# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:45:30 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: ethyl 7-imidazol-1-ylheptanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCCCCCn1ccnc1
#
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
 M65  M65  'ethyl 7-imidazol-1-ylheptanoate'  ligand  36  16  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M65
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
 M65  C11  C  CH2   0  -0.196   9.9531   8.6772  16.3896
 M65  C10  C  C     0   0.582  11.4052  10.3299  17.2913
 M65  C9   C  CH2   0  -0.559  12.8005  10.8952  17.2257
 M65  C8   C  CH2   0  -0.430  13.3731  11.0587  15.8200
 M65  C7   C  CH2   0  -0.422  12.5406  11.9582  14.9150
 M65  C2   C  CR15  0  -0.230  16.3630  14.3757  11.3213
 M65  C6   C  CH2   0  -0.421  13.2093  12.2037  13.5674
 M65  C5   C  CH2   0  -0.426  12.3571  13.0581  12.6398
 M65  N1   N  N     0  -0.459  15.7015  15.5681  11.4033
 M65  C3   C  CR15  0  -0.108  15.4684  13.3467  11.2360
 M65  N2   N  NR5   0  -0.387  14.2330  13.9287  11.2637
 M65  C4   C  CH2   0  -0.326  12.9490  13.2513  11.2502
 M65  C1   C  CR15  0   0.083  14.4292  15.2594  11.3694
 M65  C12  C  CH3   0  -0.711   9.0030   9.4564  15.5056
 M65  O1   O  O     0  -0.459  10.5388  10.7424  18.0240
 M65  O2   O  O2    0  -0.452  11.2448   9.2982  16.4731
 M65  H1   H  HCH2  0   0.233   9.5373   8.5352  17.3881
 M65  H2   H  HCH2  0   0.241  10.1509   7.6939  15.9660
 M65  H3   H  HCH2  0   0.279  13.4484  10.2310  17.8072
 M65  H4   H  HCH2  0   0.255  12.7906  11.8527  17.7482
 M65  H5   H  HCH2  0   0.228  13.5039  10.0817  15.3495
 M65  H6   H  HCH2  0   0.233  14.3759  11.4818  15.9234
 M65  H7   H  HCH2  0   0.215  12.3606  12.9166  15.4133
 M65  H8   H  HCH2  0   0.225  11.5551  11.5113  14.7466
 M65  H10  H  HCH2  0   0.215  13.4210  11.2428  13.0851
 M65  H11  H  HCH2  0   0.225  14.1794  12.6821  13.7341
 M65  H12  H  HCH2  0   0.229  12.1696  14.0345  13.0966
 M65  H13  H  HCH2  0   0.234  11.3774  12.5897  12.5072
 M65  H14  H  HCR5  0   0.286  15.5980  12.2801  11.1573
 M65  H15  H  HCH2  0   0.272  12.2666  13.8315  10.6288
 M65  H16  H  HCH2  0   0.262  13.0900  12.2885  10.7583
 M65  H17  H  HCR5  0   0.291  13.6063  15.9578  11.4090
 M65  H18  H  HCH3  0   0.245   8.0849   8.8829  15.3744
 M65  H19  H  HCH3  0   0.252   8.7375  10.4183  15.9412
 M65  H20  H  HCH3  0   0.245   9.4334   9.6273  14.5185
 M65  H9   H  HCR5  0   0.256  17.4407  14.3171  11.3226

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
 M65  C2   C3   aromatic  1.366  0.020  1.366
 M65  C2   N1   aromatic  1.366  0.020  1.366
 M65  C3   N2   aromatic  1.366  0.020  1.366
 M65  N1   C1   aromatic  1.310  0.020  1.310
 M65  N2   C1   aromatic  1.349  0.020  1.349
 M65  N2   C4   single    1.452  0.020  1.452
 M65  C4   C5   single    1.523  0.020  1.523
 M65  C5   C6   single    1.522  0.020  1.522
 M65  C6   C7   single    1.524  0.020  1.524
 M65  C12  C11  single    1.514  0.020  1.514
 M65  C7   C8   single    1.524  0.020  1.524
 M65  C8   C9   single    1.527  0.020  1.527
 M65  C11  O2   single    1.436  0.020  1.436
 M65  O2   C10  single    1.326  0.020  1.326
 M65  C10  C9   single    1.507  0.020  1.507
 M65  C10  O1   double    1.207  0.020  1.207
 M65  C11  H1   single    0.970  0.020  1.090
 M65  C11  H2   single    0.970  0.020  1.090
 M65  C9   H3   single    0.970  0.020  1.090
 M65  C9   H4   single    0.970  0.020  1.090
 M65  C8   H5   single    0.970  0.020  1.090
 M65  C8   H6   single    0.970  0.020  1.090
 M65  C7   H7   single    0.970  0.020  1.090
 M65  C7   H8   single    0.970  0.020  1.090
 M65  C2   H9   single    0.930  0.020  1.080
 M65  C6   H10  single    0.970  0.020  1.090
 M65  C6   H11  single    0.970  0.020  1.090
 M65  C5   H12  single    0.970  0.020  1.090
 M65  C5   H13  single    0.970  0.020  1.090
 M65  C3   H14  single    0.930  0.020  1.080
 M65  C4   H15  single    0.970  0.020  1.090
 M65  C4   H16  single    0.970  0.020  1.090
