# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:53:47 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCc1[nH]cc(CO)n1
#
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
 OJM  OJM  'ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate'  ligand  28  14  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OJM
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
 OJM  CB   C  CR15  0  -0.134   3.3582   0.8021  -0.6219
 OJM  CA   C  CR5   0   0.090   3.1175  -0.3420   0.0822
 OJM  C8   C  CR5   0   0.464   1.2780   0.7547   0.0926
 OJM  C4   C  C     0   0.608  -2.5487   0.4865   0.1795
 OJM  C1   C  CH3   0  -0.689  -5.5011  -1.5366  -0.4056
 OJM  C    C  CH2   0  -0.223   4.0502  -1.4647   0.3823
 OJM  C7   C  CH2   0  -0.533  -0.1283   1.1845   0.3368
 OJM  C6   C  CH2   0  -0.584  -1.1192   0.1183  -0.1129
 OJM  C2   C  CH2   0  -0.182  -4.7858  -0.2880   0.0493
 OJM  N9   N  NR15  0  -0.609   2.1708   1.4847  -0.6027
 OJM  N    N  N     0  -0.477   1.8227  -0.3600   0.5200
 OJM  O5   O  O     0  -0.455  -2.9089   1.5320   0.6617
 OJM  O    O  OH1   0  -0.669   5.3088  -1.1607  -0.1662
 OJM  O3   O  O2    0  -0.459  -3.3790  -0.4866  -0.1664
 OJM  H1   H  HCR5  0   0.279   4.2322   1.1873  -1.1174
 OJM  H2   H  HCH3  0   0.236  -5.3464  -1.7243  -1.4681
 OJM  H3   H  HCH3  0   0.236  -5.1746  -2.4127   0.1549
 OJM  H4   H  HCH3  0   0.239  -6.5716  -1.4156  -0.2405
 OJM  H5   H  HCH2  0   0.209   4.1016  -1.6107   1.4699
 OJM  H6   H  HCH2  0   0.208   3.6403  -2.3970  -0.0301
 OJM  H7   H  HCH2  0   0.266  -0.2606   1.3854   1.4026
 OJM  H8   H  HCH2  0   0.263  -0.3206   2.1252  -0.1813
 OJM  H9   H  HCH2  0   0.284  -0.8937  -0.8360   0.3691
 OJM  H10  H  HCH2  0   0.289  -1.0230  -0.0629  -1.1875
 OJM  H11  H  HCH2  0   0.235  -5.1250   0.5834  -0.5145
 OJM  H12  H  HCH2  0   0.235  -4.9709  -0.0959   1.1080
 OJM  H13  H  HNR5  0   0.413   2.0007   2.3790  -1.0345
 OJM  H15  H  HOH1  0   0.460   5.9142  -1.8720   0.0596

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
 OJM  C1  C2   single    1.509  0.020  1.509
 OJM  N9  CB   aromatic  1.370  0.020  1.370
 OJM  N9  C8   aromatic  1.347  0.020  1.347
 OJM  CB  CA   aromatic  1.365  0.020  1.365
 OJM  O3  C2   single    1.437  0.020  1.437
 OJM  O3  C4   single    1.325  0.020  1.325
 OJM  C6  C4   single    1.505  0.020  1.505
 OJM  C6  C7   single    1.523  0.020  1.523
 OJM  C4  O5   double    1.206  0.020  1.206
 OJM  C8  C7   single    1.491  0.020  1.491
 OJM  C8  N    aromatic  1.312  0.020  1.312
 OJM  CA  N    aromatic  1.367  0.020  1.367
 OJM  CA  C    single    1.490  0.020  1.490
 OJM  O   C    single    1.406  0.020  1.406
 OJM  CB  H1   single    0.930  0.020  1.080
 OJM  C1  H2   single    0.970  0.020  1.090
 OJM  C1  H3   single    0.970  0.020  1.090
 OJM  C1  H4   single    0.970  0.020  1.090
 OJM  C   H5   single    0.970  0.020  1.090
 OJM  C   H6   single    0.970  0.020  1.090
 OJM  C7  H7   single    0.970  0.020  1.090
 OJM  C7  H8   single    0.970  0.020  1.090
 OJM  C6  H9   single    0.970  0.020  1.090
 OJM  C6  H10  single    0.970  0.020  1.090
