# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:20:31 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 10-(1H-imidazol-1-yl)decanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCCn1ccnc1
#
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
 OID  OID  '10-(1H-imidazol-1-yl)decanoic acid'  ligand  38  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OID
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
 OID  O17   O  O      0  -0.610   7.0421  -1.5482   0.1474
 OID  C2    C  C      0   0.409   7.1466  -0.3132   0.0095
 OID  O1    O  OC    -1  -0.635   8.2137   0.3263  -0.1125
 OID  C3    C  CH2    0  -0.581   5.8549   0.5234  -0.0069
 OID  C4    C  CH2    0  -0.402   4.5513  -0.2575   0.0129
 OID  C5    C  CH2    0  -0.410   3.3207   0.6422  -0.0048
 OID  C6    C  CH2    0  -0.410   2.0096  -0.1339   0.0064
 OID  C7    C  CH2    0  -0.412   0.7773   0.7624  -0.0103
 OID  C8    C  CH2    0  -0.413  -0.5320  -0.0162   0.0078
 OID  C9    C  CH2    0  -0.423  -1.7617   0.8834  -0.0179
 OID  C10   C  CH2    0  -0.428  -3.0676   0.1004   0.0175
 OID  C11   C  CH2    0  -0.297  -4.2778   1.0232  -0.0225
 OID  N12   N  N      0  -0.397  -5.5334   0.2988   0.0140
 OID  C16   C  C1     0   0.093  -6.2990  -0.0327  -1.0461
 OID  N15   N  N      0  -0.459  -7.3372  -0.7511  -0.6989
 OID  C14   C  C1     0  -0.220  -7.2340  -0.8985   0.6551
 OID  C13   C  C1     0  -0.109  -6.1193  -0.2571   1.1158
 OID  H3    H  HCH2   0   0.217   5.8848   1.2067   0.8512
 OID  H3A   H  HCH2   0   0.213   5.8803   1.1775  -0.8863
 OID  H4    H  HCH2   0   0.199   4.5115  -0.9349  -0.8458
 OID  H4A   H  HCH2   0   0.200   4.5158  -0.8969   0.8995
 OID  H5    H  HCH2   0   0.202   3.3494   1.3172   0.8587
 OID  H5A   H  HCH2   0   0.202   3.3516   1.2872  -0.8907
 OID  H6    H  HCH2   0   0.205   1.9787  -0.8068  -0.8580
 OID  H6A   H  HCH2   0   0.205   1.9769  -0.7788   0.8920
 OID  H7    H  HCH2   0   0.207   0.8092   1.4391   0.8507
 OID  H7A   H  HCH2   0   0.207   0.8071   1.4024  -0.8995
 OID  H8    H  HCH2   0   0.211  -0.5633  -0.6970  -0.8499
 OID  H8A   H  HCH2   0   0.210  -0.5656  -0.6504   0.9007
 OID  H9    H  HCH2   0   0.217  -1.7254   1.5710   0.8341
 OID  H9A   H  HCH2   0   0.217  -1.7345   1.5094  -0.9166
 OID  H10   H  HCH2   0   0.229  -3.1133  -0.5889  -0.8311
 OID  H10A  H  HCH2   0   0.231  -3.1064  -0.5119   0.9238
 OID  H11   H  HCH2   0   0.260  -4.2571   1.7164   0.8196
 OID  H11A  H  HCH2   0   0.261  -4.2684   1.6245  -0.9324
 OID  H16   H  H      0   0.277  -6.0523   0.2834  -2.0492
 OID  H14   H  H      0   0.248  -7.9647  -1.4493   1.2274
 OID  H13   H  H      0   0.286  -5.7075  -0.1442   2.1050

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
 OID  O17  C2    deloc     1.247  0.020  1.247
 OID  C3   C2    single    1.539  0.020  1.539
 OID  C2   O1    deloc     1.250  0.020  1.250
