# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:13:47 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(CO)c(CO)c1O
#
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
 UEG  UEG  4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol  ligand  23  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UEG
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
 UEG  OP4  O  OH1   0  -0.669   3.1461   1.3868  -0.1408
 UEG  C5A  C  CH2   0  -0.193   2.4813   0.1571   0.0141
 UEG  C5   C  CR6   0  -0.048   0.9932   0.3797  -0.0026
 UEG  C6   C  CR16  0  -0.139   0.4603   1.6322   0.2671
 UEG  N1   N  N     0  -0.406  -0.8435   1.8850   0.2845
 UEG  C2   C  CR6   0   0.121  -1.7021   0.9097   0.0389
 UEG  C3   C  CR6   0   0.257  -1.2581  -0.3910  -0.2396
 UEG  C4   C  CR6   0   0.054   0.1056  -0.6687  -0.2691
 UEG  C4A  C  CH2   0  -0.246   0.6129  -2.0551  -0.5552
 UEG  O4A  O  OH1   0  -0.664   1.2450  -2.5435   0.6106
 UEG  O3   O  OH1   0  -0.624  -2.1231  -1.3953  -0.4857
 UEG  C2A  C  CH3   0  -0.786  -3.1682   1.2276   0.0691
 UEG  HP4  H  HOH1  0   0.462   4.0825   1.2384   0.0169
 UEG  H5A  H  HCH2  0   0.212   2.7576  -0.5450  -0.7834
 UEG  H5B  H  HCH2  0   0.228   2.7540  -0.3286   0.9580
 UEG  H6   H  HCR6  0   0.255   1.1080   2.4732   0.4779
 UEG  H2A  H  HCH3  0   0.256  -3.6529   1.0260  -0.8896
 UEG  H2B  H  HCH3  0   0.256  -3.6987   0.6518   0.8322
 UEG  H2C  H  HCH3  0   0.271  -3.3126   2.2814   0.2954
 UEG  H3   H  HOH1  0   0.486  -3.0355  -1.0913  -0.4307
 UEG  H4A  H  HCH2  0   0.235  -0.2046  -2.7087  -0.8692
 UEG  H4B  H  HCH2  0   0.222   1.3118  -2.0074  -1.3998
 UEG  H5   H  HOH1  0   0.458   1.7015  -3.3580   0.3787

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
 UEG  OP4  C5A  single    1.406  0.020  1.406
 UEG  C5A  C5   single    1.505  0.020  1.505
 UEG  C5   C6   aromatic  1.388  0.020  1.388
 UEG  C5   C4   aromatic  1.399  0.020  1.399
 UEG  C6   N1   aromatic  1.328  0.020  1.328
 UEG  N1   C2   aromatic  1.322  0.020  1.322
 UEG  C2   C3   aromatic  1.402  0.020  1.402
 UEG  C2   C2A  single    1.500  0.020  1.500
 UEG  C3   C4   aromatic  1.392  0.020  1.392
 UEG  C3   O3   single    1.348  0.020  1.348
 UEG  C4   C4A  single    1.504  0.020  1.504
 UEG  C4A  O4A  single    1.413  0.020  1.413
 UEG  C4A  H4A  single    0.970  0.020  1.090
 UEG  C4A  H4B  single    0.970  0.020  1.090
 UEG  OP4  HP4  single    0.850  0.020  0.980
 UEG  C5A  H5A  single    0.970  0.020  1.090
 UEG  C5A  H5B  single    0.970  0.020  1.090
 UEG  C6   H6   single    0.930  0.020  1.080
 UEG  C2A  H2A  single    0.970  0.020  1.090
 UEG  C2A  H2B  single    0.970  0.020  1.090
 UEG  C2A  H2C  single    0.970  0.020  1.090
