# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:20:11 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-phenylmethoxyaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1OCc2ccccc2
#
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
 MJW  MJW  '2-phenylmethoxyaniline   '  ligand  28  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MJW
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
 MJW  N1   N  NH2   0  -0.849  -12.3792  -14.3860  90.0567
 MJW  C4   C  CR6   0   0.082   -9.3061  -12.1303  92.4307
 MJW  C5   C  CR16  0  -0.309   -8.5017  -13.2303  92.7054
 MJW  C6   C  CR16  0  -0.241   -7.1169  -13.1284  92.6408
 MJW  C7   C  CH2   0  -0.234  -10.7994  -12.2371  92.4893
 MJW  C8   C  CR6   0   0.296  -12.6673  -12.2030  91.0581
 MJW  C10  C  CR16  0  -0.286  -14.8722  -11.2720  91.3479
 MJW  C13  C  CR6   0   0.227  -13.2045  -13.3828  90.5190
 MJW  C1   C  CR16  0  -0.264   -6.5262  -11.9228  92.2908
 MJW  C2   C  CR16  0  -0.243   -7.3239  -10.8191  92.0089
 MJW  C3   C  CR16  0  -0.281   -8.7047  -10.9229  92.0793
 MJW  O1   O  O2    0  -0.503  -11.3043  -12.1075  91.1592
 MJW  C9   C  CR16  0  -0.330  -13.4919  -11.1664  91.4649
 MJW  C11  C  CR16  0  -0.261  -15.4163  -12.4348  90.8192
 MJW  C12  C  CR16  0  -0.333  -14.5957  -13.4726  90.4051
 MJW  H1   H  HNH2  0   0.373  -11.4426  -14.3891  90.4261
 MJW  H2   H  HNH2  0   0.380  -12.7843  -15.3080  90.0469
 MJW  H3   H  HCR6  0   0.255   -8.9580  -14.1743  92.9790
 MJW  H4   H  HCR6  0   0.258   -6.5021  -13.9911  92.8628
 MJW  H5   H  HCH2  0   0.238  -11.2157  -11.4500  93.1269
 MJW  H6   H  HCH2  0   0.237  -11.1003  -13.1990  92.9188
 MJW  H7   H  HCR6  0   0.248  -15.5084  -10.4572  91.6663
 MJW  H8   H  HCR6  0   0.258   -5.4482  -11.8406  92.2393
 MJW  H9   H  HCR6  0   0.258   -6.8679   -9.8761  91.7366
 MJW  H10  H  HCR6  0   0.253   -9.3191  -10.0561  91.8659
 MJW  H11  H  HCR6  0   0.261  -13.0477  -10.2642  91.8685
 MJW  H12  H  HCR6  0   0.251  -16.4895  -12.5374  90.7202
 MJW  H13  H  HCR6  0   0.257  -15.0325  -14.3733  89.9897

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
 MJW  C12  C11  aromatic  1.386  0.020  1.386
 MJW  C12  C13  aromatic  1.399  0.020  1.399
 MJW  C10  C11  aromatic  1.388  0.020  1.388
 MJW  C10  C9   aromatic  1.389  0.020  1.389
 MJW  N1   C13  single    1.379  0.020  1.379
 MJW  C13  C8   aromatic  1.404  0.020  1.404
 MJW  C9   C8   aromatic  1.386  0.020  1.386
 MJW  C8   O1   single    1.370  0.020  1.370
 MJW  O1   C7   single    1.429  0.020  1.429
 MJW  C7   C4   single    1.498  0.020  1.498
 MJW  C5   C4   aromatic  1.390  0.020  1.390
 MJW  C5   C6   aromatic  1.390  0.020  1.390
 MJW  C4   C3   aromatic  1.394  0.020  1.394
 MJW  C6   C1   aromatic  1.387  0.020  1.387
 MJW  C3   C2   aromatic  1.387  0.020  1.387
 MJW  C1   C2   aromatic  1.391  0.020  1.391
 MJW  N1   H1   single    0.890  0.020  1.040
 MJW  N1   H2   single    0.890  0.020  1.040
 MJW  C5   H3   single    0.930  0.020  1.080
 MJW  C6   H4   single    0.930  0.020  1.080
 MJW  C7   H5   single    0.970  0.020  1.090
 MJW  C7   H6   single    0.970  0.020  1.090
 MJW  C10  H7   single    0.930  0.020  1.080
 MJW  C1   H8   single    0.930  0.020  1.080
 MJW  C2   H9   single    0.930  0.020  1.080
 MJW  C3   H10  single    0.930  0.020  1.080
 MJW  C9   H11  single    0.930  0.020  1.080
 MJW  C11  H12  single    0.930  0.020  1.080
 MJW  C12  H13  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
 MJW  H2   N1   H1   112.02  3.000
 MJW  H2   N1   C13  115.38  3.000
 MJW  H1   N1   C13  115.85  3.000
 MJW  C3   C4   C7   120.11  3.000
 MJW  C3   C4   C5   119.04  3.000
 MJW  C7   C4   C5   120.84  3.000
 MJW  H3   C5   C6   119.68  3.000
