# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:21:07 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H](N2[C@@H](CC2=O)[S]1(=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
 0RN  0RN  '(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide'  ligand  25  15  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0RN
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
 0RN  CG2  C  CH3    0  -0.659  -0.1776  -1.9525  -1.2141
 0RN  CB   C  CT     0  -0.328   0.0154  -1.2657   0.1349
 0RN  CG1  C  CH3    0  -0.636   0.0328  -2.2770   1.2680
 0RN  SAO  S  S      0   1.265   1.6407  -0.4013   0.0828
 0RN  OAE  O  OS     0  -0.666   1.9690   0.0648   1.4324
 0RN  OAF  O  OS     0  -0.657   2.6494  -1.1468  -0.6651
 0RN  CAK  C  C      0  -0.240   0.9507   1.0009  -0.8348
 0RN  CAH  C  C      0  -0.606   1.2875   2.4029  -0.3151
 0RN  CAJ  C  C      0   0.509  -0.0308   2.2736   0.4403
 0RN  OAD  O  O      0  -0.421  -0.6111   2.8891   1.2929
 0RN  N    N  N      0  -0.429  -0.3419   1.0931  -0.1908
 0RN  CA   C  CH1    0  -0.157  -0.9738  -0.0937   0.3764
 0RN  C    C  C      0   0.425  -2.3867  -0.3907  -0.1850
 0RN  O    O  O     -1  -0.576  -2.7792   0.3082  -1.1277
 0RN  OXT  O  OC     0  -0.595  -2.9801  -1.3210   0.3914
 0RN  H1   H  HCH3   0   0.261   0.6092  -2.6832  -1.3946
 0RN  H2   H  HCH3   0   0.267  -1.1256  -2.4889  -1.2005
 0RN  H3   H  HCH3   0   0.255  -0.2042  -1.2580  -2.0541
 0RN  H4   H  HCH3   0   0.247   0.7979  -3.0365   1.1047
 0RN  H5   H  HCH3   0   0.252   0.2049  -1.8063   2.2345
 0RN  H6   H  HCH3   0   0.266  -0.9359  -2.7719   1.3032
 0RN  H7   H  H      0   0.323   0.9753   0.8109  -1.9077
 0RN  H8   H  H      0   0.309   2.1710   2.4941   0.3141
 0RN  H9   H  H      0   0.315   1.3043   3.1685  -1.0889
 0RN  H10  H  HCH1   0   0.279  -1.0668   0.0647   1.4557

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
 0RN  OAF  SAO  double  1.460  0.020  1.460
 0RN  CG2  CB   single  1.526  0.020  1.526
 0RN  CG1  CB   single  1.519  0.020  1.519
 0RN  CB   SAO  single  1.842  0.020  1.842
 0RN  CB   CA   single  1.553  0.020  1.553
 0RN  SAO  CAK  single  1.812  0.020  1.812
 0RN  SAO  OAE  double  1.465  0.020  1.465
 0RN  CAK  N    single  1.447  0.020  1.447
 0RN  CAK  CAH  single  1.533  0.020  1.533
 0RN  CA   C    single  1.549  0.020  1.549
 0RN  CA   N    single  1.459  0.020  1.459
 0RN  O    C    deloc   1.237  0.020  1.237
 0RN  C    OXT  deloc   1.245  0.020  1.245
 0RN  N    CAJ  single  1.374  0.020  1.374
 0RN  CAH  CAJ  single  1.525  0.020  1.525
 0RN  CAJ  OAD  double  1.201  0.020  1.201
 0RN  CG2  H1   single  0.970  0.020  1.090
 0RN  CG2  H2   single  0.970  0.020  1.090
 0RN  CG2  H3   single  0.970  0.020  1.090
 0RN  CG1  H4   single  0.970  0.020  1.090
 0RN  CG1  H5   single  0.970  0.020  1.090
 0RN  CG1  H6   single  0.970  0.020  1.090