 M65  C1   H17  single    0.930  0.020  1.080
 M65  C12  H18  single    0.970  0.020  1.090
 M65  C12  H19  single    0.970  0.020  1.090
 M65  C12  H20  single    0.970  0.020  1.090

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
 M65  H2   C11  H1   107.93  3.000
 M65  H2   C11  O2   104.46  3.000
 M65  H1   C11  O2   110.24  3.000
 M65  H2   C11  C12  110.59  3.000
 M65  H1   C11  C12  111.24  3.000
 M65  O2   C11  C12  112.09  3.000
 M65  O2   C10  O1   123.59  3.000
 M65  O1   C10  C9   124.24  3.000
 M65  O2   C10  C9   112.14  3.000
 M65  H4   C9   H3   106.46  3.000
 M65  H4   C9   C8   110.52  3.000
 M65  H3   C9   C8   109.38  3.000
 M65  H4   C9   C10  107.46  3.000
 M65  H3   C9   C10  107.29  3.000
 M65  C8   C9   C10  115.31  3.000
 M65  H6   C8   H5   106.09  3.000
 M65  H6   C8   C7   109.20  3.000
 M65  H5   C8   C7   109.73  3.000
 M65  H6   C8   C9   107.36  3.000
 M65  H5   C8   C9   110.23  3.000
 M65  C7   C8   C9   113.91  3.000
 M65  H8   C7   H7   106.21  3.000
 M65  H8   C7   C6   108.94  3.000
 M65  H7   C7   C6   109.48  3.000
 M65  H8   C7   C8   110.01  3.000
 M65  H7   C7   C8   109.64  3.000
 M65  C6   C7   C8   112.37  3.000
 M65  H9   C2   C3   127.81  3.000
 M65  H9   C2   N1   122.06  3.000
 M65  C3   C2   N1   110.13  3.000
 M65  H11  C6   H10  106.21  3.000
 M65  H11  C6   C5   110.11  3.000
 M65  H10  C6   C5   109.40  3.000
 M65  H11  C6   C7   108.94  3.000
 M65  H10  C6   C7   109.43  3.000
 M65  C5   C6   C7   112.55  3.000
 M65  H13  C5   H12  106.21  3.000
 M65  H13  C5   C4   106.97  3.000
 M65  H12  C5   C4   109.53  3.000
 M65  H13  C5   C6   109.57  3.000
 M65  H12  C5   C6   110.03  3.000
 M65  C4   C5   C6   114.18  3.000
 M65  C1   N1   C2   105.26  3.000
 M65  H14  C3   N2   122.15  3.000
 M65  H14  C3   C2   132.18  3.000
 M65  N2   C3   C2   105.67  3.000
 M65  C1   N2   C4   126.13  3.000
 M65  C4   N2   C3   126.93  3.000
 M65  C1   N2   C3   106.88  3.000
 M65  H16  C4   H15  107.08  3.000
 M65  H16  C4   N2   107.57  3.000
 M65  H15  C4   N2   108.09  3.000
 M65  H16  C4   C5   110.49  3.000
 M65  H15  C4   C5   110.14  3.000
 M65  N2   C4   C5   113.24  3.000
 M65  H17  C1   N2   121.99  3.000
 M65  H17  C1   N1   125.93  3.000
 M65  N2   C1   N1   112.07  3.000
 M65  H20  C12  H19  108.66  3.000
 M65  H20  C12  H18  107.81  3.000
 M65  H19  C12  H18  107.91  3.000
 M65  H20  C12  C11  111.21  3.000
 M65  H19  C12  C11  111.97  3.000
 M65  H18  C12  C11  109.15  3.000
 M65  C10  O2   C11  118.76  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
 M65  CONST_01  C1   N2   C3   C2      0.00   0.0  0
 M65  CONST_02  N2   C1   N1   C2      0.00   0.0  0
 M65  CONST_03  N2   C3   C2   N1      0.00   0.0  0
 M65  CONST_04  C3   N2   C1   N1      0.00   0.0  0
 M65  CONST_05  C1   N1   C2   C3      0.00   0.0  0
 M65  CONST_06  C4   N2   C3   C2    180.00   0.0  0
 M65  CONST_07  C4   N2   C1   N1    180.00   0.0  0
 M65  CONST_08  H17  C1   N1   C2    180.00   0.0  0
 M65  CONST_09  H14  C3   C2   N1    180.00   0.0  0
 M65  CONST_10  H9   C2   C3   N2    180.00   0.0  0
 M65  Var_01    C3   N2   C4   C5     96.17  30.0  1
 M65  Var_02    N2   C4   C5   C6    -61.46  30.0  1
 M65  Var_03    C9   C10  O2   C11  -177.98  30.0  3
 M65  Var_04    C12  C11  O2   C10    79.71  30.0  1
 M65  Var_05    C7   C8   C9   C10    58.49  30.0  1
 M65  Var_06    C6   C7   C8   C9    174.57  30.0  1
 M65  Var_07    C5   C6   C7   C8    177.81  30.0  1
 M65  Var_08    O2   C10  C9   C8     44.18  30.0  1
 M65  Var_09    C4   C5   C6   C7   -176.22  30.0  1
 M65  Var_10    H18  C12  C11  O2    172.93  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
 M65  plan-1  C2   0.020
 M65  plan-1  N1   0.020
 M65  plan-1  C3   0.020
 M65  plan-1  N2   0.020
 M65  plan-1  C4   0.020
 M65  plan-1  C1   0.020
 M65  plan-1  H14  0.020
 M65  plan-1  H17  0.020
 M65  plan-1  H9   0.020
 M65  plan-2  C10  0.020
 M65  plan-2  C9   0.020
 M65  plan-2  O1   0.020
 M65  plan-2  O2   0.020

