# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:02:41 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
#
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
 AFW  AFW  '[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine'  ligand  34  21  .  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_AFW
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
 AFW  C2   C   CR16  0  -0.373   2.0686   2.0142   0.5436
 AFW  C4   C   CR6   0  -0.215   2.6888  -0.2789   0.1621
 AFW  C5   C   CR16  0  -0.291   1.3419  -0.6327   0.1741
 AFW  C6   C   CR6   0  -0.049   0.3551   0.3166   0.3572
 AFW  C7   C   CR6   0   0.155  -1.0668  -0.0876   0.4044
 AFW  F2   F   F     0  -0.306   4.9554  -0.9220   0.1605
 AFW  C14  C   CT    0   1.051   3.7119  -1.3273  -0.1194
 AFW  F    F   F     0  -0.315   3.4959  -2.4461   0.5891
 AFW  F1   F   F     0  -0.317   3.7082  -1.6964  -1.4114
 AFW  C3   C   CR16  0  -0.274   3.0437   1.0461   0.3507
 AFW  C1   C   CR6   0   0.389   0.7227   1.6587   0.5557
 AFW  O    O   O2    0  -0.449  -0.2801   2.5167   0.7568
 AFW  C    C   CH3   0  -0.441   0.0123   3.8966   0.8843
 AFW  C13  C   CR6   0  -0.090  -1.9873   0.2885  -0.5746
 AFW  CL   CL  CL    0  -0.132  -1.4626   1.2587  -1.9125
 AFW  C12  C   CR16  0  -0.223  -3.3072  -0.1204  -0.5330
 AFW  C10  C   CR6   0   0.081  -3.7583  -0.9247   0.5106
 AFW  C11  C   CH2   0  -0.348  -5.2053  -1.3439   0.5719
 AFW  N    N   NH2   0  -0.791  -5.6752  -1.8294  -0.7142
 AFW  C9   C   CR16  0  -0.288  -2.8530  -1.3134   1.4897
 AFW  C8   C   CR16  0  -0.294  -1.5308  -0.8976   1.4351
 AFW  H1   H   HCR6  0   0.291   2.3827   3.0365   0.7006
 AFW  H2   H   HCR6  0   0.272   1.0408  -1.6634   0.0288
 AFW  H3   H   HCR6  0   0.275   4.0804   1.3534   0.3522
 AFW  H4   H   HCH3  0   0.264  -0.9406   4.4031   1.0112
 AFW  H5   H   HCH3  0   0.234   0.6387   4.1007   1.7554
 AFW  H6   H   HCH3  0   0.235   0.5053   4.2860  -0.0096
 AFW  H7   H   HCR6  0   0.269  -3.9923   0.1754  -1.3168
 AFW  H8   H   HCH2  0   0.220  -5.3267  -2.0595   1.3945
 AFW  H9   H   HCH2  0   0.244  -5.8062  -0.4700   0.8395
 AFW  H10  H   HNH2  0   0.345  -5.2672  -2.7360  -0.9041
 AFW  H11  H   HNH2  0   0.355  -6.6752  -1.9753  -0.6719
 AFW  H13  H   HCR6  0   0.256  -3.1788  -1.9453   2.3074
 AFW  H14  H   HCR6  0   0.259  -0.8378  -1.2128   2.2053

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
 AFW  C    O    single    1.416  0.020  1.416
 AFW  O    C1   single    1.335  0.020  1.335
 AFW  N    C11  single    1.453  0.020  1.453
 AFW  CL   C13  single    1.734  0.020  1.734
 AFW  C11  C10  single    1.508  0.020  1.508
 AFW  C1   C2   aromatic  1.392  0.020  1.392
 AFW  C1   C6   aromatic  1.406  0.020  1.406
 AFW  C12  C13  aromatic  1.382  0.020  1.382
 AFW  C12  C10  aromatic  1.393  0.020  1.393
 AFW  C2   C3   aromatic  1.388  0.020  1.388
 AFW  C13  C7   aromatic  1.395  0.020  1.395