 0RN  CAK  H7   single  0.970  0.020  1.090
 0RN  CAH  H8   single  0.970  0.020  1.090
 0RN  CAH  H9   single  0.970  0.020  1.090
 0RN  CA   H10  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
 0RN  H3   CG2  H2   107.58  3.000
 0RN  H3   CG2  H1   108.50  3.000
 0RN  H2   CG2  H1   107.49  3.000
 0RN  H3   CG2  CB   113.42  3.000
 0RN  H2   CG2  CB   108.71  3.000
 0RN  H1   CG2  CB   110.93  3.000
 0RN  CA   CB   SAO  102.26  3.000
 0RN  CA   CB   CG1  113.20  3.000
 0RN  SAO  CB   CG1  108.88  3.000
 0RN  CA   CB   CG2  113.37  3.000
 0RN  SAO  CB   CG2  107.33  3.000
 0RN  CG1  CB   CG2  111.17  3.000
 0RN  H6   CG1  H5   107.98  3.000
 0RN  H6   CG1  H4   108.22  3.000
 0RN  H5   CG1  H4   108.85  3.000
 0RN  H6   CG1  CB   108.47  3.000
 0RN  H5   CG1  CB   112.09  3.000
 0RN  H4   CG1  CB   111.11  3.000
 0RN  CAK  SAO  OAF  113.49  3.000
 0RN  CAK  SAO  OAE  107.80  3.000
 0RN  OAF  SAO  OAE  118.65  3.000
 0RN  OAE  SAO  CB   108.73  3.000
 0RN  CAK  SAO  CB    92.38  3.000
 0RN  OAF  SAO  CB   112.61  3.000
 0RN  H7   CAK  N    117.99  3.000
 0RN  H7   CAK  CAH  119.23  3.000
 0RN  N    CAK  CAH   89.26  3.000
 0RN  H7   CAK  SAO  110.80  3.000
 0RN  CAH  CAK  SAO  116.89  3.000
 0RN  N    CAK  SAO   99.44  3.000
 0RN  H9   CAH  H8   109.85  3.000
 0RN  H9   CAH  CAJ  115.15  3.000
 0RN  H8   CAH  CAJ  114.99  3.000
 0RN  H9   CAH  CAK  113.93  3.000
 0RN  H8   CAH  CAK  116.81  3.000
 0RN  CAJ  CAH  CAK   84.29  3.000
 0RN  N    CAJ  OAD  131.06  3.000
 0RN  OAD  CAJ  CAH  136.54  3.000
 0RN  N    CAJ  CAH   92.35  3.000
 0RN  CA   N    CAJ  128.18  3.000
 0RN  CAJ  N    CAK   93.27  3.000
 0RN  CA   N    CAK  120.52  3.000
 0RN  H10  CA   C    107.91  3.000
 0RN  H10  CA   N    107.59  3.000
 0RN  C    CA   N    114.21  3.000
 0RN  H10  CA   CB   108.46  3.000
 0RN  N    CA   CB   106.12  3.000
 0RN  C    CA   CB   112.34  3.000
 0RN  OXT  C    O    128.58  3.000
 0RN  OXT  C    CA   114.22  3.000
 0RN  O    C    CA   117.20  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
 0RN  CONST_01  CAH  CAJ  N    CAK     0.00   0.0  0
 0RN  CONST_03  OAD  CAJ  N    CAK   180.00   0.0  0
 0RN  CONST_04  OAD  CAJ  CAH  CAK   180.00   0.0  0
 0RN  Var_01    CA   CB   SAO  CAK   -39.19  30.0  1
 0RN  Var_02    H8   CAH  CAJ  N    -123.80  30.0  1
 0RN  Var_03    H1   CG2  CB   SAO    60.88  30.0  3
 0RN  Var_04    H4   CG1  CB   SAO   -62.10  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
 0RN  chir_01  CAK  SAO  N  CAH  negativ
 0RN  chir_02  CA   N    C  CB   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
 0RN  plan-1  CAK  0.020
 0RN  plan-1  CAH  0.020
 0RN  plan-1  CAJ  0.020
 0RN  plan-1  OAD  0.020
 0RN  plan-1  N    0.020
 0RN  plan-1  CA   0.020
 0RN  plan-2  CA   0.020
 0RN  plan-2  C    0.020
 0RN  plan-2  O    0.020
 0RN  plan-2  OXT  0.020

