# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 09:17:32 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](SC1=NN=C(O)NC1=O)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
 51Q  51Q  '(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid'  ligand  20  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_51Q
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
 51Q  O2  O  OC    -1  -0.599  -4.2300  -1.0508  -0.4226
 51Q  C4  C  C      0   0.462  -3.3903  -0.1449  -0.2943
 51Q  O3  O  O      0  -0.591  -3.5757   1.0840  -0.3638
 51Q  C3  C  CH1    0  -0.501  -1.9514  -0.6182   0.0122
 51Q  C5  C  CH3    0  -0.639  -1.8953  -1.4080   1.3119
 51Q  S   S  S2     0   0.083  -0.9179   0.8781   0.0711
 51Q  C   C  CR6    0  -0.089   0.6914   0.2041  -0.0075
 51Q  C2  C  CR6    0   0.567   1.7531   1.2144   0.1150
 51Q  O1  O  O      0  -0.428   1.5626   2.4000   0.2800
 51Q  N2  N  NR16   0  -0.679   3.0010   0.6594   0.0203
 51Q  C1  C  CR6    0   0.688   3.1726  -0.6709  -0.1688
 51Q  O   O  OH1    0  -0.583   4.4313  -1.0467  -0.2377
 51Q  N1  N  N      0  -0.364   2.2031  -1.5132  -0.2727
 51Q  N   N  N      0  -0.245   0.9334  -1.0470  -0.1871
 51Q  H2  H  HCH1   0   0.279  -1.5866  -1.2415  -0.8078
 51Q  H3  H  HCH3   0   0.239  -0.8809  -1.7236   1.5480
 51Q  H4  H  HCH3   0   0.224  -2.2748  -0.8183   2.1474
 51Q  H5  H  HCH3   0   0.234  -2.5120  -2.3024   1.2215
 51Q  H6  H  HNR6   0   0.443   3.8097   1.2671   0.0996
 51Q  H8  H  HOH1   0   0.498   4.4765  -2.0066  -0.3569

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
 51Q  C5  C3  single  1.522  0.020  1.522
 51Q  C3  C4  single  1.546  0.020  1.546
 51Q  C3  S   single  1.819  0.020  1.819
 51Q  O3  C4  deloc   1.245  0.020  1.245
 51Q  N   N1  single  1.355  0.020  1.355
 51Q  N   C   double  1.287  0.020  1.287
 51Q  C4  O2  deloc   1.242  0.020  1.242
 51Q  S   C   single  1.747  0.020  1.747
 51Q  N1  C1  double  1.288  0.020  1.288
 51Q  C   C2  single  1.471  0.020  1.471
 51Q  C1  O   single  1.315  0.020  1.315
 51Q  C1  N2  single  1.355  0.020  1.355
 51Q  C2  O1  double  1.212  0.020  1.212
 51Q  C2  N2  single  1.369  0.020  1.369
 51Q  C3  H2  single  0.970  0.020  1.090
 51Q  C5  H3  single  0.970  0.020  1.090
 51Q  C5  H4  single  0.970  0.020  1.090
 51Q  C5  H5  single  0.970  0.020  1.090
 51Q  N2  H6  single  0.860  0.020  1.020
 51Q  O   H8  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
 51Q  C3  C4  O3  116.88  3.000
 51Q  O3  C4  O2  127.86  3.000
 51Q  C3  C4  O2  115.25  3.000
 51Q  H2  C3  S   107.69  3.000
 51Q  H2  C3  C5  109.43  3.000
 51Q  S   C3  C5  112.22  3.000
 51Q  H2  C3  C4  109.67  3.000
 51Q  S   C3  C4  106.46  3.000
 51Q  C5  C3  C4  111.26  3.000
 51Q  H5  C5  H4  108.07  3.000
 51Q  H5  C5  H3  107.90  3.000
 51Q  H4  C5  H3  108.35  3.000
 51Q  H5  C5  C3  109.52  3.000
 51Q  H4  C5  C3  111.15  3.000
 51Q  H3  C5  C3  111.73  3.000
 51Q  C   S   C3  101.80  3.000
 51Q  N   C   C2  122.94  3.000
 51Q  C2  C   S   113.34  3.000
 51Q  N   C   S   123.69  3.000
 51Q  N2  C2  O1  123.31  3.000
 51Q  N2  C2  C   111.94  3.000
 51Q  O1  C2  C   124.74  3.000
 51Q  H6  N2  C1  119.88  3.000
 51Q  H6  N2  C2  118.57  3.000
 51Q  C1  N2  C2  121.55  3.000
 51Q  N1  C1  O   121.94  3.000
 51Q  O   C1  N2  114.15  3.000
 51Q  N1  C1  N2  123.91  3.000
 51Q  H8  O   C1  109.54  3.000
 51Q  N   N1  C1  118.36  3.000
 51Q  N1  N   C   121.29  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
 51Q  CONST_01  C1  N2  C2  C     0.00   0.0  0
 51Q  CONST_02  N1  C1  N2  C2    0.00   0.0  0
 51Q  CONST_03  N   N1  C1  N2    0.00   0.0  0
 51Q  CONST_04  O   C1  N2  C2  180.00   0.0  0
 51Q  CONST_05  C1  N2  C2  O1  180.00   0.0  0
 51Q  CONST_06  N   N1  C1  O   180.00   0.0  0
 51Q  CONST_07  H6  N2  C2  C   180.00   0.0  0
 51Q  Var_01    N   C   S   C3    5.49  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
 51Q  chir_01  C3  C5  C4  S  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
 51Q  plan-1  S   0.020
 51Q  plan-1  C   0.020
 51Q  plan-1  C2  0.020
 51Q  plan-1  O1  0.020
 51Q  plan-1  N2  0.020
 51Q  plan-1  C1  0.020
 51Q  plan-1  O   0.020
 51Q  plan-1  N1  0.020
 51Q  plan-1  N   0.020
 51Q  plan-1  H6  0.020
 51Q  plan-2  O2  0.020
 51Q  plan-2  C4  0.020
 51Q  plan-2  O3  0.020
 51Q  plan-2  C3  0.020