 AFW  C10  C9   aromatic  1.389  0.020  1.389
 AFW  C7   C6   single    1.479  0.020  1.479
 AFW  C7   C8   aromatic  1.391  0.020  1.391
 AFW  C9   C8   aromatic  1.387  0.020  1.387
 AFW  C6   C5   aromatic  1.381  0.020  1.381
 AFW  C3   C4   aromatic  1.385  0.020  1.385
 AFW  C5   C4   aromatic  1.393  0.020  1.393
 AFW  C4   C14  single    1.492  0.020  1.492
 AFW  C14  F1   single    1.344  0.020  1.344
 AFW  C14  F    single    1.342  0.020  1.342
 AFW  C14  F2   single    1.338  0.020  1.338
 AFW  C2   H1   single    0.930  0.020  1.080
 AFW  C5   H2   single    0.930  0.020  1.080
 AFW  C3   H3   single    0.930  0.020  1.080
 AFW  C    H4   single    0.970  0.020  1.090
 AFW  C    H5   single    0.970  0.020  1.090
 AFW  C    H6   single    0.970  0.020  1.090
 AFW  C12  H7   single    0.930  0.020  1.080
 AFW  C11  H8   single    0.970  0.020  1.090
 AFW  C11  H9   single    0.970  0.020  1.090
 AFW  N    H10  single    0.890  0.020  1.040
 AFW  N    H11  single    0.890  0.020  1.040
 AFW  C9   H13  single    0.930  0.020  1.080
 AFW  C8   H14  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
 AFW  H1   C2   C1   121.41  3.000
 AFW  H1   C2   C3   118.42  3.000
 AFW  C1   C2   C3   120.16  3.000
 AFW  C3   C4   C14  121.50  3.000
 AFW  C14  C4   C5   119.10  3.000
 AFW  C3   C4   C5   119.33  3.000
 AFW  H2   C5   C6   118.23  3.000
 AFW  H2   C5   C4   120.61  3.000
 AFW  C6   C5   C4   121.16  3.000
 AFW  C1   C6   C7   120.52  3.000
 AFW  C7   C6   C5   120.21  3.000
 AFW  C1   C6   C5   119.21  3.000
 AFW  C8   C7   C13  117.18  3.000
 AFW  C8   C7   C6   120.24  3.000
 AFW  C13  C7   C6   122.56  3.000
 AFW  F1   C14  F    106.16  3.000
 AFW  F    C14  F2   106.97  3.000
 AFW  F1   C14  F2   106.68  3.000
 AFW  F2   C14  C4   112.65  3.000
 AFW  F    C14  C4   112.09  3.000
 AFW  F1   C14  C4   111.88  3.000
 AFW  H3   C3   C4   121.19  3.000
 AFW  H3   C3   C2   118.38  3.000
 AFW  C4   C3   C2   120.43  3.000
 AFW  O    C1   C6   116.00  3.000
 AFW  C6   C1   C2   119.70  3.000
 AFW  O    C1   C2   124.30  3.000
 AFW  C    O    C1   118.98  3.000
 AFW  H6   C    H5   109.10  3.000
 AFW  H6   C    H4   108.97  3.000
 AFW  H5   C    H4   108.83  3.000
 AFW  H6   C    O    111.52  3.000
 AFW  H5   C    O    111.86  3.000
 AFW  H4   C    O    106.47  3.000
 AFW  C12  C13  CL   118.53  3.000
 AFW  C12  C13  C7   121.94  3.000
 AFW  CL   C13  C7   119.50  3.000
 AFW  H7   C12  C10  119.71  3.000
 AFW  H7   C12  C13  120.12  3.000
 AFW  C10  C12  C13  120.17  3.000
 AFW  C9   C10  C11  121.27  3.000
 AFW  C9   C10  C12  118.60  3.000
 AFW  C11  C10  C12  120.12  3.000
 AFW  H9   C11  H8   106.07  3.000
 AFW  H9   C11  N    107.81  3.000
 AFW  H8   C11  N    114.20  3.000
 AFW  H9   C11  C10  108.37  3.000
 AFW  H8   C11  C10  108.55  3.000
 AFW  N    C11  C10  111.55  3.000
 AFW  H11  N    H10  106.09  3.000
