# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:13:57 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-(pyridin-3-ylmethoxy)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1OCc2cccnc2
#
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
 848  848  2-(pyridin-3-ylmethoxy)aniline  ligand  27  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_848
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
 848  N1    N  NH2   0  -0.848   1.8484   2.2186  -0.1908
 848  C2    C  CR6   0   0.202   2.4402   0.9695  -0.1179
 848  C3    C  CR16  0  -0.327   3.8214   0.8068  -0.1700
 848  C7    C  CR6   0   0.350   1.6434  -0.1782   0.0724
 848  C6    C  CR16  0  -0.382   2.2288  -1.4277   0.1972
 848  C5    C  CR16  0  -0.278   3.6152  -1.5663   0.1447
 848  C4    C  CR16  0  -0.274   4.4075  -0.4477  -0.0373
 848  O8    O  O2    0  -0.478   0.3090   0.0588   0.1179
 848  C9    C  CH2   0  -0.255  -0.5744  -1.0449   0.1625
 848  C10   C  CR6   0   0.001  -1.9708  -0.5121   0.0761
 848  C15   C  CR16  0  -0.168  -2.4064   0.2050  -1.0336
 848  C14   C  CR16  0  -0.320  -3.7092   0.6708  -1.0627
 848  C13   C  CR16  0  -0.064  -4.5343   0.4003   0.0211
 848  N12   N  N     0  -0.400  -4.1338  -0.2813   1.0861
 848  C11   C  CR16  0  -0.099  -2.8801  -0.7192   1.1052
 848  HN1   H  HNH2  0   0.376   2.4248   2.9230  -0.6237
 848  HN1A  H  HNH2  0   0.372   0.9164   2.2309  -0.5740
 848  H3    H  HCR6  0   0.255   4.4448   1.6809  -0.3196
 848  H6    H  HCR6  0   0.276   1.6192  -2.3100   0.3423
 848  H5    H  HCR6  0   0.248   4.0572  -2.5485   0.2462
 848  H4    H  HCR6  0   0.247   5.4849  -0.5398  -0.0823
 848  H9    H  HCH2  0   0.245  -0.3761  -1.7269  -0.6726
 848  H9A   H  HCH2  0   0.244  -0.4455  -1.6155   1.0890
 848  H15   H  HCR6  0   0.272  -1.7384   0.3927  -1.8653
 848  H14   H  HCR6  0   0.274  -4.0857   1.2296  -1.9082
 848  H13   H  HCR6  0   0.267  -5.5607   0.7499   0.0258
 848  H11   H  HCR6  0   0.262  -2.5753  -1.2708   1.9897

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
 848  N1   C2    single    1.384  0.020  1.384
 848  N1   HN1   single    0.890  0.020  1.040
 848  N1   HN1A  single    0.890  0.020  1.040
 848  C2   C3    aromatic  1.392  0.020  1.392
 848  C2   C7    aromatic  1.410  0.020  1.410
 848  C3   C4    aromatic  1.391  0.020  1.391
 848  C3   H3    single    0.930  0.020  1.080
 848  O8   C7    single    1.356  0.020  1.356
 848  C7   C6    aromatic  1.385  0.020  1.385
 848  C6   C5    aromatic  1.394  0.020  1.394
 848  C6   H6    single    0.930  0.020  1.080
 848  C4   C5    aromatic  1.383  0.020  1.383
 848  C5   H5    single    0.930  0.020  1.080
 848  C4   H4    single    0.930  0.020  1.080
 848  C9   O8    single    1.414  0.020  1.414
 848  C10  C9    single    1.497  0.020  1.497
 848  C9   H9    single    0.970  0.020  1.090
 848  C9   H9A   single    0.970  0.020  1.090
 848  C11  C10   aromatic  1.389  0.020  1.389
 848  C10  C15   aromatic  1.391  0.020  1.391
 848  C14  C15   aromatic  1.384  0.020  1.384
 848  C15  H15   single    0.930  0.020  1.080
 848  C13  C14   aromatic  1.389  0.020  1.389
 848  C14  H14   single    0.930  0.020  1.080
 848  N12  C13   aromatic  1.326  0.020  1.326
 848  C13  H13   single    0.930  0.020  1.080
 848  N12  C11   aromatic  1.328  0.020  1.328
 848  C11  H11   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
 848  HN1A  N1   HN1  110.92  3.000
 848  HN1A  N1   C2   115.24  3.000
 848  HN1   N1   C2   114.13  3.000
 848  C7    C2   C3   118.08  3.000
 848  C7    C2   N1   120.01  3.000
 848  C3    C2   N1   121.86  3.000
 848  H3    C3   C4   119.87  3.000
