# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:33:10 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OCc2ccccn2)c(C)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
 E0J  E0J  2-[(4-methoxy-2-methylphenoxy)methyl]pyridine  ligand  32  17  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E0J
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
 E0J  C4   C  CR6   0   0.373  -3.6102  -0.1000   0.0054
 E0J  C1   C  CH3   0  -0.715  -0.9299   2.6026  -0.0160
 E0J  C2   C  CR6   0   0.013  -1.5948   1.2582  -0.0092
 E0J  C3   C  CR16  0  -0.379  -2.9724   1.1443  -0.0008
 E0J  C5   C  CR16  0  -0.387  -2.8390  -1.2508   0.0027
 E0J  C6   C  CR16  0  -0.368  -1.4469  -1.1531  -0.0060
 E0J  C7   C  CR6   0   0.356  -0.8245   0.0834  -0.0111
 E0J  C9   C  CH3   0  -0.435  -5.6446  -1.3125   0.0272
 E0J  C11  C  CH2   0  -0.200   1.3551  -0.8620  -0.0188
 E0J  C13  C  CR16  0  -0.341   3.1786   0.9147   0.0413
 E0J  C12  C  CR6   0   0.190   2.7922  -0.4186  -0.0177
 E0J  C15  C  CR16  0  -0.327   5.4516   0.1722  -0.0164
 E0J  C14  C  CR16  0  -0.147   4.5347   1.2090   0.0412
 E0J  O8   O  O2    0  -0.478  -4.9622  -0.0774   0.0138
 E0J  O10  O  O2    0  -0.479   0.5184   0.2639  -0.0184
 E0J  C16  C  CR16  0  -0.076   4.9626  -1.1248  -0.0715
 E0J  N17  N  N     0  -0.428   3.6695  -1.4166  -0.0729
 E0J  H1   H  HCH3  0   0.244  -0.2979   2.7333  -0.8960
 E0J  H2   H  HCH3  0   0.245  -1.6703   3.4007  -0.0142
 E0J  H3   H  HCH3  0   0.244  -0.2887   2.7382   0.8567
 E0J  H4   H  HCR6  0   0.255  -3.5784   2.0432   0.0011
 E0J  H5   H  HCR6  0   0.278  -3.2841  -2.2366   0.0069
 E0J  H6   H  HCR6  0   0.282  -0.8722  -2.0698  -0.0086
 E0J  H7   H  HCH3  0   0.224  -5.4226  -1.9145  -0.8585
 E0J  H8   H  HCH3  0   0.224  -5.4074  -1.9028   0.9168
 E0J  H9   H  HCH3  0   0.257  -6.7074  -1.0821   0.0348
 E0J  H10  H  HCH2  0   0.246   1.1769  -1.4916  -0.8995
 E0J  H11  H  HCH2  0   0.247   1.1763  -1.4914   0.8625
 E0J  H13  H  HCR6  0   0.269   6.5169   0.3562  -0.0192
 E0J  H14  H  HCR6  0   0.274   4.8672   2.2380   0.0856
 E0J  H15  H  HCR6  0   0.264   5.6468  -1.9649  -0.1180
 E0J  H12  H  HCR6  0   0.274   2.4468   1.7077   0.0861

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
 E0J  C1   C2   single    1.500  0.020  1.500
 E0J  C3   C2   aromatic  1.382  0.020  1.382
 E0J  C3   C4   aromatic  1.398  0.020  1.398
 E0J  C2   C7   aromatic  1.405  0.020  1.405
 E0J  C9   O8   single    1.411  0.020  1.411
 E0J  O8   C4   single    1.352  0.020  1.352
 E0J  C4   C5   aromatic  1.385  0.020  1.385
 E0J  C14  C15  aromatic  1.385  0.020  1.385
 E0J  C14  C13  aromatic  1.388  0.020  1.388
 E0J  C7   O10  single    1.355  0.020  1.355
 E0J  C7   C6   aromatic  1.384  0.020  1.384
 E0J  O10  C11  single    1.403  0.020  1.403
 E0J  C15  C16  aromatic  1.387  0.020  1.387
 E0J  C13  C12  aromatic  1.389  0.020  1.389
 E0J  C16  N17  aromatic  1.326  0.020  1.326
 E0J  C12  N17  aromatic  1.330  0.020  1.330
 E0J  C12  C11  single    1.504  0.020  1.504
 E0J  C5   C6   aromatic  1.396  0.020  1.396
 E0J  C1   H1   single    0.970  0.020  1.090
 E0J  C1   H2   single    0.970  0.020  1.090
 E0J  C1   H3   single    0.970  0.020  1.090
 E0J  C3   H4   single    0.930  0.020  1.080
 E0J  C5   H5   single    0.930  0.020  1.080
 E0J  C6   H6   single    0.930  0.020  1.080
 E0J  C9   H7   single    0.970  0.020  1.090
 E0J  C9   H8   single    0.970  0.020  1.090
 E0J  C9   H9   single    0.970  0.020  1.090
 E0J  C11  H10  single    0.970  0.020  1.090
 E0J  C11  H11  single    0.970  0.020  1.090
 E0J  C13  H12  single    0.930  0.020  1.080
 E0J  C15  H13  single    0.930  0.020  1.080
 E0J  C14  H14  single    0.930  0.020  1.080
 E0J  C16  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
 E0J  O8   C4   C5   124.79  3.000
 E0J  C5   C4   C3   119.04  3.000
 E0J  O8   C4   C3   116.18  3.000
 E0J  H3   C1   H2   107.89  3.000
 E0J  H3   C1   H1   106.84  3.000
 E0J  H2   C1   H1   107.91  3.000
