# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:59:47 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: (S)-1-(4-methoxyphenyl)-1-phenylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@@H](N)c2ccccc2
#
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
 WJG  WJG  (S)-1-(4-methoxyphenyl)-1-phenylmethanamine  ligand  31  16  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WJG
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
 WJG  C4   C  CR6   0   0.135  -13.4717  4.6257  -26.8645
 WJG  C5   C  CR16  0  -0.270  -13.5853  3.2479  -26.6776
 WJG  C6   C  CR16  0  -0.329  -12.4884  2.4151  -26.7927
 WJG  C7   C  CH1   0  -0.236  -14.6626  5.5439  -26.6834
 WJG  C8   C  CR6   0   0.127  -15.8729  5.0065  -27.4348
 WJG  C10  C  CR16  0  -0.243  -16.9143  4.4901  -29.5584
 WJG  C13  C  CR16  0  -0.334  -17.0096  4.5372  -26.7885
 WJG  N    N  NH2   0  -0.779  -14.8441  5.8075  -25.2665
 WJG  C    C  CH3   0  -0.436   -8.9431  2.5426  -27.5709
 WJG  C1   C  CR6   0   0.368  -11.2341  2.9428  -27.1093
 WJG  C11  C  CR16  0  -0.272  -18.0451  4.0155  -28.9011
 WJG  C12  C  CR16  0  -0.239  -18.0878  4.0414  -27.5161
 WJG  C2   C  CR16  0  -0.372  -11.1047  4.3148  -27.3032
 WJG  C3   C  CR16  0  -0.314  -12.2205  5.1359  -27.1750
 WJG  C9   C  CR16  0  -0.289  -15.8420  4.9782  -28.8296
 WJG  H5   H  HCR6  0   0.251  -14.5495  2.8086  -26.4471
 WJG  H6   H  HCR6  0   0.260  -12.5961  1.3473  -26.6468
 WJG  H7   H  HCH1  0   0.258  -14.4048  6.5012  -27.1491
 WJG  H11  H  HCR6  0   0.253  -16.8710  4.4801  -30.6402
 WJG  H14  H  HCR6  0   0.236  -17.0708  4.5547  -25.7073
 WJG  H9   H  HNH2  0   0.352  -15.6432  6.4135  -25.1210
 WJG  H15  H  HNH2  0   0.349  -15.0376  4.9483  -24.7660
 WJG  H1   H  HCH3  0   0.259   -8.2870  1.6771  -27.6193
 WJG  H    H  HCH3  0   0.228   -8.9528  3.0314  -28.5488
 WJG  H2   H  HCH3  0   0.227   -8.5456  3.2434  -26.8318
 WJG  H12  H  HCR6  0   0.253  -18.8852  3.6326  -29.4660
 WJG  H13  H  HCR6  0   0.253  -18.9631  3.6762  -26.9941
 WJG  H3   H  HCR6  0   0.277  -10.1528  4.7626  -27.5549
 WJG  H4   H  HCR6  0   0.253  -12.1000  6.2024  -27.3261
 WJG  H10  H  HCR6  0   0.245  -14.9637  5.3438  -29.3503
 WJG  O    O  O2    0  -0.472  -10.2214  2.0598  -27.2102

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
 WJG  C    O    single    1.413  0.020  1.413
 WJG  O    C1   single    1.347  0.020  1.347
 WJG  C1   C2   aromatic  1.392  0.020  1.392
 WJG  C2   C3   aromatic  1.391  0.020  1.391
 WJG  C3   C4   aromatic  1.387  0.020  1.387
 WJG  C5   C4   aromatic  1.395  0.020  1.395
 WJG  C6   C5   aromatic  1.382  0.020  1.382
 WJG  C1   C6   aromatic  1.397  0.020  1.397
 WJG  C4   C7   single    1.515  0.020  1.515
 WJG  C7   N    single    1.453  0.020  1.453
 WJG  C8   C7   single    1.523  0.020  1.523
 WJG  C8   C9   aromatic  1.395  0.020  1.395
 WJG  C9   C10  aromatic  1.385  0.020  1.385
 WJG  C10  C11  aromatic  1.391  0.020  1.391
 WJG  C11  C12  aromatic  1.386  0.020  1.386
 WJG  C12  C13  aromatic  1.392  0.020  1.392
 WJG  C13  C8   aromatic  1.389  0.020  1.389
 WJG  C5   H5   single    0.930  0.020  1.080
 WJG  C6   H6   single    0.930  0.020  1.080
 WJG  C7   H7   single    0.970  0.020  1.090
 WJG  C10  H11  single    0.930  0.020  1.080
 WJG  C13  H14  single    0.930  0.020  1.080
 WJG  N    H9   single    0.890  0.020  1.040
 WJG  N    H15  single    0.890  0.020  1.040
 WJG  C    H1   single    0.970  0.020  1.090
 WJG  C    H    single    0.970  0.020  1.090
 WJG  C    H2   single    0.970  0.020  1.090
 WJG  C11  H12  single    0.930  0.020  1.080
 WJG  C12  H13  single    0.930  0.020  1.080
 WJG  C2   H3   single    0.930  0.020  1.080
 WJG  C3   H4   single    0.930  0.020  1.080
 WJG  C9   H10  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
 WJG  C3   C4   C7   120.88  3.000
 WJG  C7   C4   C5   121.25  3.000
 WJG  C3   C4   C5   117.83  3.000
 WJG  H5   C5   C6   118.64  3.000
 WJG  H5   C5   C4   120.07  3.000
 WJG  C6   C5   C4   121.29  3.000