 AFW  H11  N    C11  109.33  3.000
 AFW  H10  N    C11  109.58  3.000
 AFW  H13  C9   C8   119.42  3.000
 AFW  H13  C9   C10  119.94  3.000
 AFW  C8   C9   C10  120.64  3.000
 AFW  H14  C8   C9   119.65  3.000
 AFW  H14  C8   C7   118.89  3.000
 AFW  C9   C8   C7   121.46  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
 AFW  CONST_01  C7   C6   C1   C2   180.00   0.0  0
 AFW  CONST_02  C5   C6   C1   C2     0.00   0.0  0
 AFW  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 AFW  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 AFW  CONST_05  C1   C6   C5   C4     0.00   0.0  0
 AFW  CONST_06  C7   C6   C5   C4   180.00   0.0  0
 AFW  CONST_09  C3   C2   C1   C6     0.00   0.0  0
 AFW  CONST_10  C12  C13  C7   C6   180.00   0.0  0
 AFW  CONST_11  C9   C8   C7   C6   180.00   0.0  0
 AFW  CONST_12  C3   C4   C5   C6     0.00   0.0  0
 AFW  CONST_13  C10  C12  C13  C7     0.00   0.0  0
 AFW  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 AFW  CONST_17  C9   C10  C12  C13    0.00   0.0  0
 AFW  CONST_18  C9   C8   C7   C13    0.00   0.0  0
 AFW  CONST_19  C8   C7   C13  C12    0.00   0.0  0
 AFW  CONST_20  C8   C9   C10  C12    0.00   0.0  0
 AFW  CONST_21  C14  C4   C3   C2   180.00   0.0  0
 AFW  CONST_22  O    C1   C6   C5   180.00   0.0  0
 AFW  CONST_23  CL   C13  C7   C6     0.00   0.0  0
 AFW  CONST_24  C14  C4   C5   C6   180.00   0.0  0
 AFW  CONST_25  O    C1   C6   C7     0.00   0.0  0
 AFW  CONST_26  O    C1   C2   C3   180.00   0.0  0
 AFW  CONST_27  C11  C10  C12  C13  180.00   0.0  0
 AFW  CONST_28  C10  C12  C13  CL   180.00   0.0  0
 AFW  CONST_29  C8   C7   C13  CL   180.00   0.0  0
 AFW  CONST_30  C8   C9   C10  C11  180.00   0.0  0
 AFW  CONST_31  H1   C2   C3   C4   180.00   0.0  0
 AFW  CONST_32  H3   C3   C4   C5   180.00   0.0  0
 AFW  CONST_33  H14  C8   C7   C6     0.00   0.0  0
 AFW  CONST_34  H7   C12  C13  C7   180.00   0.0  0
 AFW  CONST_35  H2   C5   C6   C7     0.00   0.0  0
 AFW  CONST_36  H13  C9   C8   C7   180.00   0.0  0
 AFW  Var_01    F1   C14  C4   C5    72.38  30.0  2
 AFW  Var_02    N    C11  C10  C12   46.87  30.0  2
 AFW  Var_03    H4   C    O    C1   178.43  30.0  3
 AFW  Var_04    H10  N    C11  C10   72.16  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
 AFW  plan-1  C2   0.020
 AFW  plan-1  C4   0.020
 AFW  plan-1  C5   0.020
 AFW  plan-1  C6   0.020
 AFW  plan-1  C7   0.020
 AFW  plan-1  C14  0.020
 AFW  plan-1  C3   0.020
 AFW  plan-1  C1   0.020
 AFW  plan-1  O    0.020
 AFW  plan-1  H1   0.020
 AFW  plan-1  H2   0.020
 AFW  plan-1  H3   0.020
 AFW  plan-2  C6   0.020
 AFW  plan-2  C7   0.020
 AFW  plan-2  C13  0.020
 AFW  plan-2  CL   0.020
 AFW  plan-2  C12  0.020
 AFW  plan-2  C10  0.020
 AFW  plan-2  C11  0.020
 AFW  plan-2  C9   0.020
 AFW  plan-2  C8   0.020
 AFW  plan-2  H7   0.020
 AFW  plan-2  H13  0.020
 AFW  plan-2  H14  0.020

