# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:00:04 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1scc(n1)C(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
 7NF  7NF  '2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid'  ligand  19  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7NF
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
 7NF  O11  O  O      0  -0.590   4.1506   0.5986   0.0188
 7NF  C47  C  C      0   0.372   3.3120  -0.3206  -0.0121
 7NF  C48  C  CR5    0   0.148   1.8614   0.1238   0.0091
 7NF  N9   N  N      0  -0.353   0.8376  -0.7700  -0.0101
 7NF  C50  C  CR5    0  -0.088  -0.3114  -0.1750   0.0105
 7NF  C51  C  C      0   0.560  -1.5976  -0.9025  -0.0061
 7NF  O10  O  O      0  -0.430  -1.6839  -2.1024  -0.0370
 7NF  O9   O  O2     0  -0.460  -2.6108  -0.0582   0.0169
 7NF  C52  C  CH2    0  -0.181  -3.9456  -0.5973   0.0040
 7NF  C53  C  CH3    0  -0.689  -4.9130   0.5586   0.0349
 7NF  S    S  S2     0   0.293  -0.2334   1.5455   0.0555
 7NF  C49  C  CR15   0  -0.513   1.4621   1.4334   0.0459
 7NF  H2   H  HCH2   0   0.243  -4.0809  -1.2007  -0.8953
 7NF  H3   H  HCH2   0   0.243  -4.0799  -1.2478   0.8701
 7NF  H4   H  HCH3   0   0.239  -4.7953   1.1586   0.9370
 7NF  H5   H  HCH3   0   0.239  -4.7953   1.2052  -0.8342
 7NF  H6   H  HCH3   0   0.242  -5.9297   0.1669   0.0249
 7NF  H7   H  HCR5   0   0.310   2.0868   2.3121   0.0663
 7NF  OXT  O  OC    -1  -0.587   3.5139  -1.5438  -0.0591

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
 7NF  C52  C53  single    1.508  0.020  1.508
 7NF  C52  O9   single    1.440  0.020  1.440
 7NF  O9   C51  single    1.319  0.020  1.319
 7NF  O10  C51  double    1.203  0.020  1.203
 7NF  C51  C50  single    1.478  0.020  1.478
 7NF  N9   C50  aromatic  1.294  0.020  1.294
 7NF  N9   C48  aromatic  1.359  0.020  1.359
 7NF  C50  S    aromatic  1.723  0.020  1.723
 7NF  C47  C48  single    1.517  0.020  1.517
 7NF  C47  O11  deloc     1.245  0.020  1.245
 7NF  C48  C49  aromatic  1.370  0.020  1.370
 7NF  S    C49  aromatic  1.699  0.020  1.699
 7NF  C52  H2   single    0.970  0.020  1.090
 7NF  C52  H3   single    0.970  0.020  1.090
 7NF  C53  H4   single    0.970  0.020  1.090
 7NF  C53  H5   single    0.970  0.020  1.090
 7NF  C53  H6   single    0.970  0.020  1.090
 7NF  C49  H7   single    0.930  0.020  1.080
 7NF  C47  OXT  deloc     1.241  0.020  1.241

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
 7NF  OXT  C47  C48  116.42  3.000
 7NF  OXT  C47  O11  128.27  3.000
 7NF  C48  C47  O11  115.31  3.000
 7NF  C49  C48  N9   114.17  3.000
 7NF  C49  C48  C47  124.00  3.000
 7NF  N9   C48  C47  121.82  3.000
 7NF  C50  N9   C48  111.48  3.000
 7NF  S    C50  C51  122.09  3.000
 7NF  S    C50  N9   114.80  3.000
 7NF  C51  C50  N9   123.11  3.000
 7NF  O9   C51  O10  125.70  3.000
 7NF  O10  C51  C50  123.61  3.000
 7NF  O9   C51  C50  110.69  3.000
 7NF  C52  O9   C51  118.19  3.000
 7NF  H3   C52  H2   108.01  3.000
 7NF  H3   C52  C53  111.21  3.000
 7NF  H2   C52  C53  111.17  3.000
 7NF  H3   C52  O9   109.28  3.000
 7NF  H2   C52  O9   109.23  3.000
 7NF  C53  C52  O9   107.92  3.000
 7NF  H6   C53  H5   107.87  3.000
 7NF  H6   C53  H4   107.84  3.000
 7NF  H5   C53  H4   108.77  3.000
 7NF  H6   C53  C52  108.84  3.000
 7NF  H5   C53  C52  111.67  3.000
 7NF  H4   C53  C52  111.70  3.000
 7NF  C49  S    C50   88.81  3.000
 7NF  H7   C49  S    121.62  3.000
 7NF  H7   C49  C48  127.64  3.000
 7NF  S    C49  C48  110.74  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
 7NF  CONST_01  S    C50  N9   C48     0.00   0.0  0
 7NF  CONST_02  C50  S    C49  C48     0.00   0.0  0
 7NF  CONST_03  C49  S    C50  N9      0.00   0.0  0
 7NF  CONST_04  S    C49  C48  N9      0.00   0.0  0
 7NF  CONST_05  C49  C48  N9   C50     0.00   0.0  0
 7NF  CONST_06  C50  N9   C48  C47   180.00   0.0  0
 7NF  CONST_07  S    C49  C48  C47   180.00   0.0  0
 7NF  CONST_08  C51  C50  N9   C48   180.00   0.0  0
 7NF  CONST_09  C49  S    C50  C51   180.00   0.0  0
 7NF  CONST_10  H7   C49  C48  N9    180.00   0.0  0
 7NF  Var_01    N9   C48  C47  O11  -179.49  30.0  2
 7NF  Var_02    O9   C51  C50  N9   -179.80  30.0  2
 7NF  Var_03    C53  C52  O9   C51  -179.99  30.0  1
 7NF  Var_04    H4   C53  C52  O9    -61.08  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
 7NF  plan-1  C47  0.020
 7NF  plan-1  C48  0.020
 7NF  plan-1  N9   0.020
 7NF  plan-1  C50  0.020
 7NF  plan-1  C51  0.020
 7NF  plan-1  S    0.020
 7NF  plan-1  C49  0.020
 7NF  plan-1  H7   0.020
 7NF  plan-2  O11  0.020
 7NF  plan-2  C47  0.020
 7NF  plan-2  C48  0.020
 7NF  plan-2  OXT  0.020
 7NF  plan-3  C50  0.020
 7NF  plan-3  C51  0.020
 7NF  plan-3  O10  0.020
 7NF  plan-3  O9   0.020

