# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:57:12 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: (2~{S})-2-methyl-3-sulfanyl-~{N}-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CS)C(=O)Nc1cccc(c1)c2n[nH]nn2
#
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
 G0O  G0O  (2~{S})-2-methyl-3-sulfanyl-~{N}-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]propanamide  ligand  31  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0O
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
 G0O  C18  C  CH3   0  -0.646  10.8898  101.2900  81.9544
 G0O  C01  C  CR16  0  -0.306   7.5214   95.0935  84.1659
 G0O  C02  C  CR16  0  -0.226   6.8087   95.7348  83.1655
 G0O  C03  C  CR16  0  -0.341   7.1636   97.0053  82.7495
 G0O  C04  C  CR6   0   0.401   8.2485   97.6645  83.3333
 G0O  C05  C  CR16  0  -0.361   8.9710   97.0239  84.3377
 G0O  C06  C  CR6   0   0.065   8.6056   95.7431  84.7473
 G0O  C07  C  CR5   0   0.367   9.3846   95.0852  85.7936
 G0O  N08  N  N     0  -0.337  10.4172   95.6531  86.4460
 G0O  N09  N  N     0  -0.053  10.8522   94.7734  87.2845
 G0O  N10  N  NR15  0  -0.226  10.1019   93.7263  87.1295
 G0O  N11  N  N     0  -0.265   9.1743   93.8536  86.2216
 G0O  N12  N  NH1   0  -0.744   8.5521   98.9399  82.8477
 G0O  C13  C  C     0   0.562   9.4000   99.8699  83.3562
 G0O  O14  O  O     0  -0.456  10.0659   99.7089  84.3621
 G0O  C15  C  CH1   0  -0.389   9.4871  101.1562  82.5478
 G0O  C16  C  CH2   0  -0.533   9.1712  102.3540  83.4355
 G0O  S17  S  S2    0  -0.253   7.4425  102.2483  84.0142
 G0O  H1   H  HCH3  0   0.245  10.9541  102.1937  81.3490
 G0O  H2   H  HCH3  0   0.235  11.6449  101.3521  82.7377
 G0O  H3   H  HCH3  0   0.246  11.1285  100.4411  81.3136
 G0O  H5   H  HCR6  0   0.266   5.9636   95.2415  82.7044
 G0O  H6   H  HCR6  0   0.276   6.5932   97.4916  81.9666
 G0O  H7   H  HCR6  0   0.283   9.8171   97.5069  84.7975
 G0O  H9   H  HNH1  0   0.418   8.0350   99.2160  82.0265
 G0O  H10  H  HCH1  0   0.272   8.7693  101.1351  81.7215
 G0O  H11  H  HCH2  0   0.275   9.8386  102.3734  84.2963
 G0O  H12  H  HCH2  0   0.280   9.3134  103.2743  82.8700
 G0O  H13  H  HSH1  0   0.228   7.5239  103.1627  84.9864
 G0O  H8   H  HNR5  0   0.457  10.2339   92.8805  87.6706
 G0O  H4   H  HCR6  0   0.260   7.2363   94.1008  84.4867

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
 G0O  C18  C15  single    1.529  0.020  1.529
 G0O  C15  C13  single    1.522  0.020  1.522
 G0O  C15  C16  single    1.524  0.020  1.524
 G0O  N12  C13  single    1.357  0.020  1.357
 G0O  N12  C04  single    1.398  0.020  1.398
 G0O  C03  C04  aromatic  1.397  0.020  1.397
 G0O  C03  C02  aromatic  1.383  0.020  1.383
