# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:06:57 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCC/1=C(/N=C[C@@H](C=O)[C@H](C(=O)OC(C)(C)C)[S](=O)(=O)C/1)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
 1OG  1OG  '(3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbonyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxylic acid 1,1-dioxide'  ligand  47  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1OG
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
 1OG  CAB  C  CH3    0  -0.675  -5.6009   0.9623   0.5633
 1OG  CBA  C  CT     0   0.170  -5.1848  -0.0553  -0.4884
 1OG  CAC  C  CH3    0  -0.671  -5.7471  -1.4418  -0.2085
 1OG  CAD  C  CH3    0  -0.656  -5.6036   0.4127  -1.8741
 1OG  OAS  O  O2     0  -0.463  -3.7197  -0.1046  -0.5905
 1OG  CAW  C  C      0   0.654  -2.9378  -0.4676   0.3969
 1OG  OAH  O  O      0  -0.416  -3.2694  -0.8647   1.4809
 1OG  CAN  C  CH1    0  -0.562  -1.4861  -0.2705  -0.0254
 1OG  CAV  C  CH1    0  -0.450  -1.0940   1.2222  -0.0339
 1OG  CAL  C  C1     0   0.190  -0.3314   1.6076  -1.2942
 1OG  OAE  O  O      0  -0.350  -0.1022   2.7546  -1.5611
 1OG  CAM  C  C1     0  -0.052  -0.4069   1.6478   1.2527
 1OG  NAQ  N  N      0  -0.308   0.8314   1.6433   1.4740
 1OG  CAY  C  C      0   0.035   1.7780   1.2880   0.5330
 1OG  CAU  C  C      0   0.395   2.7496   2.4542   0.2523
 1OG  OAK  O  OC    -1  -0.569   2.9201   2.7805  -0.9308
 1OG  OAG  O  O      0  -0.575   3.2490   2.9464   1.2738
 1OG  CAX  C  C      0  -0.019   1.9181   0.0580   0.0029
 1OG  CAP  C  CH2    0  -0.620   1.1937  -1.2251   0.3316
 1OG  SAZ  S  S      0   1.204  -0.4579  -1.3356   1.0312
 1OG  OAI  O  OS     0  -0.665  -0.9001  -2.7040   0.7699
 1OG  OAJ  O  OS     0  -0.643  -0.4596  -0.8665   2.4105
 1OG  CAO  C  CH2    0  -0.243   3.0304  -0.2366  -0.9627
 1OG  OAR  O  O2     0  -0.453   3.9588  -1.1047  -0.2840
 1OG  CAT  C  C      0   0.578   4.9265  -1.6612  -1.0024
 1OG  CAA  C  CH3    0  -0.772   5.8368  -2.5097  -0.1649
 1OG  OAF  O  O      0  -0.460   5.0629  -1.4772  -2.1872
 1OG  H1   H  HCH3   0   0.242  -5.1729   1.9436   0.3516
 1OG  H2   H  HCH3   0   0.246  -6.6860   1.0661   0.5403
 1OG  H3   H  HCH3   0   0.251  -5.3192   0.6647   1.5713
 1OG  H4   H  HCH3   0   0.243  -6.8297  -1.4121  -0.3347
 1OG  H5   H  HCH3   0   0.242  -5.3541  -2.1737  -0.9156
 1OG  H6   H  HCH3   0   0.250  -5.5417  -1.7866   0.8025
 1OG  H7   H  HCH3   0   0.243  -5.1694   1.3838  -2.1137
 1OG  H8   H  HCH3   0   0.243  -5.3040  -0.3018  -2.6421
 1OG  H9   H  HCH3   0   0.236  -6.6879   0.5109  -1.9144
 1OG  H10  H  HCH1   0   0.365  -1.3612  -0.6834  -1.0324
 1OG  H11  H  HCH1   0   0.350  -2.0166   1.8093  -0.0868
 1OG  H12  H  H      0   0.215  -0.0781   0.7849  -1.9858
 1OG  H13  H  H      0   0.287  -1.0667   1.9527   2.0597
 1OG  H16  H  HCH2   0   0.307   1.1204  -1.8238  -0.5792
 1OG  H17  H  HCH2   0   0.341   1.7724  -1.8245   1.0445
