# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 05:25:19 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-propan-2-ylimidazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1ccnc1C(O)=O
#
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
 HKU  HKU  "1-propan-2-ylimidazole-2-carboxylic acid"  ligand  20  11  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HKU
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
 HKU  C10  C  CH3    0  -0.665  14.9065  -19.4892  16.8910
 HKU  C11  C  CH3    0  -0.643  12.9667  -20.9361  17.5976
 HKU  C01  C  CR15   0  -0.228  11.5582  -16.9348  17.4330
 HKU  C02  C  CR15   0  -0.113  12.4066  -17.8792  16.9300
 HKU  N03  N  NR5    0  -0.429  12.9353  -18.5220  18.0106
 HKU  C04  C  CR5    0   0.266  12.3788  -17.9619  19.1245
 HKU  N05  N  N      0  -0.454  11.5460  -16.9968  18.7884
 HKU  C06  C  C      0   0.366  12.6685  -18.3332  20.5704
 HKU  O07  O  OC    -1  -0.577  11.8579  -17.8932  21.3993
 HKU  O08  O  O      0  -0.580  13.6859  -19.0185  20.7956
 HKU  C09  C  CH1    0  -0.132  13.8000  -19.7007  17.9130
 HKU  H1   H  HCH3   0   0.239  15.4791  -18.5859  17.1021
 HKU  H2   H  HCH3   0   0.242  15.5911  -20.3364  16.9289
 HKU  H3   H  HCH3   0   0.225  14.5254  -19.4256  15.8706
 HKU  H4   H  HCH3   0   0.234  12.1911  -21.0897  18.3484
 HKU  H5   H  HCH3   0   0.223  12.4861  -20.8540  16.6209
 HKU  H6   H  HCH3   0   0.232  13.6011  -21.8229  17.5844
 HKU  H10  H  HCH1   0   0.277  14.2472  -19.8155  18.8949
 HKU  H7   H  HCR5   0   0.237  10.9656  -16.2182  16.8839
 HKU  H8   H  HCR5   0   0.280  12.6608  -18.1390  15.9157

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
 HKU  C10  C09  single    1.521  0.020  1.521
 HKU  C02  C01  aromatic  1.366  0.020  1.366
 HKU  C02  N03  aromatic  1.364  0.020  1.364
 HKU  C01  N05  aromatic  1.357  0.020  1.357
 HKU  C11  C09  single    1.523  0.020  1.523
 HKU  C09  N03  single    1.465  0.020  1.465
 HKU  N03  C04  aromatic  1.365  0.020  1.365
 HKU  N05  C04  aromatic  1.318  0.020  1.318
 HKU  C04  C06  single    1.521  0.020  1.521
 HKU  C06  O08  deloc     1.247  0.020  1.247
 HKU  C06  O07  deloc     1.240  0.020  1.240
 HKU  C10  H1   single    0.970  0.020  1.090
 HKU  C10  H2   single    0.970  0.020  1.090
 HKU  C10  H3   single    0.970  0.020  1.090
 HKU  C11  H4   single    0.970  0.020  1.090
 HKU  C11  H5   single    0.970  0.020  1.090
 HKU  C11  H6   single    0.970  0.020  1.090
 HKU  C01  H7   single    0.930  0.020  1.080
 HKU  C02  H8   single    0.930  0.020  1.080
 HKU  C09  H10  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
 HKU  H3   C10  H2   107.29  3.000
 HKU  H3   C10  H1   108.44  3.000
 HKU  H2   C10  H1   107.90  3.000
 HKU  H3   C10  C09  112.49  3.000
 HKU  H2   C10  C09  108.99  3.000
 HKU  H1   C10  C09  111.54  3.000
 HKU  H6   C11  H5   107.84  3.000
 HKU  H6   C11  H4   107.92  3.000
 HKU  H5   C11  H4   108.28  3.000
 HKU  H6   C11  C09  110.11  3.000
 HKU  H5   C11  C09  111.41  3.000
 HKU  H4   C11  C09  111.15  3.000