 OJM  C2  H11  single    0.970  0.020  1.090
 OJM  C2  H12  single    0.970  0.020  1.090
 OJM  N9  H13  single    0.860  0.020  1.020
 OJM  O   H15  single    0.850  0.020  0.980

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
 OJM  H1   CB  N9   122.16  3.000
 OJM  H1   CB  CA   132.91  3.000
 OJM  N9   CB  CA   104.93  3.000
 OJM  N    CA  C    121.23  3.000
 OJM  C    CA  CB   128.69  3.000
 OJM  N    CA  CB   110.08  3.000
 OJM  N    C8  N9   110.70  3.000
 OJM  N    C8  C7   125.68  3.000
 OJM  N9   C8  C7   123.63  3.000
 OJM  O3   C4  O5   123.62  3.000
 OJM  O5   C4  C6   124.98  3.000
 OJM  O3   C4  C6   111.40  3.000
 OJM  H4   C1  H3   107.79  3.000
 OJM  H4   C1  H2   107.83  3.000
 OJM  H3   C1  H2   108.68  3.000
 OJM  H4   C1  C2   109.15  3.000
 OJM  H3   C1  C2   111.59  3.000
 OJM  H2   C1  C2   111.65  3.000
 OJM  H6   C   H5   106.04  3.000
 OJM  H6   C   O    111.78  3.000
 OJM  H5   C   O    111.90  3.000
 OJM  H6   C   CA   109.28  3.000
 OJM  H5   C   CA   109.20  3.000
 OJM  O    C   CA   108.59  3.000
 OJM  H8   C7  H7   106.46  3.000
 OJM  H8   C7  C6   110.40  3.000
 OJM  H7   C7  C6   109.75  3.000
 OJM  H8   C7  C8   109.70  3.000
 OJM  H7   C7  C8   109.09  3.000
 OJM  C6   C7  C8   111.31  3.000
 OJM  H10  C6  H9   105.70  3.000
 OJM  H10  C6  C7   110.41  3.000
 OJM  H9   C6  C7   110.29  3.000
 OJM  H10  C6  C4   108.35  3.000
 OJM  H9   C6  C4   108.90  3.000
 OJM  C7   C6  C4   112.91  3.000
 OJM  H12  C2  H11  107.91  3.000
 OJM  H12  C2  O3   109.63  3.000
 OJM  H11  C2  O3   109.69  3.000
 OJM  H12  C2  C1   110.95  3.000
 OJM  H11  C2  C1   110.93  3.000
 OJM  O3   C2  C1   107.72  3.000
 OJM  H13  N9  C8   126.19  3.000
 OJM  H13  N9  CB   125.64  3.000
 OJM  C8   N9  CB   108.17  3.000
 OJM  C8   N   CA   106.13  3.000
 OJM  H15  O   C    108.19  3.000
 OJM  C2   O3  C4   118.21  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
 OJM  CONST_01  N    C8  N9  CB     0.00   0.0  0
 OJM  CONST_02  C8   N   CA  CB     0.00   0.0  0
 OJM  CONST_03  C8   N9  CB  CA     0.00   0.0  0
 OJM  CONST_04  N9   C8  N   CA     0.00   0.0  0
 OJM  CONST_05  N    CA  CB  N9     0.00   0.0  0
 OJM  CONST_06  C7   C8  N9  CB   180.00   0.0  0
 OJM  CONST_07  C7   C8  N   CA   180.00   0.0  0
 OJM  CONST_08  C    CA  N   C8   180.00   0.0  0
 OJM  CONST_09  N9   CB  CA  C    180.00   0.0  0
 OJM  CONST_10  H13  N9  CB  CA   180.00   0.0  0
 OJM  CONST_11  H1   CB  N9  C8   180.00   0.0  0
 OJM  Var_01    O    C   CA  CB     1.38  30.0  2
 OJM  Var_02    N9   C8  C7  C6   126.09  30.0  1
 OJM  Var_03    C4   C6  C7  C8   177.16  30.0  2
 OJM  Var_04    C1   C2  O3  C4  -179.23  30.0  3
 OJM  Var_05    O3   C4  C6  C7  -177.08  30.0  3
 OJM  Var_06    H2   C1  C2  O3   -61.57  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
 OJM  plan-1  CB   0.020
 OJM  plan-1  CA   0.020
 OJM  plan-1  C8   0.020
 OJM  plan-1  C    0.020
 OJM  plan-1  C7   0.020
 OJM  plan-1  N9   0.020
 OJM  plan-1  N    0.020
 OJM  plan-1  H1   0.020
 OJM  plan-1  H13  0.020
 OJM  plan-2  C4   0.020
 OJM  plan-2  C6   0.020
 OJM  plan-2  O5   0.020
 OJM  plan-2  O3   0.020

