# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:38:49 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: N-benzyl-1-(4-fluorophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CNCc2ccccc2)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
 O3G  O3G  N-benzyl-1-(4-fluorophenyl)methanamine  ligand  30  16  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O3G
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
 O3G  N1   N  NH1   0  -0.588   0.5221  -0.5901   0.3365
 O3G  C4   C  CR6   0   0.072  -1.9113  -0.7428   0.1802
 O3G  C5   C  CH2   0  -0.308  -0.6285  -1.4439   0.5431
 O3G  C6   C  CH2   0  -0.311   1.7832  -1.2681   0.5513
 O3G  C7   C  CR6   0   0.085   2.9549  -0.3866   0.2045
 O3G  C8   C  CR16  0  -0.314   4.0917  -0.3706   1.0067
 O3G  C10  C  CR16  0  -0.271   5.1633   1.1940  -0.4746
 O3G  C13  C  CR16  0  -0.274  -1.9928   0.0432  -0.9680
 O3G  C1   C  CR6   0   0.508  -4.2901   0.4889  -0.5263
 O3G  C11  C  CR16  0  -0.241   4.0292   1.1906  -1.2787
 O3G  C12  C  CR16  0  -0.294   2.9343   0.4080  -0.9410
 O3G  C14  C  CR16  0  -0.397  -3.1793   0.6630  -1.3307
 O3G  C2   C  CR16  0  -0.397  -4.2494  -0.2782   0.6198
 O3G  C3   C  CR16  0  -0.296  -3.0496  -0.8876   0.9661
 O3G  C9   C  CR16  0  -0.241   5.1911   0.4103   0.6704
 O3G  F1   F  F     0  -0.319  -5.4436   1.0895  -0.8694
 O3G  H1   H  HNH1  0   0.345   0.4620   0.2121   0.9527
 O3G  H3   H  HCH2  0   0.241  -0.5106  -2.3218  -0.1014
 O3G  H4   H  HCH2  0   0.215  -0.7064  -1.8338   1.5692
 O3G  H5   H  HCH2  0   0.214   1.9064  -1.6483   1.5768
 O3G  H6   H  HCH2  0   0.241   1.7989  -2.1498  -0.0987
 O3G  H7   H  HCR6  0   0.247   4.1188  -0.9743   1.9066
 O3G  H8   H  HCR6  0   0.253   6.0161   1.8066  -0.7379
 O3G  H9   H  HCR6  0   0.261  -1.1133   0.1767  -1.5844
 O3G  H10  H  HCR6  0   0.252   3.9982   1.8005  -2.1729
 O3G  H11  H  HCR6  0   0.250   2.0503   0.4138  -1.5662
 O3G  H12  H  HCR6  0   0.276  -3.2383   1.2716  -2.2238
 O3G  H13  H  HCR6  0   0.277  -5.1312  -0.3954   1.2360
 O3G  H14  H  HCR6  0   0.259  -3.0083  -1.4864   1.8681
 O3G  H15  H  HCR6  0   0.253   6.0665   0.4087   1.3073

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
 O3G  C11  C10  aromatic  1.390  0.020  1.390
 O3G  C11  C12  aromatic  1.388  0.020  1.388
 O3G  C10  C9   aromatic  1.388  0.020  1.388
 O3G  C12  C7   aromatic  1.394  0.020  1.394
 O3G  C9   C8   aromatic  1.390  0.020  1.390
 O3G  C7   C8   aromatic  1.391  0.020  1.391
 O3G  C7   C6   single    1.507  0.020  1.507
 O3G  C6   N1   single    1.448  0.020  1.448
 O3G  N1   C5   single    1.448  0.020  1.448
 O3G  C5   C4   single    1.506  0.020  1.506
 O3G  C4   C13  aromatic  1.394  0.020  1.394
 O3G  C4   C3   aromatic  1.391  0.020  1.391
 O3G  C13  C14  aromatic  1.387  0.020  1.387
 O3G  C3   C2   aromatic  1.390  0.020  1.390
 O3G  C14  C1   aromatic  1.383  0.020  1.383
 O3G  C2   C1   aromatic  1.380  0.020  1.380
 O3G  C1   F1   single    1.345  0.020  1.345
 O3G  N1   H1   single    0.890  0.020  1.040
 O3G  C5   H3   single    0.970  0.020  1.090
 O3G  C5   H4   single    0.970  0.020  1.090
 O3G  C6   H5   single    0.970  0.020  1.090
 O3G  C6   H6   single    0.970  0.020  1.090
 O3G  C8   H7   single    0.930  0.020  1.080
 O3G  C10  H8   single    0.930  0.020  1.080
 O3G  C13  H9   single    0.930  0.020  1.080
 O3G  C11  H10  single    0.930  0.020  1.080
 O3G  C12  H11  single    0.930  0.020  1.080
 O3G  C14  H12  single    0.930  0.020  1.080
 O3G  C2   H13  single    0.930  0.020  1.080
 O3G  C3   H14  single    0.930  0.020  1.080
 O3G  C9   H15  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
 O3G  H1   N1   C6   109.40  3.000
 O3G  H1   N1   C5   109.45  3.000
 O3G  C6   N1   C5   113.26  3.000
 O3G  C3   C4   C13  118.44  3.000
 O3G  C3   C4   C5   120.83  3.000
 O3G  C13  C4   C5   120.71  3.000
 O3G  H4   C5   H3   105.80  3.000
