# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:07:03 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: {2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N)c1nc(CC(C)C)c(O)n1CC(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
 BJF  BJF  '{2-[(1S)-1-amino-3-methylbutyl]-5-hydroxy-4-(2-methylpropyl)-1H-imidazol-1-yl}acetic acid'  ligand  44  20  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJF
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
 BJF  O2   O  OH1    0  -0.678   2.0551   2.0333   0.7794
 BJF  C1   C  CR5    0   0.483  -0.2641  -0.1598  -0.5828
 BJF  C2   C  CR5    0   0.398   1.4227   1.0414   0.1545
 BJF  N    N  NH2    0  -0.786  -1.7048  -1.3405  -2.0936
 BJF  C    C  C      0   0.475  -0.7638   3.3364   0.4185
 BJF  O    O  O      0  -0.614   0.3811   3.7773   0.1189
 BJF  CB1  C  CH2    0  -0.406  -2.0664  -1.5538   0.3940
 BJF  CB2  C  CH2    0  -0.492   3.2938  -0.4383  -0.8203
 BJF  CG1  C  CH1    0  -0.245  -3.4864  -2.1211   0.3382
 BJF  CG2  C  CH1    0  -0.225   3.7536  -1.6574  -0.0070
 BJF  CD1  C  CH3    0  -0.657   5.1209  -2.1327  -0.4848
 BJF  CD2  C  CH3    0  -0.648   3.7782  -1.3553   1.4862
 BJF  CA1  C  CH1    0  -0.226  -1.6562  -0.6736  -0.8014
 BJF  CA2  C  CR5    0   0.062   1.8869  -0.0298  -0.5532
 BJF  CA3  C  CH2    0  -0.470  -0.8602   1.8524   0.8273
 BJF  CC1  C  CH3    0  -0.648  -3.7277  -3.0297   1.5398
 BJF  CC2  C  CH3    0  -0.664  -4.5435  -1.0222   0.2827
 BJF  N2   N  N      0  -0.486   0.8131  -0.7682  -0.9938
 BJF  N3   N  NR5    0  -0.505   0.0466   0.9580   0.1346
 BJF  O1   O  OC    -1  -0.558  -1.8051   3.9916   0.4664
 BJF  H2   H  HNH2   0   0.339  -1.0230  -2.0899  -2.1054
 BJF  H3   H  HNH2   0   0.348  -2.6088  -1.7807  -2.2094
 BJF  H5   H  HCH2   0   0.216  -1.9621  -0.9747   1.3198
 BJF  H6   H  HCH2   0   0.227  -1.3476  -2.3774   0.4642
 BJF  H7   H  HCH2   0   0.218   3.9683   0.3998  -0.6155
 BJF  H8   H  HCH2   0   0.222   3.4094  -0.6681  -1.8855
 BJF  H9   H  HCH1   0   0.210  -3.5806  -2.7384  -0.5631
 BJF  H10  H  HCH1   0   0.211   3.0294  -2.4615  -0.1817
 BJF  H11  H  HCH3   0   0.211   5.8727  -1.3507  -0.3512
 BJF  H12  H  HCH3   0   0.223   5.4553  -3.0090   0.0733
 BJF  H13  H  HCH3   0   0.222   5.1048  -2.3990  -1.5433
 BJF  H14  H  HCH3   0   0.228   2.8030  -1.0265   1.8477
 BJF  H15  H  HCH3   0   0.220   4.0678  -2.2365   2.0621
 BJF  H16  H  HCH3   0   0.207   4.4983  -0.5635   1.7094
 BJF  H17  H  HCH1   0   0.241  -2.3427   0.1775  -0.8572
 BJF  H18  H  HCH2   0   0.278  -0.6771   1.7850   1.9053
 BJF  H19  H  HCH2   0   0.264  -1.8779   1.5060   0.6674
 BJF  H20  H  HCH3   0   0.213  -3.6779  -2.4636   2.4734
 BJF  H21  H  HCH3   0   0.226  -4.7134  -3.4959   1.4922
 BJF  H22  H  HCH3   0   0.224  -2.9851  -3.8277   1.5956
 BJF  H23  H  HCH3   0   0.229  -4.4744  -0.4181  -0.6231
 BJF  H24  H  HCH3   0   0.230  -5.5488  -1.4458   0.3097
 BJF  H25  H  HCH3   0   0.216  -4.4440  -0.3476   1.1366
 BJF  H27  H  HOH1   0   0.466   1.5018   2.8628   0.5729

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
 BJF  O2   C2   single    1.332  0.020  1.332
 BJF  CD1  CG2  single    1.524  0.020  1.524
 BJF  C2   CA2  aromatic  1.365  0.020  1.365
