# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:56:29 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-(benzyloxy)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(OCc2ccccc2)c1
#
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
 O1D  O1D  '3-(benzyloxy)aniline     '  ligand  28  15  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O1D
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
 O1D  C4   C  CR6   0   0.392   1.3919  -0.2397   0.0286
 O1D  C5   C  CH2   0  -0.264  -0.8582  -1.0294   0.0036
 O1D  C6   C  CR6   0   0.101  -2.2305  -0.4269   0.0088
 O1D  C7   C  CR16  0  -0.292  -2.8650  -0.1283   1.2111
 O1D  C8   C  CR16  0  -0.242  -4.1196   0.4655   1.2191
 O1D  C10  C  CR16  0  -0.242  -4.1260   0.4755  -1.1840
 O1D  N    N  NH2   0  -0.862   4.4607   1.7960   0.1330
 O1D  C    C  CR6   0   0.324   3.6261   0.7024   0.0601
 O1D  O    O  O2    0  -0.473   0.0717   0.0446   0.0146
 O1D  C1   C  CR16  0  -0.349   4.1534  -0.5985   0.0567
 O1D  C11  C  CR16  0  -0.292  -2.8711  -0.1183  -1.1876
 O1D  C12  C  CR16  0  -0.430   2.2411   0.8654   0.0433
 O1D  C2   C  CR16  0  -0.234   3.2983  -1.6829   0.0404
 O1D  C3   C  CR16  0  -0.418   1.9147  -1.5312   0.0270
 O1D  C9   C  CR16  0  -0.262  -4.7519   0.7702   0.0203
 O1D  H1   H  HCH2  0   0.239  -0.7163  -1.6691   0.8812
 O1D  H2   H  HCH2  0   0.238  -0.7148  -1.6518  -0.8862
 O1D  H3   H  HCR6  0   0.254  -2.3782  -0.3663   2.1495
 O1D  H4   H  HCR6  0   0.258  -4.6043   0.6879   2.1609
 O1D  H5   H  HCR6  0   0.258  -4.6154   0.7058  -2.1214
 O1D  H6   H  HNH2  0   0.378   4.0812   2.6649  -0.2067
 O1D  H7   H  HNH2  0   0.378   5.4041   1.6485  -0.1875
 O1D  H8   H  HCR6  0   0.251   5.2263  -0.7462   0.0676
 O1D  H9   H  HCR6  0   0.254  -2.3886  -0.3477  -2.1302
 O1D  H10  H  HCR6  0   0.256   1.8120   1.8613   0.0456
 O1D  H11  H  HCR6  0   0.253   3.7137  -2.6830   0.0358
 O1D  H12  H  HCR6  0   0.270   1.2829  -2.4076   0.0135
 O1D  H13  H  HCR6  0   0.258  -5.7305   1.2329   0.0246

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
 O1D  N    C    single    1.378  0.020  1.378
 O1D  C1   C    aromatic  1.404  0.020  1.404
 O1D  C1   C2   aromatic  1.381  0.020  1.381
 O1D  C    C12  aromatic  1.395  0.020  1.395
 O1D  C2   C3   aromatic  1.392  0.020  1.392
 O1D  C12  C4   aromatic  1.394  0.020  1.394
 O1D  C3   C4   aromatic  1.393  0.020  1.393
 O1D  C4   O    single    1.350  0.020  1.350
 O1D  O    C5   single    1.421  0.020  1.421
 O1D  C5   C6   single    1.499  0.020  1.499
 O1D  C6   C11  aromatic  1.392  0.020  1.392
 O1D  C6   C7   aromatic  1.392  0.020  1.392
 O1D  C11  C10  aromatic  1.388  0.020  1.388
 O1D  C7   C8   aromatic  1.388  0.020  1.388
 O1D  C10  C9   aromatic  1.389  0.020  1.389
 O1D  C8   C9   aromatic  1.389  0.020  1.389
 O1D  C5   H1   single    0.970  0.020  1.090
 O1D  C5   H2   single    0.970  0.020  1.090
 O1D  C7   H3   single    0.930  0.020  1.080
 O1D  C8   H4   single    0.930  0.020  1.080
 O1D  C10  H5   single    0.930  0.020  1.080
 O1D  N    H6   single    0.890  0.020  1.040
 O1D  N    H7   single    0.890  0.020  1.040
 O1D  C1   H8   single    0.930  0.020  1.080
 O1D  C11  H9   single    0.930  0.020  1.080
 O1D  C12  H10  single    0.930  0.020  1.080
 O1D  C2   H11  single    0.930  0.020  1.080
 O1D  C3   H12  single    0.930  0.020  1.080
 O1D  C9   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
 O1D  C3   C4   C12  120.42  3.000
 O1D  C3   C4   O    124.19  3.000
 O1D  C12  C4   O    115.39  3.000
 O1D  H2   C5   H1   107.59  3.000
 O1D  H2   C5   O    110.50  3.000
 O1D  H1   C5   O    110.52  3.000
 O1D  H2   C5   C6   110.56  3.000
 O1D  H1   C5   C6   110.53  3.000
 O1D  O    C5   C6   107.18  3.000