 HKU  H7   C01  N05  122.23  3.000
 HKU  H7   C01  C02  127.77  3.000
 HKU  N05  C01  C02  110.00  3.000
 HKU  H8   C02  N03  122.74  3.000
 HKU  H8   C02  C01  131.31  3.000
 HKU  N03  C02  C01  105.95  3.000
 HKU  C09  N03  C04  128.68  3.000
 HKU  C04  N03  C02  107.16  3.000
 HKU  C09  N03  C02  123.72  3.000
 HKU  C06  C04  N05  122.79  3.000
 HKU  C06  C04  N03  126.72  3.000
 HKU  N05  C04  N03  110.48  3.000
 HKU  C04  N05  C01  106.41  3.000
 HKU  O08  C06  O07  127.42  3.000
 HKU  O07  C06  C04  115.11  3.000
 HKU  O08  C06  C04  117.46  3.000
 HKU  H10  C09  N03  105.55  3.000
 HKU  H10  C09  C11  109.09  3.000
 HKU  N03  C09  C11  110.08  3.000
 HKU  H10  C09  C10  108.85  3.000
 HKU  N03  C09  C10  111.24  3.000
 HKU  C11  C09  C10  111.81  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
 HKU  CONST_01  C04  N03  C02  C01     0.00   0.0  0
 HKU  CONST_02  N03  C04  N05  C01     0.00   0.0  0
 HKU  CONST_03  C04  N05  C01  C02     0.00   0.0  0
 HKU  CONST_04  N05  C04  N03  C02     0.00   0.0  0
 HKU  CONST_05  N05  C01  C02  N03     0.00   0.0  0
 HKU  CONST_06  C09  N03  C02  C01   180.00   0.0  0
 HKU  CONST_07  C06  C04  N05  C01   180.00   0.0  0
 HKU  CONST_08  C06  C04  N03  C02   180.00   0.0  0
 HKU  CONST_09  C09  N03  C04  N05   180.00   0.0  0
 HKU  CONST_10  H7   C01  C02  N03   180.00   0.0  0
 HKU  CONST_11  H8   C02  N03  C04   180.00   0.0  0
 HKU  CONST_12  H7   C01  N05  C04   180.00   0.0  0
 HKU  CONST_13  H8   C02  C01  N05   180.00   0.0  0
 HKU  Var_01    C02  N03  C09  C10    48.17  30.0  2
 HKU  Var_02    C04  N03  C09  C10  -140.47  30.0  2
 HKU  Var_03    C02  N03  C09  C11   -76.34  30.0  2
 HKU  Var_04    C04  N03  C09  C11    95.01  30.0  2
 HKU  Var_05    O08  C06  C04  N03    15.18  30.0  2
 HKU  Var_06    O07  C06  C04  N03  -165.78  30.0  2
 HKU  Var_07    O08  C06  C04  N05  -163.14  30.0  2
 HKU  Var_08    O07  C06  C04  N05    15.90  30.0  2
 HKU  Var_09    H10  C09  N03  C02   166.07  30.0  2
 HKU  Var_10    H10  C09  N03  C04   -22.58  30.0  2
 HKU  Var_11    H1   C10  C09  N03    54.58  30.0  3
 HKU  Var_12    H2   C10  C09  N03   173.61  30.0  3
 HKU  Var_13    H3   C10  C09  N03   -67.52  30.0  3
 HKU  Var_14    H4   C11  C09  N03   -57.06  30.0  3
 HKU  Var_15    H5   C11  C09  N03    63.80  30.0  3
 HKU  Var_16    H6   C11  C09  N03  -176.60  30.0  3
 HKU  Var_17    H4   C11  C09  C10   178.76  30.0  3
 HKU  Var_18    H5   C11  C09  C10   -60.38  30.0  3
 HKU  Var_19    H6   C11  C09  C10    59.23  30.0  3
 HKU  Var_20    H1   C10  C09  C11   178.11  30.0  3
 HKU  Var_21    H2   C10  C09  C11   -62.85  30.0  3
 HKU  Var_22    H3   C10  C09  C11    56.01  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
 HKU  plan-1  C01  0.020
 HKU  plan-1  C02  0.020
 HKU  plan-1  N03  0.020
 HKU  plan-1  C04  0.020
 HKU  plan-1  N05  0.020
 HKU  plan-1  C06  0.020
 HKU  plan-1  C09  0.020
 HKU  plan-1  H7   0.020
 HKU  plan-1  H8   0.020
 HKU  plan-2  C04  0.020
 HKU  plan-2  C06  0.020
 HKU  plan-2  O07  0.020
 HKU  plan-2  O08  0.020