 848  H3    C3   C2   118.79  3.000
 848  C4    C3   C2   121.34  3.000
 848  O8    C7   C6   124.78  3.000
 848  C6    C7   C2   120.50  3.000
 848  O8    C7   C2   114.73  3.000
 848  H6    C6   C5   118.95  3.000
 848  H6    C6   C7   120.62  3.000
 848  C5    C6   C7   120.43  3.000
 848  H5    C5   C4   120.84  3.000
 848  H5    C5   C6   119.54  3.000
 848  C4    C5   C6   119.62  3.000
 848  H4    C4   C5   120.46  3.000
 848  H4    C4   C3   119.49  3.000
 848  C5    C4   C3   120.04  3.000
 848  C9    O8   C7   118.64  3.000
 848  H9A   C9   H9   107.39  3.000
 848  H9A   C9   C10  110.12  3.000
 848  H9    C9   C10  110.25  3.000
 848  H9A   C9   O8   111.07  3.000
 848  H9    C9   O8   110.39  3.000
 848  C10   C9   O8   107.64  3.000
 848  C11   C10  C15  117.57  3.000
 848  C15   C10  C9   121.44  3.000
 848  C11   C10  C9   120.99  3.000
 848  H15   C15  C14  120.40  3.000
 848  H15   C15  C10  120.58  3.000
 848  C14   C15  C10  119.02  3.000
 848  H14   C14  C13  120.27  3.000
 848  H14   C14  C15  121.22  3.000
 848  C13   C14  C15  118.51  3.000
 848  H13   C13  N12  116.62  3.000
 848  H13   C13  C14  120.20  3.000
 848  N12   C13  C14  123.18  3.000
 848  C11   N12  C13  117.77  3.000
 848  H11   C11  N12  116.36  3.000
 848  H11   C11  C10  119.70  3.000
 848  N12   C11  C10  123.94  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
 848  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 848  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 848  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 848  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 848  CONST_05  C4   C3   C2   C7      0.00   0.0  0
 848  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 848  CONST_07  C13  N12  C11  C10     0.00   0.0  0
 848  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 848  CONST_09  N12  C11  C10  C15     0.00   0.0  0
 848  CONST_10  N12  C13  C14  C15     0.00   0.0  0
 848  CONST_11  C11  C10  C15  C14     0.00   0.0  0
 848  CONST_12  C11  N12  C13  C14     0.00   0.0  0
 848  CONST_13  C4   C3   C2   N1    180.00   0.0  0
 848  CONST_14  C6   C7   C2   N1    180.00   0.0  0
 848  CONST_15  O8   C7   C2   C3    180.00   0.0  0
 848  CONST_16  O8   C7   C6   C5    180.00   0.0  0
 848  CONST_17  N12  C11  C10  C9    180.00   0.0  0
 848  CONST_18  C14  C15  C10  C9    180.00   0.0  0
 848  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 848  CONST_20  H6   C6   C7   C2    180.00   0.0  0
 848  CONST_21  H5   C5   C4   C3    180.00   0.0  0
 848  CONST_22  H3   C3   C2   C7    180.00   0.0  0
 848  CONST_23  H14  C14  C15  C10   180.00   0.0  0
 848  CONST_24  H11  C11  C10  C15   180.00   0.0  0
 848  CONST_25  H13  C13  C14  C15   180.00   0.0  0
 848  CONST_26  H15  C15  C14  C13   180.00   0.0  0
 848  Var_01    C10  C9   O8   C7   -174.74  30.0  2
 848  Var_02    C11  C10  C9   O8   -118.73  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
 848  plan-1  N1    0.020
 848  plan-1  C2    0.020
 848  plan-1  C3    0.020
 848  plan-1  C7    0.020
 848  plan-1  C6    0.020
 848  plan-1  C5    0.020
 848  plan-1  C4    0.020
 848  plan-1  O8    0.020
 848  plan-1  H3    0.020
 848  plan-1  H6    0.020
 848  plan-1  H5    0.020
 848  plan-1  H4    0.020
 848  plan-2  C9    0.020
 848  plan-2  C10   0.020
 848  plan-2  C15   0.020
 848  plan-2  C14   0.020
 848  plan-2  C13   0.020
 848  plan-2  N12   0.020
 848  plan-2  C11   0.020
 848  plan-2  H15   0.020
 848  plan-2  H14   0.020
 848  plan-2  H13   0.020
 848  plan-2  H11   0.020
 848  plan-3  N1    0.020
 848  plan-3  C2    0.020
 848  plan-3  HN1   0.020
 848  plan-3  HN1A  0.020