 O1D  C11  C6   C7   119.03  3.000
 O1D  C7   C6   C5   120.44  3.000
 O1D  C11  C6   C5   120.50  3.000
 O1D  H3   C7   C8   119.67  3.000
 O1D  H3   C7   C6   119.75  3.000
 O1D  C8   C7   C6   120.58  3.000
 O1D  H4   C8   C9   120.14  3.000
 O1D  H4   C8   C7   119.84  3.000
 O1D  C9   C8   C7   120.02  3.000
 O1D  H5   C10  C9   120.14  3.000
 O1D  H5   C10  C11  119.84  3.000
 O1D  C9   C10  C11  120.02  3.000
 O1D  H7   N    H6   111.83  3.000
 O1D  H7   N    C    115.74  3.000
 O1D  H6   N    C    116.02  3.000
 O1D  C12  C    C1   118.77  3.000
 O1D  C12  C    N    120.63  3.000
 O1D  C1   C    N    120.55  3.000
 O1D  C5   O    C4   118.74  3.000
 O1D  H8   C1   C2   120.43  3.000
 O1D  H8   C1   C    119.89  3.000
 O1D  C2   C1   C    119.68  3.000
 O1D  H9   C11  C10  119.69  3.000
 O1D  H9   C11  C6   119.73  3.000
 O1D  C10  C11  C6   120.58  3.000
 O1D  H10  C12  C    120.02  3.000
 O1D  H10  C12  C4   119.15  3.000
 O1D  C    C12  C4   120.84  3.000
 O1D  H11  C2   C3   118.81  3.000
 O1D  H11  C2   C1   119.19  3.000
 O1D  C3   C2   C1   122.00  3.000
 O1D  H12  C3   C2   119.53  3.000
 O1D  H12  C3   C4   122.17  3.000
 O1D  C2   C3   C4   118.29  3.000
 O1D  H13  C9   C10  120.10  3.000
 O1D  H13  C9   C8   120.12  3.000
 O1D  C10  C9   C8   119.78  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
 O1D  CONST_01  C1   C    C12  C4      0.00   0.0  0
 O1D  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 O1D  CONST_03  C9   C10  C11  C6      0.00   0.0  0
 O1D  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 O1D  CONST_05  C10  C11  C6   C7      0.00   0.0  0
 O1D  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 O1D  CONST_07  C11  C6   C7   C8      0.00   0.0  0
 O1D  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 O1D  CONST_09  C3   C2   C1   C       0.00   0.0  0
 O1D  CONST_10  C3   C4   C12  C       0.00   0.0  0
 O1D  CONST_11  C2   C1   C    C12     0.00   0.0  0
 O1D  CONST_12  C2   C3   C4   C12     0.00   0.0  0
 O1D  CONST_13  N    C    C12  C4    180.00   0.0  0
 O1D  CONST_14  C10  C11  C6   C5    180.00   0.0  0
 O1D  CONST_15  C8   C7   C6   C5    180.00   0.0  0
 O1D  CONST_16  C2   C1   C    N     180.00   0.0  0
 O1D  CONST_17  O    C4   C12  C     180.00   0.0  0
 O1D  CONST_18  C2   C3   C4   O     180.00   0.0  0
 O1D  CONST_19  H11  C2   C3   C4    180.00   0.0  0
 O1D  CONST_20  H5   C10  C11  C6    180.00   0.0  0
 O1D  CONST_21  H4   C8   C7   C6    180.00   0.0  0
 O1D  CONST_22  H9   C11  C6   C7    180.00   0.0  0
 O1D  CONST_23  H13  C9   C8   C7    180.00   0.0  0
 O1D  CONST_24  H10  C12  C    C1    180.00   0.0  0
 O1D  CONST_25  H12  C3   C2   C1    180.00   0.0  0
 O1D  CONST_26  H3   C7   C6   C11   180.00   0.0  0
 O1D  CONST_27  H8   C1   C    C12   180.00   0.0  0
 O1D  Var_01    C6   C5   O    C4    179.22  30.0  3
 O1D  Var_02    C12  C4   O    C5   -179.80  30.0  2
 O1D  Var_03    O    C5   C6   C7    -88.60  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
 O1D  plan-1  C5   0.020
 O1D  plan-1  C6   0.020
 O1D  plan-1  C7   0.020
 O1D  plan-1  C8   0.020
 O1D  plan-1  C10  0.020
 O1D  plan-1  C11  0.020
 O1D  plan-1  C9   0.020
 O1D  plan-1  H3   0.020
 O1D  plan-1  H4   0.020
 O1D  plan-1  H5   0.020
 O1D  plan-1  H9   0.020
 O1D  plan-1  H13  0.020
 O1D  plan-2  C4   0.020
 O1D  plan-2  N    0.020
 O1D  plan-2  C    0.020
 O1D  plan-2  O    0.020
 O1D  plan-2  C1   0.020
 O1D  plan-2  C12  0.020
 O1D  plan-2  C2   0.020
 O1D  plan-2  C3   0.020
 O1D  plan-2  H8   0.020
 O1D  plan-2  H10  0.020
 O1D  plan-2  H11  0.020
 O1D  plan-2  H12  0.020
 O1D  plan-3  N    0.020
 O1D  plan-3  C    0.020
 O1D  plan-3  H6   0.020
 O1D  plan-3  H7   0.020

