# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:38:09 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
#
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
 3C7  3C7  '(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid'  ligand  24  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3C7
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
 3C7  C12   C  CH2   0  -0.591   2.4456  -0.2934  -0.2062
 3C7  O11   O  OH1   0  -0.587   2.2005   2.6297   0.5946
 3C7  C09   C  C     0   0.543   1.3672   1.9225  -0.1553
 3C7  O10   O  O     0  -0.422   0.8269   2.3459  -1.1431
 3C7  C08   C  CH1   0  -0.170   1.2557   0.4990   0.3629
 3C7  N07   N  NT    0  -0.413   0.0287  -0.1499  -0.0475
 3C7  C03   C  CH1   0  -0.185  -1.0299  -0.1290   0.9481
 3C7  C02   C  CH2   0  -0.571  -1.6731   1.2351   1.1263
 3C7  S01   S  S2    0  -0.243  -2.5743   1.8737  -0.3095
 3C7  S13   S  S2    0   0.001   1.9159  -2.0145  -0.1223
 3C7  C06   C  CH1   0  -0.152   0.2341  -1.4820  -0.6121
 3C7  C05   C  CH2   0  -0.589  -0.8239  -2.4376  -0.0676
 3C7  S04   S  S2    0   0.030  -2.2162  -1.3732   0.3778
 3C7  H122  H  HCH2  0   0.292   2.6573  -0.0145  -1.2397
 3C7  H121  H  HCH2  0   0.311   3.3457  -0.1466   0.3872
 3C7  H1    H  HOH1  0   0.486   2.3214   3.5162   0.2214
 3C7  H08   H  HCH1  0   0.286   1.3448   0.5108   1.4571
 3C7  H03   H  HCH1  0   0.275  -0.6520  -0.4328   1.9372
 3C7  H021  H  HCH2  0   0.303  -2.4047   1.1790   1.9331
 3C7  H022  H  HCH2  0   0.286  -0.9200   1.9563   1.4494
 3C7  HS01  H  HSH1  0   0.229  -1.5560   1.8439  -1.1750
 3C7  H06   H  HCH1  0   0.294   0.1906  -1.4382  -1.7019
 3C7  H052  H  HCH2  0   0.304  -1.1375  -3.1687  -0.8099
 3C7  H051  H  HCH2  0   0.283  -0.4643  -2.9658   0.8164

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
 3C7  O10  C09   double  1.203  0.020  1.203
 3C7  C09  C08   single  1.519  0.020  1.519
 3C7  C09  O11   single  1.325  0.020  1.325
 3C7  S01  C02   single  1.811  0.020  1.811
 3C7  C08  C12   single  1.539  0.020  1.539
 3C7  C08  N07   single  1.447  0.020  1.447
 3C7  C12  S13   single  1.803  0.020  1.803
 3C7  N07  C03   single  1.453  0.020  1.453
 3C7  N07  C06   single  1.461  0.020  1.461
 3C7  C02  C03   single  1.519  0.020  1.519
 3C7  C03  S04   single  1.811  0.020  1.811
 3C7  S13  C06   single  1.831  0.020  1.831
 3C7  C06  C05   single  1.526  0.020  1.526
 3C7  S04  C05   single  1.808  0.020  1.808
 3C7  C12  H122  single  0.970  0.020  1.090
 3C7  C12  H121  single  0.970  0.020  1.090
 3C7  O11  H1    single  0.850  0.020  0.980
 3C7  C08  H08   single  0.970  0.020  1.090
 3C7  C03  H03   single  0.970  0.020  1.090
 3C7  C02  H021  single  0.970  0.020  1.090
 3C7  C02  H022  single  0.970  0.020  1.090
 3C7  S01  HS01  single  1.200  0.020  1.300
 3C7  C06  H06   single  0.970  0.020  1.090
 3C7  C05  H052  single  0.970  0.020  1.090
 3C7  C05  H051  single  0.970  0.020  1.090

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
 3C7  H121  C12  H122  108.76  3.000
 3C7  H121  C12  S13   110.27  3.000
 3C7  H122  C12  S13   110.19  3.000
 3C7  H121  C12  C08   111.63  3.000
 3C7  H122  C12  C08   111.64  3.000
 3C7  S13   C12  C08   104.31  3.000
 3C7  H1    O11  C09   110.39  3.000
 3C7  C08   C09  O10   125.25  3.000
 3C7  C08   C09  O11   110.68  3.000
 3C7  O10   C09  O11   124.00  3.000
 3C7  H08   C08  N07   110.86  3.000
 3C7  H08   C08  C09   108.90  3.000
 3C7  N07   C08  C09   112.68  3.000
 3C7  H08   C08  C12   108.15  3.000
 3C7  N07   C08  C12   108.65  3.000
 3C7  C09   C08  C12   107.44  3.000
 3C7  C06   N07  C03   112.35  3.000
 3C7  C06   N07  C08   113.52  3.000
 3C7  C03   N07  C08   114.63  3.000
 3C7  H03   C03  S04   108.54  3.000
 3C7  H03   C03  C02   106.72  3.000
 3C7  S04   C03  C02   112.12  3.000
 3C7  H03   C03  N07   111.17  3.000
 3C7  S04   C03  N07   104.57  3.000
 3C7  C02   C03  N07   113.69  3.000
 3C7  H022  C02  H021  106.13  3.000
 3C7  H022  C02  S01   110.18  3.000
 3C7  H021  C02  S01   105.71  3.000
 3C7  H022  C02  C03   109.63  3.000
 3C7  H021  C02  C03   108.94  3.000
 3C7  S01   C02  C03   115.75  3.000
 3C7  HS01  S01  C02    97.26  3.000
 3C7  C06   S13  C12    88.84  3.000
 3C7  H06   C06  C05   110.72  3.000
 3C7  H06   C06  S13   108.39  3.000
 3C7  C05   C06  S13   111.05  3.000
 3C7  H06   C06  N07   110.10  3.000
 3C7  C05   C06  N07   109.60  3.000
 3C7  S13   C06  N07   106.91  3.000
 3C7  H051  C05  H052  108.82  3.000
 3C7  H051  C05  S04   109.83  3.000
 3C7  H052  C05  S04   109.98  3.000
 3C7  H051  C05  C06   111.33  3.000
 3C7  H052  C05  C06   112.15  3.000
 3C7  S04   C05  C06   104.66  3.000
 3C7  C05   S04  C03    88.72  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
 3C7  CONST_01  H1    O11  C09  C08  180.00   0.0  0
 3C7  Var_01    C06   C05  S04  C03  -37.61  30.0  1
 3C7  Var_02    H122  C12  S13  C06  -81.26  30.0  1

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
 3C7  chir_01  C08  C09  C12  N07  positiv
 3C7  chir_02  C03  S04  N07  C02  negativ
 3C7  chir_03  C06  S13  N07  C05  positiv

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
 3C7  plan-1  O11  0.020
 3C7  plan-1  C09  0.020
 3C7  plan-1  O10  0.020
 3C7  plan-1  C08  0.020
 3C7  plan-1  H1   0.020