 E0J  H3   C1   C2   111.60  3.000
 E0J  H2   C1   C2   110.83  3.000
 E0J  H1   C1   C2   111.58  3.000
 E0J  C7   C2   C3   118.53  3.000
 E0J  C7   C2   C1   120.43  3.000
 E0J  C3   C2   C1   121.04  3.000
 E0J  H4   C3   C2   119.26  3.000
 E0J  H4   C3   C4   118.88  3.000
 E0J  C2   C3   C4   121.86  3.000
 E0J  H5   C5   C6   118.31  3.000
 E0J  H5   C5   C4   121.87  3.000
 E0J  C6   C5   C4   119.81  3.000
 E0J  H6   C6   C7   121.20  3.000
 E0J  H6   C6   C5   118.07  3.000
 E0J  C7   C6   C5   120.73  3.000
 E0J  O10  C7   C6   124.38  3.000
 E0J  C6   C7   C2   120.03  3.000
 E0J  O10  C7   C2   115.60  3.000
 E0J  H9   C9   H8   108.70  3.000
 E0J  H9   C9   H7   108.70  3.000
 E0J  H8   C9   H7   108.51  3.000
 E0J  H9   C9   O8   106.69  3.000
 E0J  H8   C9   O8   112.04  3.000
 E0J  H7   C9   O8   112.08  3.000
 E0J  H11  C11  H10  106.79  3.000
 E0J  H11  C11  O10  111.28  3.000
 E0J  H10  C11  O10  111.34  3.000
 E0J  H11  C11  C12  108.91  3.000
 E0J  H10  C11  C12  108.96  3.000
 E0J  O10  C11  C12  109.47  3.000
 E0J  H12  C13  C14  120.43  3.000
 E0J  H12  C13  C12  121.19  3.000
 E0J  C14  C13  C12  118.38  3.000
 E0J  N17  C12  C13  122.57  3.000
 E0J  N17  C12  C11  114.15  3.000
 E0J  C13  C12  C11  123.28  3.000
 E0J  H13  C15  C16  120.43  3.000
 E0J  H13  C15  C14  121.66  3.000
 E0J  C16  C15  C14  117.91  3.000
 E0J  H14  C14  C15  120.66  3.000
 E0J  H14  C14  C13  120.13  3.000
 E0J  C15  C14  C13  119.21  3.000
 E0J  C9   O8   C4   117.97  3.000
 E0J  C11  O10  C7   118.96  3.000
 E0J  H15  C16  N17  116.42  3.000
 E0J  H15  C16  C15  120.23  3.000
 E0J  N17  C16  C15  123.35  3.000
 E0J  C16  N17  C12  118.57  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
 E0J  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 E0J  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 E0J  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 E0J  CONST_04  C5   C6   C7   C2      0.00   0.0  0
 E0J  CONST_05  C6   C7   C2   C3      0.00   0.0  0
 E0J  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 E0J  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 E0J  CONST_08  C16  N17  C12  C13     0.00   0.0  0
 E0J  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 E0J  CONST_10  C15  C16  N17  C12     0.00   0.0  0
 E0J  CONST_11  N17  C16  C15  C14     0.00   0.0  0
 E0J  CONST_12  N17  C12  C13  C14     0.00   0.0  0
 E0J  CONST_13  C1   C2   C3   C4    180.00   0.0  0
 E0J  CONST_14  C6   C7   C2   C1    180.00   0.0  0
 E0J  CONST_15  O8   C4   C3   C2    180.00   0.0  0
 E0J  CONST_16  O10  C7   C2   C3    180.00   0.0  0
 E0J  CONST_17  O10  C7   C6   C5    180.00   0.0  0
 E0J  CONST_18  O8   C4   C5   C6    180.00   0.0  0
 E0J  CONST_19  C14  C13  C12  C11   180.00   0.0  0
 E0J  CONST_20  C16  N17  C12  C11   180.00   0.0  0
 E0J  CONST_21  H6   C6   C5   C4    180.00   0.0  0
 E0J  CONST_22  H5   C5   C4   C3    180.00   0.0  0
 E0J  CONST_23  H4   C3   C4   C5    180.00   0.0  0
 E0J  CONST_24  H13  C15  C14  C13   180.00   0.0  0
 E0J  CONST_25  H14  C14  C13  C12   180.00   0.0  0
 E0J  CONST_26  H15  C16  N17  C12   180.00   0.0  0
 E0J  CONST_27  H12  C13  C14  C15   180.00   0.0  0
 E0J  Var_01    C12  C11  O10  C7   -179.61  30.0  3
 E0J  Var_02    O10  C11  C12  C13     2.86  30.0  2
 E0J  Var_03    H1   C1   C2   C3   -120.33  30.0  2
 E0J  Var_04    H7   C9   O8   C4    -61.26  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
 E0J  plan-1  C4   0.020
 E0J  plan-1  C1   0.020
 E0J  plan-1  C2   0.020
 E0J  plan-1  C3   0.020
 E0J  plan-1  C5   0.020
 E0J  plan-1  C6   0.020
 E0J  plan-1  C7   0.020
 E0J  plan-1  O8   0.020
 E0J  plan-1  O10  0.020
 E0J  plan-1  H4   0.020
 E0J  plan-1  H5   0.020
 E0J  plan-1  H6   0.020
 E0J  plan-2  C11  0.020
 E0J  plan-2  C13  0.020
 E0J  plan-2  C12  0.020
 E0J  plan-2  C15  0.020
 E0J  plan-2  C14  0.020
 E0J  plan-2  C16  0.020
 E0J  plan-2  N17  0.020
 E0J  plan-2  H13  0.020
 E0J  plan-2  H14  0.020
 E0J  plan-2  H15  0.020
 E0J  plan-2  H12  0.020

