# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 05:47:49 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-[4-(trifluoromethoxy)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(OC(F)(F)F)cc1
#
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
 1FD  1FD  1-[4-(trifluoromethoxy)phenyl]methanamine  ligand  21  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1FD
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
 1FD  F3  F  F     0  -0.309  -2.4208   1.0931   0.4594
 1FD  C1  C  CT    0   1.099  -2.4495  -0.2356   0.3335
 1FD  F1  F  F     0  -0.246  -2.1919  -0.7402   1.5431
 1FD  F2  F  F     0  -0.407  -3.6750  -0.5957  -0.0117
 1FD  O   O  O2    0  -0.519  -1.6110  -0.6863  -0.6049
 1FD  C2  C  CR6   0   0.537  -0.2602  -0.3742  -0.4752
 1FD  C7  C  CR16  0  -0.410   0.2338   0.7555  -1.1026
 1FD  C6  C  CR16  0  -0.262   1.5902   1.0304  -1.0155
 1FD  C5  C  CR6   0  -0.028   2.4551   0.1923  -0.3175
 1FD  C8  C  CH2   0  -0.348   3.9331   0.4902  -0.2762
 1FD  N   N  NH2   0  -0.761   4.5516   0.0253   0.9506
 1FD  C4  C  CR16  0  -0.183   1.9270  -0.9366   0.3028
 1FD  C3  C  CR16  0  -0.382   0.5725  -1.2269   0.2278
 1FD  H1  H  HCR6  0   0.279  -0.4236   1.4096  -1.6601
 1FD  H2  H  HCR6  0   0.286   1.9766   1.9199  -1.4982
 1FD  H3  H  HCH2  0   0.182   4.4103  -0.0340  -1.1097
 1FD  H4  H  HCH2  0   0.230   4.0779   1.5606  -0.4759
 1FD  H5  H  HNH2  0   0.365   5.5551   0.1308   0.8835
 1FD  H6  H  HNH2  0   0.332   4.2567   0.6080   1.7240
 1FD  H8  H  HCR6  0   0.279   2.5829  -1.5939   0.8576
 1FD  H9  H  HCR6  0   0.264   0.1779  -2.1168   0.7003

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
 1FD  F2  C1  single    1.323  0.020  1.323
 1FD  F1  C1  single    1.336  0.020  1.336
 1FD  C1  O   single    1.337  0.020  1.337
 1FD  C1  F3  single    1.335  0.020  1.335
 1FD  O   C2  single    1.392  0.020  1.392
 1FD  C2  C3  aromatic  1.384  0.020  1.384
 1FD  C2  C7  aromatic  1.383  0.020  1.383
 1FD  C3  C4  aromatic  1.387  0.020  1.387
 1FD  C7  C6  aromatic  1.387  0.020  1.387
 1FD  C4  C5  aromatic  1.392  0.020  1.392
 1FD  C6  C5  aromatic  1.392  0.020  1.392
 1FD  C5  C8  single    1.508  0.020  1.508
 1FD  C8  N   single    1.450  0.020  1.450
 1FD  C7  H1  single    0.930  0.020  1.080
 1FD  C6  H2  single    0.930  0.020  1.080
 1FD  C8  H3  single    0.970  0.020  1.090
 1FD  C8  H4  single    0.970  0.020  1.090
 1FD  N   H5  single    0.890  0.020  1.040
 1FD  N   H6  single    0.890  0.020  1.040
 1FD  C4  H8  single    0.930  0.020  1.080
 1FD  C3  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
 1FD  O   C1  F2  107.82  3.000
 1FD  O   C1  F1  112.79  3.000
 1FD  F2  C1  F1  108.18  3.000
 1FD  O   C1  F3  112.85  3.000
 1FD  F1  C1  F3  106.64  3.000
 1FD  F2  C1  F3  108.38  3.000
 1FD  C2  O   C1  117.87  3.000
 1FD  C3  C2  C7  121.25  3.000
 1FD  C7  C2  O   119.16  3.000
 1FD  C3  C2  O   119.54  3.000
 1FD  H1  C7  C6  120.45  3.000
 1FD  H1  C7  C2  120.69  3.000
 1FD  C6  C7  C2  118.86  3.000
 1FD  H2  C6  C5  119.75  3.000
 1FD  H2  C6  C7  118.93  3.000
 1FD  C5  C6  C7  121.32  3.000
 1FD  C4  C5  C8  121.31  3.000
 1FD  C8  C5  C6  120.24  3.000
 1FD  C4  C5  C6  118.43  3.000
 1FD  H4  C8  H3  105.72  3.000
 1FD  H4  C8  N   114.19  3.000
 1FD  H3  C8  N   107.75  3.000
 1FD  H4  C8  C5  108.46  3.000
 1FD  H3  C8  C5  108.18  3.000
 1FD  N   C8  C5  112.19  3.000
 1FD  H6  N   H5  106.25  3.000
 1FD  H6  N   C8  109.73  3.000
 1FD  H5  N   C8  109.49  3.000
 1FD  H8  C4  C3  119.51  3.000
 1FD  H8  C4  C5  119.43  3.000
 1FD  C3  C4  C5  121.06  3.000
 1FD  H9  C3  C4  120.30  3.000
 1FD  H9  C3  C2  120.61  3.000
 1FD  C4  C3  C2  119.08  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
 1FD  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 1FD  CONST_02  C5  C6  C7  C2    0.00   0.0  0
 1FD  CONST_03  C4  C3  C2  C7    0.00   0.0  0
 1FD  CONST_04  C4  C5  C6  C7    0.00   0.0  0
 1FD  CONST_05  C3  C2  C7  C6    0.00   0.0  0
 1FD  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 1FD  CONST_07  C4  C3  C2  O   180.00   0.0  0
 1FD  CONST_08  C6  C7  C2  O   180.00   0.0  0
 1FD  CONST_09  C8  C5  C6  C7  180.00   0.0  0
 1FD  CONST_10  C3  C4  C5  C8  180.00   0.0  0
 1FD  CONST_11  H8  C4  C3  C2  180.00   0.0  0
 1FD  CONST_12  H2  C6  C7  C2  180.00   0.0  0
 1FD  CONST_13  H9  C3  C2  C7  180.00   0.0  0
 1FD  CONST_14  H1  C7  C6  C5  180.00   0.0  0
 1FD  Var_01    C3  C2  O   C1   89.86  30.0  2
 1FD  Var_02    N   C8  C5  C6  149.87  30.0  2
 1FD  Var_03    H5  N   C8  C5  172.39  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
 1FD  plan-1  O   0.020
 1FD  plan-1  C2  0.020
 1FD  plan-1  C7  0.020
 1FD  plan-1  C6  0.020
 1FD  plan-1  C5  0.020
 1FD  plan-1  C8  0.020
 1FD  plan-1  C4  0.020
 1FD  plan-1  C3  0.020
 1FD  plan-1  H1  0.020
 1FD  plan-1  H2  0.020
 1FD  plan-1  H8  0.020
 1FD  plan-1  H9  0.020