 O3G  H4   C5   C4   109.23  3.000
 O3G  H3   C5   C4   108.84  3.000
 O3G  H4   C5   N1   113.47  3.000
 O3G  H3   C5   N1   107.65  3.000
 O3G  C4   C5   N1   111.60  3.000
 O3G  H6   C6   H5   105.85  3.000
 O3G  H6   C6   C7   108.85  3.000
 O3G  H5   C6   C7   109.24  3.000
 O3G  H6   C6   N1   107.54  3.000
 O3G  H5   C6   N1   113.42  3.000
 O3G  C7   C6   N1   111.67  3.000
 O3G  C12  C7   C8   118.63  3.000
 O3G  C8   C7   C6   120.62  3.000
 O3G  C12  C7   C6   120.73  3.000
 O3G  H7   C8   C9   119.61  3.000
 O3G  H7   C8   C7   119.51  3.000
 O3G  C9   C8   C7   120.88  3.000
 O3G  H8   C10  C9   120.29  3.000
 O3G  H8   C10  C11  120.22  3.000
 O3G  C9   C10  C11  119.49  3.000
 O3G  H9   C13  C14  119.41  3.000
 O3G  H9   C13  C4   119.42  3.000
 O3G  C14  C13  C4   121.16  3.000
 O3G  F1   C1   C2   119.04  3.000
 O3G  F1   C1   C14  118.97  3.000
 O3G  C2   C1   C14  121.98  3.000
 O3G  H10  C11  C12  119.74  3.000
 O3G  H10  C11  C10  119.98  3.000
 O3G  C12  C11  C10  120.28  3.000
 O3G  H11  C12  C11  120.04  3.000
 O3G  H11  C12  C7   119.31  3.000
 O3G  C11  C12  C7   120.65  3.000
 O3G  H12  C14  C1   120.47  3.000
 O3G  H12  C14  C13  120.92  3.000
 O3G  C1   C14  C13  118.61  3.000
 O3G  H13  C2   C3   120.95  3.000
 O3G  H13  C2   C1   120.61  3.000
 O3G  C3   C2   C1   118.44  3.000
 O3G  H14  C3   C2   118.86  3.000
 O3G  H14  C3   C4   119.78  3.000
 O3G  C2   C3   C4   121.35  3.000
 O3G  H15  C9   C10  120.17  3.000
 O3G  H15  C9   C8   119.76  3.000
 O3G  C10  C9   C8   120.07  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
 O3G  CONST_01  C1   C14  C13  C4      0.00   0.0  0
 O3G  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 O3G  CONST_03  C10  C11  C12  C7      0.00   0.0  0
 O3G  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 O3G  CONST_05  C11  C10  C9   C8      0.00   0.0  0
 O3G  CONST_06  C11  C12  C7   C8      0.00   0.0  0
 O3G  CONST_07  C2   C3   C4   C13     0.00   0.0  0
 O3G  CONST_08  C2   C1   C14  C13     0.00   0.0  0
 O3G  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 O3G  CONST_10  C9   C8   C7   C12     0.00   0.0  0
 O3G  CONST_11  C3   C4   C13  C14     0.00   0.0  0
 O3G  CONST_12  C3   C2   C1   C14     0.00   0.0  0
 O3G  CONST_13  C14  C13  C4   C5    180.00   0.0  0
 O3G  CONST_14  C2   C3   C4   C5    180.00   0.0  0
 O3G  CONST_15  C11  C12  C7   C6    180.00   0.0  0
 O3G  CONST_16  C9   C8   C7   C6    180.00   0.0  0
 O3G  CONST_17  F1   C1   C14  C13   180.00   0.0  0
 O3G  CONST_18  F1   C1   C2   C3    180.00   0.0  0
 O3G  CONST_19  H12  C14  C13  C4    180.00   0.0  0
 O3G  CONST_20  H13  C2   C3   C4    180.00   0.0  0
 O3G  CONST_21  H10  C11  C12  C7    180.00   0.0  0
 O3G  CONST_22  H15  C9   C8   C7    180.00   0.0  0
 O3G  CONST_23  H8   C10  C9   C8    180.00   0.0  0
 O3G  CONST_24  H11  C12  C7   C8    180.00   0.0  0
 O3G  CONST_25  H7   C8   C9   C10   180.00   0.0  0
 O3G  CONST_26  H14  C3   C4   C13   180.00   0.0  0
 O3G  CONST_27  H9   C13  C14  C1    180.00   0.0  0
 O3G  Var_01    C12  C7   C6   N1    -42.35  30.0  2
 O3G  Var_02    C13  C4   C5   N1     42.26  30.0  2
 O3G  Var_03    C6   N1   C5   C4   -174.42  30.0  1
 O3G  Var_04    C7   C6   N1   C5    174.74  30.0  1

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
 O3G  plan-1  C4   0.020
 O3G  plan-1  C5   0.020
 O3G  plan-1  C13  0.020
 O3G  plan-1  C1   0.020
 O3G  plan-1  C14  0.020
 O3G  plan-1  C2   0.020
 O3G  plan-1  C3   0.020
 O3G  plan-1  F1   0.020
 O3G  plan-1  H9   0.020
 O3G  plan-1  H12  0.020
 O3G  plan-1  H13  0.020
 O3G  plan-1  H14  0.020
 O3G  plan-2  C6   0.020
 O3G  plan-2  C7   0.020
 O3G  plan-2  C8   0.020
 O3G  plan-2  C10  0.020
 O3G  plan-2  C11  0.020
 O3G  plan-2  C12  0.020
 O3G  plan-2  C9   0.020
 O3G  plan-2  H7   0.020
 O3G  plan-2  H8   0.020
 O3G  plan-2  H10  0.020
 O3G  plan-2  H11  0.020
 O3G  plan-2  H15  0.020