 OID  C3   C4    single    1.520  0.020  1.520
 OID  C3   H3    single    0.970  0.020  1.090
 OID  C3   H3A   single    0.970  0.020  1.090
 OID  C5   C4    single    1.525  0.020  1.525
 OID  C4   H4    single    0.970  0.020  1.090
 OID  C4   H4A   single    0.970  0.020  1.090
 OID  C6   C5    single    1.524  0.020  1.524
 OID  C5   H5    single    0.970  0.020  1.090
 OID  C5   H5A   single    0.970  0.020  1.090
 OID  C7   C6    single    1.524  0.020  1.524
 OID  C6   H6    single    0.970  0.020  1.090
 OID  C6   H6A   single    0.970  0.020  1.090
 OID  C8   C7    single    1.523  0.020  1.523
 OID  C7   H7    single    0.970  0.020  1.090
 OID  C7   H7A   single    0.970  0.020  1.090
 OID  C9   C8    single    1.524  0.020  1.524
 OID  C8   H8    single    0.970  0.020  1.090
 OID  C8   H8A   single    0.970  0.020  1.090
 OID  C10  C9    single    1.523  0.020  1.523
 OID  C9   H9    single    0.970  0.020  1.090
 OID  C9   H9A   single    0.970  0.020  1.090
 OID  C11  C10   single    1.522  0.020  1.522
 OID  C10  H10   single    0.970  0.020  1.090
 OID  C10  H10A  single    0.970  0.020  1.090
 OID  N12  C11   single    1.450  0.020  1.450
 OID  C11  H11   single    0.970  0.020  1.090
 OID  C11  H11A  single    0.970  0.020  1.090
 OID  C16  N12   aromatic  1.349  0.020  1.349
 OID  N12  C13   aromatic  1.366  0.020  1.366
 OID  N15  C16   aromatic  1.309  0.020  1.309
 OID  C16  H16   single    0.930  0.020  1.080
 OID  N15  C14   aromatic  1.366  0.020  1.366
 OID  C14  C13   aromatic  1.366  0.020  1.366
 OID  C14  H14   single    0.930  0.020  1.080
 OID  C13  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
 OID  C3    C2   O1   115.93  3.000
 OID  O1    C2   O17  126.09  3.000
 OID  C3    C2   O17  117.98  3.000
 OID  H3A   C3   H3   104.78  3.000
 OID  H3A   C3   C4   109.69  3.000
 OID  H3    C3   C4   109.46  3.000
 OID  H3A   C3   C2   108.27  3.000
 OID  H3    C3   C2   107.90  3.000
 OID  C4    C3   C2   116.14  3.000
 OID  H4A   C4   H4   105.85  3.000
 OID  H4A   C4   C5   109.16  3.000
 OID  H4    C4   C5   109.08  3.000
 OID  H4A   C4   C3   109.80  3.000
 OID  H4    C4   C3   109.81  3.000
 OID  C5    C4   C3   112.89  3.000
 OID  H5A   C5   H5   105.87  3.000
 OID  H5A   C5   C6   109.26  3.000
 OID  H5    C5   C6   109.29  3.000
 OID  H5A   C5   C4   109.50  3.000
 OID  H5    C5   C4   109.46  3.000
 OID  C6    C5   C4   113.20  3.000
 OID  H6A   C6   H6   105.98  3.000
 OID  H6A   C6   C7   109.32  3.000
 OID  H6    C6   C7   109.25  3.000
 OID  H6A   C6   C5   109.35  3.000
 OID  H6    C6   C5   109.35  3.000
 OID  C7    C6   C5   113.34  3.000
 OID  H7A   C7   H7   106.03  3.000
 OID  H7A   C7   C8   109.36  3.000
 OID  H7    C7   C8   109.35  3.000
 OID  H7A   C7   C6   109.29  3.000
 OID  H7    C7   C6   109.34  3.000