 MJW  H3   C5   C4   119.70  3.000
 MJW  C6   C5   C4   120.62  3.000
 MJW  H4   C6   C1   120.17  3.000
 MJW  H4   C6   C5   119.86  3.000
 MJW  C1   C6   C5   119.97  3.000
 MJW  H6   C7   H5   107.36  3.000
 MJW  H6   C7   O1   110.34  3.000
 MJW  H5   C7   O1   110.03  3.000
 MJW  H6   C7   C4   110.59  3.000
 MJW  H5   C7   C4   110.51  3.000
 MJW  O1   C7   C4   108.02  3.000
 MJW  C9   C8   O1   121.22  3.000
 MJW  O1   C8   C13  117.87  3.000
 MJW  C9   C8   C13  120.91  3.000
 MJW  H7   C10  C11  120.82  3.000
 MJW  H7   C10  C9   120.16  3.000
 MJW  C11  C10  C9   119.02  3.000
 MJW  C12  C13  C8   117.76  3.000
 MJW  C8   C13  N1   120.74  3.000
 MJW  C12  C13  N1   121.42  3.000
 MJW  H8   C1   C2   120.09  3.000
 MJW  H8   C1   C6   120.14  3.000
 MJW  C2   C1   C6   119.77  3.000
 MJW  H9   C2   C3   119.84  3.000
 MJW  H9   C2   C1   120.06  3.000
 MJW  C3   C2   C1   120.10  3.000
 MJW  H10  C3   C2   119.65  3.000
 MJW  H10  C3   C4   119.86  3.000
 MJW  C2   C3   C4   120.49  3.000
 MJW  C8   O1   C7   114.45  3.000
 MJW  H11  C9   C10  120.12  3.000
 MJW  H11  C9   C8   119.23  3.000
 MJW  C10  C9   C8   120.65  3.000
 MJW  H12  C11  C12  119.24  3.000
 MJW  H12  C11  C10  120.18  3.000
 MJW  C12  C11  C10  120.58  3.000
 MJW  H13  C12  C11  119.87  3.000
 MJW  H13  C12  C13  119.04  3.000
 MJW  C11  C12  C13  121.09  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
 MJW  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 MJW  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 MJW  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 MJW  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 MJW  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 MJW  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 MJW  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 MJW  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 MJW  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 MJW  CONST_10  C13  C8   C9   C10     0.00   0.0  0
 MJW  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 MJW  CONST_12  C12  C13  C8   C9      0.00   0.0  0
 MJW  CONST_13  C11  C12  C13  N1    180.00   0.0  0
 MJW  CONST_14  C9   C8   C13  N1    180.00   0.0  0
 MJW  CONST_15  C7   C4   C5   C6    180.00   0.0  0
 MJW  CONST_16  C2   C3   C4   C7    180.00   0.0  0
 MJW  CONST_17  O1   C8   C9   C10   180.00   0.0  0
 MJW  CONST_18  C12  C13  C8   O1    180.00   0.0  0
 MJW  CONST_19  H4   C6   C5   C4    180.00   0.0  0
 MJW  CONST_20  H9   C2   C3   C4    180.00   0.0  0
 MJW  CONST_21  H10  C3   C4   C5    180.00   0.0  0
 MJW  CONST_22  H8   C1   C6   C5    180.00   0.0  0
 MJW  CONST_23  H13  C12  C13  C8    180.00   0.0  0
 MJW  CONST_24  H7   C10  C9   C8    180.00   0.0  0
 MJW  CONST_25  H12  C11  C12  C13   180.00   0.0  0
 MJW  CONST_26  H11  C9   C8   C13   180.00   0.0  0
 MJW  CONST_27  H3   C5   C6   C1    180.00   0.0  0
 MJW  Var_01    O1   C7   C4   C5   -111.68  30.0  3
 MJW  Var_02    C13  C8   O1   C7   -106.09  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
 MJW  plan-1  C4   0.020
 MJW  plan-1  C5   0.020
 MJW  plan-1  C6   0.020
 MJW  plan-1  C7   0.020
 MJW  plan-1  C1   0.020
 MJW  plan-1  C2   0.020
 MJW  plan-1  C3   0.020
 MJW  plan-1  H3   0.020
 MJW  plan-1  H4   0.020
 MJW  plan-1  H8   0.020
 MJW  plan-1  H9   0.020
 MJW  plan-1  H10  0.020
 MJW  plan-2  N1   0.020
 MJW  plan-2  C8   0.020
 MJW  plan-2  C10  0.020
 MJW  plan-2  C13  0.020
 MJW  plan-2  O1   0.020
 MJW  plan-2  C9   0.020
 MJW  plan-2  C11  0.020
 MJW  plan-2  C12  0.020
 MJW  plan-2  H7   0.020
 MJW  plan-2  H11  0.020
 MJW  plan-2  H12  0.020
 MJW  plan-2  H13  0.020
 MJW  plan-3  N1   0.020
 MJW  plan-3  C13  0.020
 MJW  plan-3  H1   0.020
 MJW  plan-3  H2   0.020