 UEG  O3   H3   single    0.850  0.020  0.980
 UEG  O4A  H5   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
 UEG  HP4  OP4  C5A  107.90  3.000
 UEG  H5B  C5A  H5A  106.23  3.000
 UEG  H5B  C5A  C5   108.73  3.000
 UEG  H5A  C5A  C5   109.60  3.000
 UEG  H5B  C5A  OP4  111.39  3.000
 UEG  H5A  C5A  OP4  111.12  3.000
 UEG  C5   C5A  OP4  109.69  3.000
 UEG  C4   C5   C6   118.01  3.000
 UEG  C4   C5   C5A  121.24  3.000
 UEG  C6   C5   C5A  120.74  3.000
 UEG  H6   C6   N1   115.92  3.000
 UEG  H6   C6   C5   120.63  3.000
 UEG  N1   C6   C5   123.46  3.000
 UEG  C2   N1   C6   119.64  3.000
 UEG  C2A  C2   C3   120.66  3.000
 UEG  C2A  C2   N1   118.32  3.000
 UEG  C3   C2   N1   121.03  3.000
 UEG  O3   C3   C4   118.43  3.000
 UEG  O3   C3   C2   121.61  3.000
 UEG  C4   C3   C2   119.96  3.000
 UEG  C4A  C4   C3   121.23  3.000
 UEG  C4A  C4   C5   120.86  3.000
 UEG  C3   C4   C5   117.90  3.000
 UEG  H4B  C4A  H4A  106.34  3.000
 UEG  H4B  C4A  O4A  111.41  3.000
 UEG  H4A  C4A  O4A  111.40  3.000
 UEG  H4B  C4A  C4   108.74  3.000
 UEG  H4A  C4A  C4   110.71  3.000
 UEG  O4A  C4A  C4   108.22  3.000
 UEG  H5   O4A  C4A  107.81  3.000
 UEG  H3   O3   C3   111.23  3.000
 UEG  H2C  C2A  H2B  107.50  3.000
 UEG  H2C  C2A  H2A  107.60  3.000
 UEG  H2B  C2A  H2A  107.45  3.000
 UEG  H2C  C2A  C2   109.83  3.000
 UEG  H2B  C2A  C2   112.12  3.000
 UEG  H2A  C2A  C2   112.12  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
 UEG  CONST_01  C2   N1   C6   C5     0.00   0.0  0
 UEG  CONST_02  C2   C3   C4   C5     0.00   0.0  0
 UEG  CONST_03  C3   C4   C5   C6     0.00   0.0  0
 UEG  CONST_04  C3   C2   N1   C6     0.00   0.0  0
 UEG  CONST_05  C4   C5   C6   N1     0.00   0.0  0
 UEG  CONST_06  C4   C3   C2   N1     0.00   0.0  0
 UEG  CONST_07  N1   C6   C5   C5A  180.00   0.0  0
 UEG  CONST_08  C3   C4   C5   C5A  180.00   0.0  0
 UEG  CONST_09  O3   C3   C4   C5   180.00   0.0  0
 UEG  CONST_10  C4A  C4   C5   C6   180.00   0.0  0
 UEG  CONST_11  C2A  C2   N1   C6   180.00   0.0  0
 UEG  CONST_12  O3   C3   C2   N1   180.00   0.0  0
 UEG  CONST_13  C4A  C4   C3   C2   180.00   0.0  0
 UEG  CONST_14  C2A  C2   C3   C4   180.00   0.0  0
 UEG  CONST_15  H6   C6   N1   C2   180.00   0.0  0
 UEG  Var_01    C6   C5   C5A  OP4  -20.40  30.0  2
 UEG  Var_02    O4A  C4A  C4   C5    65.18  30.0  2
 UEG  Var_03    H2A  C2A  C2   N1   120.04  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
 UEG  plan-1  C5A  0.020
 UEG  plan-1  C5   0.020
 UEG  plan-1  C6   0.020
 UEG  plan-1  N1   0.020
 UEG  plan-1  C2   0.020
 UEG  plan-1  C3   0.020
 UEG  plan-1  C4   0.020
 UEG  plan-1  C4A  0.020
 UEG  plan-1  O3   0.020
 UEG  plan-1  C2A  0.020
 UEG  plan-1  H6   0.020