 BJF  C2   N3   aromatic  1.379  0.020  1.379
 BJF  CB2  CA2  single    1.489  0.020  1.489
 BJF  CB2  CG2  single    1.536  0.020  1.536
 BJF  O    C    deloc     1.263  0.020  1.263
 BJF  C    CA3  single    1.542  0.020  1.542
 BJF  CA2  N2   aromatic  1.376  0.020  1.376
 BJF  CG2  CD2  single    1.524  0.020  1.524
 BJF  CA3  N3   single    1.450  0.020  1.450
 BJF  N3   C1   aromatic  1.364  0.020  1.364
 BJF  N2   C1   aromatic  1.304  0.020  1.304
 BJF  C1   CA1  single    1.500  0.020  1.500
 BJF  CA1  N    single    1.455  0.020  1.455
 BJF  CA1  CB1  single    1.540  0.020  1.540
 BJF  CB1  CG1  single    1.530  0.020  1.530
 BJF  CG1  CC1  single    1.526  0.020  1.526
 BJF  CG1  CC2  single    1.526  0.020  1.526
 BJF  C    O1   deloc     1.231  0.020  1.231
 BJF  N    H2   single    0.890  0.020  1.040
 BJF  N    H3   single    0.890  0.020  1.040
 BJF  CB1  H5   single    0.970  0.020  1.090
 BJF  CB1  H6   single    0.970  0.020  1.090
 BJF  CB2  H7   single    0.970  0.020  1.090
 BJF  CB2  H8   single    0.970  0.020  1.090
 BJF  CG1  H9   single    0.970  0.020  1.090
 BJF  CG2  H10  single    0.970  0.020  1.090
 BJF  CD1  H11  single    0.970  0.020  1.090
 BJF  CD1  H12  single    0.970  0.020  1.090
 BJF  CD1  H13  single    0.970  0.020  1.090
 BJF  CD2  H14  single    0.970  0.020  1.090
 BJF  CD2  H15  single    0.970  0.020  1.090
 BJF  CD2  H16  single    0.970  0.020  1.090
 BJF  CA1  H17  single    0.970  0.020  1.090
 BJF  CA3  H18  single    0.970  0.020  1.090
 BJF  CA3  H19  single    0.970  0.020  1.090
 BJF  CC1  H20  single    0.970  0.020  1.090
 BJF  CC1  H21  single    0.970  0.020  1.090
 BJF  CC1  H22  single    0.970  0.020  1.090
 BJF  CC2  H23  single    0.970  0.020  1.090
 BJF  CC2  H24  single    0.970  0.020  1.090
 BJF  CC2  H25  single    0.970  0.020  1.090
 BJF  O2   H27  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
 BJF  H27  O2   C2   104.68  3.000
 BJF  N3   C1   N2   111.10  3.000
 BJF  N2   C1   CA1  124.13  3.000
 BJF  N3   C1   CA1  124.66  3.000
 BJF  N3   C2   CA2  106.52  3.000
 BJF  N3   C2   O2   121.71  3.000
 BJF  CA2  C2   O2   131.76  3.000
 BJF  H3   N    H2   106.14  3.000
 BJF  H3   N    CA1  109.32  3.000
 BJF  H2   N    CA1  109.07  3.000
 BJF  O1   C    CA3  116.68  3.000
 BJF  O1   C    O    126.17  3.000
 BJF  CA3  C    O    117.09  3.000
 BJF  H6   CB1  H5   106.29  3.000
 BJF  H6   CB1  CA1  107.73  3.000
 BJF  H5   CB1  CA1  109.15  3.000
 BJF  H6   CB1  CG1  109.42  3.000
 BJF  H5   CB1  CG1  108.35  3.000
 BJF  CA1  CB1  CG1  115.52  3.000
 BJF  H8   CB2  H7   106.10  3.000
 BJF  H8   CB2  CA2  109.36  3.000
 BJF  H7   CB2  CA2  109.78  3.000
 BJF  H8   CB2  CG2  108.46  3.000
 BJF  H7   CB2  CG2  108.90  3.000
 BJF  CA2  CB2  CG2  113.93  3.000
 BJF  H9   CG1  CC2  108.42  3.000
 BJF  H9   CG1  CC1  107.37  3.000
 BJF  CC2  CG1  CC1  110.36  3.000
 BJF  H9   CG1  CB1  108.57  3.000
 BJF  CC2  CG1  CB1  112.16  3.000
 BJF  CC1  CG1  CB1  109.81  3.000
 BJF  H10  CG2  CD2  108.19  3.000
 BJF  H10  CG2  CD1  108.30  3.000
 BJF  CD2  CG2  CD1  110.76  3.000
 BJF  H10  CG2  CB2  107.46  3.000
 BJF  CD2  CG2  CB2  111.49  3.000
