# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 18:49:50 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)=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
 R0B  R0B  '(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid'  ligand  36  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R0B
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
 R0B  C10   C  CH3    0  -0.659  19.5167   4.2812  18.6054
 R0B  C17   C  CH3    0  -0.686  12.4777   9.5575  23.5931
 R0B  C13   C  CH1    0  -0.160  15.6940   9.8443  21.4125
 R0B  C15   C  CH1    0   0.064  13.9555   9.5569  23.2236
 R0B  C18   C  C      0   0.408  13.4864  11.0225  21.2342
 R0B  C04   C  C      0   0.187  17.1629   9.7376  19.5468
 R0B  C05   C  C      0  -0.222  17.6797   8.7068  20.2342
 R0B  C07   C  CH2    0  -0.483  18.8937   7.8721  20.0025
 R0B  C08   C  CH2    0  -0.403  18.5776   6.5040  19.3938
 R0B  C09   C  CH2    0  -0.420  19.8222   5.6454  19.2075
 R0B  C14   C  CH1    0  -0.349  14.2056   9.7393  21.7276
 R0B  N12   N  NH1    0  -0.652  15.9263  10.1901  20.0218
 R0B  O01   O  OC    -1  -0.596  17.1508  11.5175  18.0344
 R0B  O03   O  O      0  -0.578  18.6852   9.9242  17.7345
 R0B  O16   O  OH1    0  -0.665  14.5595   8.3317  23.6074
 R0B  S06   S  S2     0   0.011  16.6078   8.2585  21.5851
 R0B  H1    H  HCH3   0   0.224  20.4218   3.6855  18.4821
 R0B  H102  H  HCH3   0   0.215  18.8329   3.7148  19.2403
 R0B  H101  H  HCH3   0   0.215  19.0492   4.3782  17.6238
 R0B  H171  H  HCH3   0   0.225  12.3549   9.3448  24.6573
 R0B  H172  H  HCH3   0   0.227  12.0144  10.5247  23.4044
 R0B  H173  H  HCH3   0   0.218  11.9279   8.8012  23.0304
 R0B  H131  H  HCH1   0   0.227  16.1581  10.5740  22.0923
 R0B  H151  H  HCH1   0   0.189  14.4401  10.3940  23.7469
 R0B  H071  H  HCH2   0   0.215  19.4140   7.7232  20.9551
 R0B  H3    H  HCH2   0   0.239  19.5765   8.4077  19.3457
 R0B  H082  H  HCH2   0   0.212  18.0840   6.6524  18.4284
 R0B  H081  H  HCH2   0   0.207  17.8600   5.9708  20.0264
 R0B  H091  H  HCH2   0   0.210  20.3192   5.5166  20.1739
 R0B  H092  H  HCH2   0   0.210  20.5352   6.1768  18.5696
 R0B  H141  H  HCH1   0   0.206  13.7968   8.8744  21.1942
 R0B  H4    H  HNH1   0   0.356  15.7768  11.1705  19.8280
 R0B  H161  H  HOH1   0   0.445  14.5569   8.2839  24.5685
 R0B  O19   O  O      0  -0.593  12.4358  10.8695  20.5869
 R0B  C02   C  C      0   0.362  17.7238  10.4480  18.3278
 R0B  O11   O  OC    -1  -0.603  14.0263  12.1046  21.5484

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
 R0B  O03  C02   deloc   1.245  0.020  1.245
 R0B  C02  O01   deloc   1.248  0.020  1.248
 R0B  C02  C04   single  1.518  0.020  1.518
 R0B  C09  C10   single  1.522  0.020  1.522
 R0B  C09  C08   single  1.523  0.020  1.523
 R0B  C07  C08   single  1.530  0.020  1.530
 R0B  C07  C05   single  1.491  0.020  1.491
 R0B  O19  C18   deloc   1.243  0.020  1.243
 R0B  C04  C05   double  1.342  0.020  1.342
 R0B  C04  N12   single  1.400  0.020  1.400
 R0B  C05  S06   single  1.782  0.020  1.782
 R0B  C18  C14   single  1.552  0.020  1.552
 R0B  N12  C13   single  1.452  0.020  1.452
 R0B  C14  C13   single  1.525  0.020  1.525
 R0B  C14  C15   single  1.528  0.020  1.528
 R0B  C13  S06   single  1.838  0.020  1.838
 R0B  C17  C15   single  1.523  0.020  1.523
 R0B  C15  O16   single  1.419  0.020  1.419
 R0B  C10  H1    single  0.970  0.020  1.090
 R0B  C10  H102  single  0.970  0.020  1.090
 R0B  C10  H101  single  0.970  0.020  1.090
 R0B  C17  H171  single  0.970  0.020  1.090
 R0B  C17  H172  single  0.970  0.020  1.090
 R0B  C17  H173  single  0.970  0.020  1.090
 R0B  C13  H131  single  0.970  0.020  1.090
 R0B  C15  H151  single  0.970  0.020  1.090
 R0B  C07  H071  single  0.970  0.020  1.090
 R0B  C07  H3    single  0.970  0.020  1.090