 G0O  C13  O14  double    1.217  0.020  1.217
 G0O  C16  S17  single    1.826  0.020  1.826
 G0O  C04  C05  aromatic  1.393  0.020  1.393
 G0O  C02  C01  aromatic  1.386  0.020  1.386
 G0O  C05  C06  aromatic  1.393  0.020  1.393
 G0O  C01  C06  aromatic  1.391  0.020  1.391
 G0O  C06  C07  single    1.461  0.020  1.461
 G0O  C07  N08  aromatic  1.347  0.020  1.347
 G0O  C07  N11  aromatic  1.321  0.020  1.321
 G0O  N08  N09  aromatic  1.291  0.020  1.291
 G0O  N11  N10  aromatic  1.304  0.020  1.304
 G0O  N09  N10  aromatic  1.297  0.020  1.297
 G0O  C18  H1   single    0.970  0.020  1.090
 G0O  C18  H2   single    0.970  0.020  1.090
 G0O  C18  H3   single    0.970  0.020  1.090
 G0O  C01  H4   single    0.930  0.020  1.080
 G0O  C02  H5   single    0.930  0.020  1.080
 G0O  C03  H6   single    0.930  0.020  1.080
 G0O  C05  H7   single    0.930  0.020  1.080
 G0O  N12  H9   single    0.860  0.020  1.020
 G0O  C15  H10  single    0.970  0.020  1.090
 G0O  C16  H11  single    0.970  0.020  1.090
 G0O  C16  H12  single    0.970  0.020  1.090
 G0O  S17  H13  single    1.200  0.020  1.300
 G0O  N10  H8   single    0.860  0.020  1.020

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
 G0O  H3   C18  H2   108.37  3.000
 G0O  H3   C18  H1   107.84  3.000
 G0O  H2   C18  H1   108.13  3.000
 G0O  H3   C18  C15  111.16  3.000
 G0O  H2   C18  C15  111.21  3.000
 G0O  H1   C18  C15  110.02  3.000
 G0O  H4   C01  C06  120.67  3.000
 G0O  H4   C01  C02  120.22  3.000
 G0O  C06  C01  C02  119.11  3.000
 G0O  H5   C02  C03  119.41  3.000
 G0O  H5   C02  C01  119.90  3.000
 G0O  C03  C02  C01  120.68  3.000
 G0O  H6   C03  C04  119.92  3.000
 G0O  H6   C03  C02  119.62  3.000
 G0O  C04  C03  C02  120.46  3.000
 G0O  N12  C04  C05  123.87  3.000
 G0O  C05  C04  C03  119.14  3.000
 G0O  N12  C04  C03  116.99  3.000
 G0O  H7   C05  C06  119.51  3.000
 G0O  H7   C05  C04  120.58  3.000
 G0O  C06  C05  C04  119.90  3.000
 G0O  C07  C06  C05  118.98  3.000
 G0O  C07  C06  C01  120.31  3.000
 G0O  C05  C06  C01  120.71  3.000
 G0O  N11  C07  N08  111.00  3.000
 G0O  N11  C07  C06  124.54  3.000
 G0O  N08  C07  C06  124.46  3.000
 G0O  N09  N08  C07  106.60  3.000
 G0O  N10  N09  N08  106.12  3.000
 G0O  H8   N10  N11  123.11  3.000
 G0O  H8   N10  N09  122.33  3.000
 G0O  N11  N10  N09  114.56  3.000
 G0O  N10  N11  C07  101.73  3.000
 G0O  H9   N12  C13  115.95  3.000
 G0O  H9   N12  C04  114.90  3.000
 G0O  C13  N12  C04  129.09  3.000
 G0O  C15  C13  O14  121.30  3.000
 G0O  O14  C13  N12  124.11  3.000
 G0O  C15  C13  N12  114.57  3.000
 G0O  H10  C15  C16  108.60  3.000
 G0O  H10  C15  C13  110.32  3.000
 G0O  C16  C15  C13  110.06  3.000
 G0O  H10  C15  C18  108.08  3.000