 OID  C8    C7   C6   113.22  3.000
 OID  H8A   C8   H8   106.11  3.000
 OID  H8A   C8   C9   109.31  3.000
 OID  H8    C8   C9   109.31  3.000
 OID  H8A   C8   C7   109.38  3.000
 OID  H8    C8   C7   109.44  3.000
 OID  C9    C8   C7   113.06  3.000
 OID  H9A   C9   H9   106.17  3.000
 OID  H9A   C9   C10  109.52  3.000
 OID  H9    C9   C10  109.45  3.000
 OID  H9A   C9   C8   109.34  3.000
 OID  H9    C9   C8   109.31  3.000
 OID  C10   C9   C8   112.83  3.000
 OID  H10A  C10  H10  106.76  3.000
 OID  H10A  C10  C11  109.43  3.000
 OID  H10   C10  C11  109.16  3.000
 OID  H10A  C10  C9   109.71  3.000
 OID  H10   C10  C9   109.98  3.000
 OID  C11   C10  C9   111.67  3.000
 OID  H11A  C11  H11  107.07  3.000
 OID  H11A  C11  N12  107.69  3.000
 OID  H11   C11  N12  108.33  3.000
 OID  H11A  C11  C10  110.44  3.000
 OID  H11   C11  C10  110.48  3.000
 OID  N12   C11  C10  112.63  3.000
 OID  C13   N12  C16  106.88  3.000
 OID  C13   N12  C11  126.51  3.000
 OID  C16   N12  C11  126.47  3.000
 OID  H16   C16  N15  126.00  3.000
 OID  H16   C16  N12  121.88  3.000
 OID  N15   C16  N12  112.11  3.000
 OID  C14   N15  C16  105.20  3.000
 OID  H14   C14  C13  127.83  3.000
 OID  H14   C14  N15  121.97  3.000
 OID  C13   C14  N15  110.20  3.000
 OID  H13   C13  C14  132.12  3.000
 OID  H13   C13  N12  122.27  3.000
 OID  C14   C13  N12  105.61  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
 OID  CONST_01  C14  N15  C16  N12     0.00   0.0  0
 OID  CONST_02  N15  C14  C13  N12     0.00   0.0  0
 OID  CONST_03  C14  C13  N12  C16     0.00   0.0  0
 OID  CONST_04  C13  C14  N15  C16     0.00   0.0  0
 OID  CONST_05  C13  N12  C16  N15     0.00   0.0  0
 OID  CONST_06  N15  C16  N12  C11   180.00   0.0  0
 OID  CONST_07  C14  C13  N12  C11   180.00   0.0  0
 OID  CONST_08  H14  C14  C13  N12   180.00   0.0  0
 OID  CONST_09  H13  C13  N12  C16   180.00   0.0  0
 OID  CONST_10  H16  C16  N15  C14   180.00   0.0  0
 OID  Var_01    C16  N12  C11  C10   -97.27  30.0  3
 OID  Var_02    N12  C11  C10  C9   -179.84  30.0  1
 OID  Var_03    C4   C3   C2   O17    -5.73  30.0  3
 OID  Var_04    C5   C4   C3   C2    179.99  30.0  3
 OID  Var_05    C6   C5   C4   C3    179.65  30.0  2
 OID  Var_06    C7   C6   C5   C4    179.97  30.0  1
 OID  Var_07    C8   C7   C6   C5   -179.72  30.0  2
 OID  Var_08    C9   C8   C7   C6   -179.64  30.0  1
 OID  Var_09    C10  C9   C8   C7   -179.30  30.0  1
 OID  Var_10    C11  C10  C9   C8   -179.46  30.0  2

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
 OID  plan-1  C11  0.020
 OID  plan-1  N12  0.020
 OID  plan-1  C16  0.020
 OID  plan-1  N15  0.020
 OID  plan-1  C14  0.020
 OID  plan-1  C13  0.020
 OID  plan-1  H16  0.020
 OID  plan-1  H14  0.020
 OID  plan-1  H13  0.020
 OID  plan-2  O17  0.020
 OID  plan-2  C2   0.020
 OID  plan-2  O1   0.020
 OID  plan-2  C3   0.020