 WJG  H6   C6   C1   119.49  3.000
 WJG  H6   C6   C5   120.26  3.000
 WJG  C1   C6   C5   120.25  3.000
 WJG  H7   C7   N    106.59  3.000
 WJG  H7   C7   C8   106.61  3.000
 WJG  N    C7   C8   116.49  3.000
 WJG  H7   C7   C4   107.09  3.000
 WJG  C8   C7   C4   110.61  3.000
 WJG  N    C7   C4   108.96  3.000
 WJG  C9   C8   C13  118.44  3.000
 WJG  C13  C8   C7   122.69  3.000
 WJG  C9   C8   C7   118.87  3.000
 WJG  H11  C10  C9   119.86  3.000
 WJG  H11  C10  C11  120.09  3.000
 WJG  C9   C10  C11  120.04  3.000
 WJG  H14  C13  C12  118.93  3.000
 WJG  H14  C13  C8   120.35  3.000
 WJG  C12  C13  C8   120.73  3.000
 WJG  H15  N    H9   106.60  3.000
 WJG  H15  N    C7   110.61  3.000
 WJG  H9   N    C7   110.31  3.000
 WJG  H2   C    H    108.74  3.000
 WJG  H2   C    H1   108.72  3.000
 WJG  H    C    H1   108.75  3.000
 WJG  H2   C    O    112.04  3.000
 WJG  H    C    O    111.90  3.000
 WJG  H1   C    O    106.58  3.000
 WJG  C2   C1   O    124.46  3.000
 WJG  C2   C1   C6   119.17  3.000
 WJG  O    C1   C6   116.37  3.000
 WJG  H12  C11  C12  120.28  3.000
 WJG  H12  C11  C10  120.33  3.000
 WJG  C12  C11  C10  119.39  3.000
 WJG  H13  C12  C11  120.02  3.000
 WJG  H13  C12  C13  119.64  3.000
 WJG  C11  C12  C13  120.34  3.000
 WJG  H3   C2   C3   118.87  3.000
 WJG  H3   C2   C1   121.49  3.000
 WJG  C3   C2   C1   119.63  3.000
 WJG  H4   C3   C2   118.61  3.000
 WJG  H4   C3   C4   119.58  3.000
 WJG  C2   C3   C4   121.82  3.000
 WJG  H10  C9   C10  119.54  3.000
 WJG  H10  C9   C8   119.41  3.000
 WJG  C10  C9   C8   121.06  3.000
 WJG  C1   O    C    118.37  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
 WJG  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 WJG  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 WJG  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 WJG  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 WJG  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 WJG  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 WJG  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 WJG  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 WJG  CONST_09  C13  C8   C9   C10     0.00   0.0  0
 WJG  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 WJG  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 WJG  CONST_12  C9   C8   C13  C12     0.00   0.0  0
 WJG  CONST_13  O    C1   C6   C5    180.00   0.0  0
 WJG  CONST_14  C7   C4   C5   C6    180.00   0.0  0
 WJG  CONST_15  C2   C3   C4   C7    180.00   0.0  0
 WJG  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 WJG  CONST_17  C12  C13  C8   C7    180.00   0.0  0
 WJG  CONST_18  C3   C2   C1   O     180.00   0.0  0
 WJG  CONST_19  H3   C2   C3   C4    180.00   0.0  0
 WJG  CONST_20  H6   C6   C5   C4    180.00   0.0  0
 WJG  CONST_21  H4   C3   C4   C5    180.00   0.0  0
 WJG  CONST_22  H11  C10  C9   C8    180.00   0.0  0
 WJG  CONST_23  H13  C12  C13  C8    180.00   0.0  0
 WJG  CONST_24  H12  C11  C12  C13   180.00   0.0  0
 WJG  CONST_25  H10  C9   C8   C13   180.00   0.0  0
 WJG  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 WJG  CONST_27  H14  C13  C12  C11   180.00   0.0  0
 WJG  Var_01    C2   C1   O    C      -1.74  30.0  2
 WJG  Var_02    H1   C    O    C1   -178.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WJG  chir_01  C7  C4  N  C8  positiv

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
 WJG  plan-1  C7   0.020
 WJG  plan-1  C8   0.020
 WJG  plan-1  C10  0.020
 WJG  plan-1  C13  0.020
 WJG  plan-1  C11  0.020
 WJG  plan-1  C12  0.020
 WJG  plan-1  C9   0.020
 WJG  plan-1  H11  0.020
 WJG  plan-1  H14  0.020
 WJG  plan-1  H12  0.020
 WJG  plan-1  H13  0.020
 WJG  plan-1  H10  0.020
 WJG  plan-2  C4   0.020
 WJG  plan-2  C5   0.020
 WJG  plan-2  C6   0.020
 WJG  plan-2  C7   0.020
 WJG  plan-2  C1   0.020
 WJG  plan-2  C2   0.020
 WJG  plan-2  C3   0.020
 WJG  plan-2  H5   0.020
 WJG  plan-2  H6   0.020
 WJG  plan-2  H3   0.020
 WJG  plan-2  H4   0.020
 WJG  plan-2  O    0.020