 G0O  C16  C15  C18  110.33  3.000
 G0O  C13  C15  C18  109.43  3.000
 G0O  H12  C16  H11  108.37  3.000
 G0O  H12  C16  S17  109.69  3.000
 G0O  H11  C16  S17  109.30  3.000
 G0O  H12  C16  C15  109.55  3.000
 G0O  H11  C16  C15  110.32  3.000
 G0O  S17  C16  C15  109.59  3.000
 G0O  H13  S17  C16   97.65  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
 G0O  CONST_01  C04  C03  C02  C01    0.00  0.0  0
 G0O  CONST_02  C04  C05  C06  C01    0.00  0.0  0
 G0O  CONST_03  N08  C07  C06  C01  180.00  0.0  0
 G0O  CONST_04  N11  C07  C06  C01    0.00  0.0  0
 G0O  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 G0O  CONST_06  C05  C06  C01  C02    0.00  0.0  0
 G0O  CONST_07  C07  C06  C01  C02  180.00  0.0  0
 G0O  CONST_08  C06  C05  C04  C03    0.00  0.0  0
 G0O  CONST_09  C06  C01  C02  C03    0.00  0.0  0
 G0O  CONST_10  C07  C06  C05  C04  180.00  0.0  0
 G0O  CONST_11  N08  C07  C06  C05    0.00  0.0  0
 G0O  CONST_12  N11  C07  C06  C05  180.00  0.0  0
 G0O  CONST_13  N09  N08  C07  C06  180.00  0.0  0
 G0O  CONST_14  N10  N11  C07  C06  180.00  0.0  0
 G0O  CONST_15  N10  N09  N08  C07    0.00  0.0  0
 G0O  CONST_16  N09  N10  N11  C07    0.00  0.0  0
 G0O  CONST_17  N10  N11  C07  N08    0.00  0.0  0
 G0O  CONST_18  N11  N10  N09  N08    0.00  0.0  0
 G0O  CONST_19  N11  C07  N08  N09    0.00  0.0  0
 G0O  CONST_20  N12  C04  C03  C02  180.00  0.0  0
 G0O  CONST_21  N12  C04  C05  C06  180.00  0.0  0
 G0O  CONST_22  H6   C03  C02  C01  180.00  0.0  0
 G0O  CONST_23  H7   C05  C06  C01  180.00  0.0  0
 G0O  CONST_24  H4   C01  C02  C03  180.00  0.0  0
 G0O  CONST_25  H5   C02  C03  C04  180.00  0.0  0
 G0O  CONST_26  H8   N10  N11  C07  180.00  0.0  0
 G0O  CONST_27  C13  N12  C04  C03  180.00  0.0  0
 G0O  CONST_28  C13  N12  C04  C05    0.00  0.0  0
 G0O  CONST_29  H9   N12  C04  C03    0.00  0.0  0
 G0O  CONST_30  C15  C13  N12  C04  180.00  0.0  0
 G0O  CONST_31  O14  C13  N12  C04    0.00  0.0  0

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
 G0O  chir_01  C15  C18  C13  C16  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
 G0O  plan-1  C06  0.020
 G0O  plan-1  C07  0.020
 G0O  plan-1  N08  0.020
 G0O  plan-1  N09  0.020
 G0O  plan-1  N10  0.020
 G0O  plan-1  N11  0.020
 G0O  plan-1  H8   0.020
 G0O  plan-2  C01  0.020
 G0O  plan-2  C02  0.020
 G0O  plan-2  C03  0.020
 G0O  plan-2  C04  0.020
 G0O  plan-2  C05  0.020
 G0O  plan-2  C06  0.020
 G0O  plan-2  C07  0.020
 G0O  plan-2  N12  0.020
 G0O  plan-2  H5   0.020
 G0O  plan-2  H6   0.020
 G0O  plan-2  H7   0.020
 G0O  plan-2  H4   0.020
 G0O  plan-3  C04  0.020
 G0O  plan-3  N12  0.020
 G0O  plan-3  C13  0.020
 G0O  plan-3  O14  0.020
 G0O  plan-3  C15  0.020
 G0O  plan-3  H9   0.020