 BJF  CD1  CG2  CB2  110.50  3.000
 BJF  H13  CD1  H12  107.73  3.000
 BJF  H13  CD1  H11  107.64  3.000
 BJF  H12  CD1  H11  107.53  3.000
 BJF  H13  CD1  CG2  111.51  3.000
 BJF  H12  CD1  CG2  111.40  3.000
 BJF  H11  CD1  CG2  110.83  3.000
 BJF  H16  CD2  H15  107.58  3.000
 BJF  H16  CD2  H14  107.63  3.000
 BJF  H15  CD2  H14  107.80  3.000
 BJF  H16  CD2  CG2  110.75  3.000
 BJF  H15  CD2  CG2  111.17  3.000
 BJF  H14  CD2  CG2  111.73  3.000
 BJF  H17  CA1  CB1  108.47  3.000
 BJF  H17  CA1  N    106.86  3.000
 BJF  CB1  CA1  N    114.74  3.000
 BJF  H17  CA1  C1   108.85  3.000
 BJF  CB1  CA1  C1   109.26  3.000
 BJF  N    CA1  C1   108.51  3.000
 BJF  N2   CA2  CB2  122.19  3.000
 BJF  N2   CA2  C2   108.77  3.000
 BJF  CB2  CA2  C2   129.01  3.000
 BJF  H19  CA3  H18  106.35  3.000
 BJF  H19  CA3  N3   108.59  3.000
 BJF  H18  CA3  N3   109.13  3.000
 BJF  H19  CA3  C    109.04  3.000
 BJF  H18  CA3  C    108.03  3.000
 BJF  N3   CA3  C    115.33  3.000
 BJF  H22  CC1  H21  107.72  3.000
 BJF  H22  CC1  H20  107.70  3.000
 BJF  H21  CC1  H20  107.44  3.000
 BJF  H22  CC1  CG1  111.59  3.000
 BJF  H21  CC1  CG1  111.28  3.000
 BJF  H20  CC1  CG1  110.93  3.000
 BJF  H25  CC2  H24  107.71  3.000
 BJF  H25  CC2  H23  107.53  3.000
 BJF  H24  CC2  H23  107.09  3.000
 BJF  H25  CC2  CG1  110.68  3.000
 BJF  H24  CC2  CG1  110.97  3.000
 BJF  H23  CC2  CG1  112.65  3.000
 BJF  CA2  N2   C1   107.07  3.000
 BJF  CA3  N3   C2   125.45  3.000
 BJF  CA3  N3   C1   127.91  3.000
 BJF  C2   N3   C1   106.53  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
 BJF  CONST_01  CA2  C2   N3   C1      0.00   0.0  0
 BJF  CONST_02  C2   CA2  N2   C1      0.00   0.0  0
 BJF  CONST_03  N2   C1   N3   C2      0.00   0.0  0
 BJF  CONST_04  N3   C1   N2   CA2     0.00   0.0  0
 BJF  CONST_05  N3   C2   CA2  N2      0.00   0.0  0
 BJF  CONST_06  N2   CA2  C2   O2    180.00   0.0  0
 BJF  CONST_07  C1   N3   C2   O2    180.00   0.0  0
 BJF  CONST_08  CB2  CA2  N2   C1    180.00   0.0  0
 BJF  CONST_09  CA1  C1   N3   C2    180.00   0.0  0
 BJF  CONST_10  N3   C2   CA2  CB2   180.00   0.0  0
 BJF  CONST_11  CA2  N2   C1   CA1   180.00   0.0  0
 BJF  CONST_12  CA3  N3   C2   CA2   180.00   0.0  0
 BJF  CONST_13  N2   C1   N3   CA3   180.00   0.0  0
 BJF  Var_01    C    CA3  N3   C1   -124.16  30.0  2
 BJF  Var_02    CG2  CB2  CA2  C2    105.92  30.0  3
 BJF  Var_03    N3   CA3  C    O     -34.91  30.0  3
 BJF  Var_04    CA2  CB2  CG2  CD1   171.67  30.0  2
 BJF  Var_05    CC1  CG1  CB1  CA1   176.89  30.0  3
 BJF  Var_06    H20  CC1  CG1  CB1    63.91  30.0  3
 BJF  Var_07    H23  CC2  CG1  CB1    63.67  30.0  3
 BJF  Var_08    H11  CD1  CG2  CB2    61.20  30.0  3
 BJF  Var_09    H14  CD2  CG2  CB2    57.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BJF  chir_01  CA1  C1  N  CB1  negativ

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
 BJF  plan-1  O2   0.020
 BJF  plan-1  C1   0.020
 BJF  plan-1  C2   0.020
 BJF  plan-1  CB2  0.020
 BJF  plan-1  CA1  0.020
 BJF  plan-1  CA2  0.020
 BJF  plan-1  CA3  0.020
 BJF  plan-1  N2   0.020
 BJF  plan-1  N3   0.020
 BJF  plan-2  C    0.020
 BJF  plan-2  O    0.020
 BJF  plan-2  CA3  0.020
 BJF  plan-2  O1   0.020