 R0B  C08  H082  single  0.970  0.020  1.090
 R0B  C08  H081  single  0.970  0.020  1.090
 R0B  C09  H091  single  0.970  0.020  1.090
 R0B  C09  H092  single  0.970  0.020  1.090
 R0B  C14  H141  single  0.970  0.020  1.090
 R0B  N12  H4    single  0.890  0.020  1.040
 R0B  O16  H161  single  0.850  0.020  0.980
 R0B  O11  C18   deloc   1.249  0.020  1.249

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
 R0B  H101  C10  H102  107.51  3.000
 R0B  H101  C10  H1    107.60  3.000
 R0B  H102  C10  H1    107.60  3.000
 R0B  H101  C10  C09   111.22  3.000
 R0B  H102  C10  C09   111.14  3.000
 R0B  H1    C10  C09   111.57  3.000
 R0B  H173  C17  H172  108.17  3.000
 R0B  H173  C17  H171  108.11  3.000
 R0B  H172  C17  H171  107.10  3.000
 R0B  H173  C17  C15   111.31  3.000
 R0B  H172  C17  C15   111.79  3.000
 R0B  H171  C17  C15   110.20  3.000
 R0B  H131  C13  S06   107.73  3.000
 R0B  H131  C13  N12   111.50  3.000
 R0B  S06   C13  N12   102.47  3.000
 R0B  H131  C13  C14   109.25  3.000
 R0B  S06   C13  C14   113.98  3.000
 R0B  N12   C13  C14   111.75  3.000
 R0B  H151  C15  O16   109.94  3.000
 R0B  H151  C15  C14   107.63  3.000
 R0B  O16   C15  C14   107.35  3.000
 R0B  H151  C15  C17   108.17  3.000
 R0B  O16   C15  C17   110.35  3.000
 R0B  C14   C15  C17   113.35  3.000
 R0B  O11   C18  O19   127.05  3.000
 R0B  O11   C18  C14   115.85  3.000
 R0B  O19   C18  C14   117.09  3.000
 R0B  N12   C04  C05   114.49  3.000
 R0B  N12   C04  C02   116.59  3.000
 R0B  C05   C04  C02   128.91  3.000
 R0B  S06   C05  C07   117.82  3.000
 R0B  S06   C05  C04   110.47  3.000
 R0B  C07   C05  C04   131.58  3.000
 R0B  H3    C07  H071  107.08  3.000
 R0B  H3    C07  C08   109.24  3.000
 R0B  H071  C07  C08   108.81  3.000
 R0B  H3    C07  C05   109.20  3.000
 R0B  H071  C07  C05   109.12  3.000
 R0B  C08   C07  C05   113.20  3.000
 R0B  H081  C08  H082  106.26  3.000
 R0B  H081  C08  C09   109.36  3.000
 R0B  H082  C08  C09   109.69  3.000
 R0B  H081  C08  C07   109.93  3.000
 R0B  H082  C08  C07   108.83  3.000
 R0B  C09   C08  C07   112.57  3.000
 R0B  H092  C09  H091  106.02  3.000
 R0B  H092  C09  C08   109.26  3.000
 R0B  H091  C09  C08   109.23  3.000
 R0B  H092  C09  C10   109.60  3.000
 R0B  H091  C09  C10   109.57  3.000
 R0B  C08   C09  C10   112.93  3.000
 R0B  H141  C14  C18   108.98  3.000
 R0B  H141  C14  C15   108.75  3.000
 R0B  C18   C14  C15   109.53  3.000
 R0B  H141  C14  C13   108.54  3.000
 R0B  C15   C14  C13   111.74  3.000
 R0B  C18   C14  C13   109.25  3.000
 R0B  H4    N12  C04   112.29  3.000
 R0B  H4    N12  C13   113.02  3.000
 R0B  C04   N12  C13   112.92  3.000
 R0B  H161  O16  C15   108.17  3.000
 R0B  C05   S06  C13    90.62  3.000
 R0B  O03   C02  O01   127.06  3.000
 R0B  O01   C02  C04   114.84  3.000
 R0B  O03   C02  C04   118.10  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
 R0B  Var_01  C05  C04  N12  C13    22.70  30.0  1
 R0B  Var_02  C04  C05  S06  C13   -14.83  30.0  1
 R0B  Var_03  S06  C05  C04  N12    -1.13  30.0  1
 R0B  Var_04  C08  C07  C05  C04  -101.89  30.0  1
 R0B  Var_05  O03  C02  C04  C05    11.74  30.0  2
 R0B  Var_06  C09  C08  C07  C05  -178.04  30.0  3
 R0B  Var_07  C07  C08  C09  C10   179.87  30.0  3
 R0B  Var_08  H1   C10  C09  C08  -179.98  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
 R0B  chir_01  C13  N12  C14  S06  negativ
 R0B  chir_02  C15  O16  C17  C14  positiv
 R0B  chir_03  C14  C15  C13  C18  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
 R0B  plan-1  C13  0.020
 R0B  plan-1  C04  0.020
 R0B  plan-1  N12  0.020
 R0B  plan-1  H4   0.020
 R0B  plan-2  C18  0.020
 R0B  plan-2  C14  0.020
 R0B  plan-2  O19  0.020
 R0B  plan-2  O11  0.020
 R0B  plan-3  C04  0.020
 R0B  plan-3  O01  0.020
 R0B  plan-3  O03  0.020
 R0B  plan-3  C02  0.020

