2   C3   119.39  3.000
 A4T  H1   C2   C1   119.85  3.000
 A4T  C3   C2   C1   120.76  3.000
 A4T  H2   C3   C4   118.90  3.000
 A4T  H2   C3   C2   119.63  3.000
 A4T  C4   C3   C2   121.48  3.000
 A4T  C11  C4   C5   123.05  3.000
 A4T  C11  C4   C3   117.02  3.000
 A4T  C5   C4   C3   119.91  3.000
 A4T  C10  C5   C6   117.26  3.000
 A4T  C6   C5   C4   120.98  3.000
 A4T  C10  C5   C4   121.72  3.000
 A4T  H3   C6   C7   119.92  3.000
 A4T  H3   C6   C5   118.89  3.000
 A4T  C7   C6   C5   121.18  3.000
 A4T  H4   C8   C7   120.35  3.000
 A4T  H4   C8   C9   119.51  3.000
 A4T  C7   C8   C9   120.14  3.000
 A4T  H5   C9   C10  120.07  3.000
 A4T  H5   C9   C8   121.22  3.000
 A4T  C10  C9   C8   118.71  3.000
 A4T  CL   C11  C12  118.13  3.000
 A4T  CL   C11  C4   119.74  3.000
 A4T  C12  C11  C4   122.10  3.000
 A4T  H6   C12  C11  120.18  3.000
 A4T  H6   C12  C1   119.66  3.000
 A4T  C11  C12  C1   120.16  3.000
 A4T  H8   C    H7   105.62  3.000
 A4T  H8   C    N    107.87  3.000
 A4T  H7   C    N    114.13  3.000
 A4T  H8   C    C1   107.95  3.000
 A4T  H7   C    C1   108.19  3.000
 A4T  N    C    C1   112.68  3.000
 A4T  H10  N    H9   106.14  3.000
 A4T  H10  N    C    109.22  3.000
 A4T  H9   N    C    109.79  3.000
 A4T  F    C10  C9   118.62  3.000
 A4T  C9   C10  C5   122.84  3.000
 A4T  F    C10  C5   118.54  3.000
 A4T  H12  C7   C8   120.25  3.000
 A4T  H12  C7   C6   119.88  3.000
 A4T  C8   C7   C6   119.87  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
 A4T  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 A4T  CONST_02  C4   C11  C12  C1      0.00   0.0  0
 A4T  CONST_03  C5   C4   C3   C2    180.00   0.0  0
 A4T  CONST_04  C11  C4   C3   C2      0.00   0.0  0
 A4T  CONST_05  C11  C12  C1   C2      0.00   0.0  0
 A4T  CONST_06  C12  C1   C2   C3      0.00   0.0  0
 A4T  CONST_09  C12  C11  C4   C3      0.00   0.0  0
 A4T  CONST_10  C9   C10  C5   C4    180.00   0.0  0
 A4T  CONST_11  C7   C6   C5   C4    180.00   0.0  0
 A4T  CONST_12  C8   C9   C10  C5      0.00   0.0  0
 A4T  CONST_13  C12  C11  C4   C5    180.00   0.0  0
 A4T  CONST_14  C8   C7   C6   C5      0.00   0.0  0
 A4T  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 A4T  CONST_17  C9   C8   C7   C6      0.00   0.0  0
 A4T  CONST_19  C7   C8   C9   C10     0.00   0.0  0
 A4T  CONST_20  C7   C6   C5   C10     0.00   0.0  0
 A4T  CONST_21  CL   C11  C12  C1    180.00   0.0  0
 A4T  CONST_22  C    C1   C2   C3    180.00   0.0  0
 A4T  CONST_23  CL   C11  C4   C3    180.00   0.0  0
 A4T  CONST_24  F    C10  C5   C4      0.00   0.0  0
 A4T  CONST_25  CL   C11  C4   C5      0.00   0.0  0
 A4T  CONST_26  F    C10  C5   C6    180.00   0.0  0
 A4T  CONST_27  F    C10  C9   C8    180.00   0.0  0
 A4T  CONST_28  C    C1   C12  C11   180.00   0.0  0
 A4T  CONST_29  H2   C3   C2   C1    180.00   0.0  0
 A4T  CONST_30  H6   C12  C1   C2    180.00   0.0  0
 A4T  CONST_31  H1   C2   C3   C4    180.00   0.0  0
 A4T  CONST_32  H3   C6   C5   C4      0.00   0.0  0
 A4T  CONST_33  H5   C9   C10  C5    180.00   0.0  0
 A4T  CONST_34  H12  C7   C6   C5    180.00   0.0  0
 A4T  CONST_35  H4   C8   C7   C6    180.00   0.0  0
 A4T  Var_01    N    C    C1   C2   -157.40  30.0  2
 A4T  Var_02    H9   N    C    C1     74.32  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
 A4T  plan-1  C1   0.020
 A4T  plan-1  C2   0.020
 A4T  plan-1  C3   0.020
 A4T  plan-1  C4   0.020
 A4T  plan-1  C5   0.020
 A4T  plan-1  C11  0.020
 A4T  plan-1  C12  0.020
 A4T  plan-1  CL   0.020
 A4T  plan-1  C    0.020
 A4T  plan-1  H1   0.020
 A4T  plan-1  H2   0.020
 A4T  plan-1  H6   0.020
 A4T  plan-2  C4   0.020
 A4T  plan-2  C5   0.020
 A4T  plan-2  C6   0.020
 A4T  plan-2  C8   0.020
 A4T  plan-2  C9   0.020
 A4T  plan-2  C10  0.020
 A4T  plan-2  F    0.020
 A4T  plan-2  C7   0.020
 A4T  plan-2  H3   0.020
 A4T  plan-2  H4   0.020
 A4T  plan-2  H5   0.020
 A4T  plan-2  H12  0.020