 1OG  H18  H  HCH2   0   0.250   2.6347  -0.7470  -1.8457
 1OG  H19  H  HCH3   0   0.261   5.3818  -2.8088   0.7756
 1OG  H20  H  HCH3   0   0.269   6.1379  -3.3938  -0.7229
 1OG  H21  H  HCH3   0   0.279   6.7415  -1.9418   0.0603
 1OG  H14  H  HCH2   0   0.276   3.5366   0.6647  -1.2951

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
 1OG  OAF  CAT  double  1.207  0.020  1.207
 1OG  CAT  CAA  single  1.500  0.020  1.500
 1OG  CAT  OAR  single  1.328  0.020  1.328
 1OG  OAR  CAO  single  1.441  0.020  1.441
 1OG  CAO  CAX  single  1.502  0.020  1.502
 1OG  OAG  CAU  deloc   1.239  0.020  1.239
 1OG  CAX  CAP  single  1.510  0.020  1.510
 1OG  CAX  CAY  double  1.347  0.020  1.347
 1OG  CAP  SAZ  single  1.797  0.020  1.797
 1OG  CAU  CAY  single  1.544  0.020  1.544
 1OG  CAU  OAK  deloc   1.239  0.020  1.239
 1OG  CAY  NAQ  single  1.381  0.020  1.381
 1OG  OAJ  SAZ  double  1.457  0.020  1.457
 1OG  CAB  CBA  single  1.521  0.020  1.521
 1OG  NAQ  CAM  double  1.258  0.020  1.258
 1OG  CAC  CBA  single  1.522  0.020  1.522
 1OG  SAZ  OAI  double  1.462  0.020  1.462
 1OG  SAZ  CAN  single  1.819  0.020  1.819
 1OG  CBA  OAS  single  1.470  0.020  1.470
 1OG  CBA  CAD  single  1.521  0.020  1.521
 1OG  OAS  CAW  single  1.311  0.020  1.311
 1OG  CAM  CAV  single  1.519  0.020  1.519
 1OG  CAW  CAN  single  1.525  0.020  1.525
 1OG  CAW  OAH  double  1.201  0.020  1.201
 1OG  CAN  CAV  single  1.543  0.020  1.543
 1OG  CAV  CAL  single  1.523  0.020  1.523
 1OG  CAL  OAE  double  1.200  0.020  1.200
 1OG  CAB  H1   single  0.970  0.020  1.090
 1OG  CAB  H2   single  0.970  0.020  1.090
 1OG  CAB  H3   single  0.970  0.020  1.090
 1OG  CAC  H4   single  0.970  0.020  1.090
 1OG  CAC  H5   single  0.970  0.020  1.090
 1OG  CAC  H6   single  0.970  0.020  1.090
 1OG  CAD  H7   single  0.970  0.020  1.090
 1OG  CAD  H8   single  0.970  0.020  1.090
 1OG  CAD  H9   single  0.970  0.020  1.090
 1OG  CAN  H10  single  0.970  0.020  1.090
 1OG  CAV  H11  single  0.970  0.020  1.090
 1OG  CAL  H12  single  0.930  0.020  1.080
 1OG  CAM  H13  single  0.930  0.020  1.080
 1OG  CAP  H16  single  0.970  0.020  1.090
 1OG  CAP  H17  single  0.970  0.020  1.090
 1OG  CAO  H18  single  0.970  0.020  1.090
 1OG  CAA  H19  single  0.970  0.020  1.090
 1OG  CAA  H20  single  0.970  0.020  1.090
 1OG  CAA  H21  single  0.970  0.020  1.090
 1OG  CAO  H14  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
 1OG  H3   CAB  H2   107.65  3.000
 1OG  H3   CAB  H1   108.91  3.000
 1OG  H2   CAB  H1   107.49  3.000
 1OG  H3   CAB  CBA  112.75  3.000
 1OG  H2   CAB  CBA  108.74  3.000
 1OG  H1   CAB  CBA  111.11  3.000
 1OG  OAS  CBA  CAD  102.79  3.000
 1OG  CAD  CBA  CAC  110.24  3.000
 1OG  OAS  CBA  CAC  110.52  3.000
 1OG  CAD  CBA  CAB  110.40  3.000
 1OG  OAS  CBA  CAB  110.07  3.000
 1OG  CAC  CBA  CAB  112.40  3.000
 1OG  H6   CAC  H5   108.77  3.000
 1OG  H6   CAC  H4   107.69  3.000
 1OG  H5   CAC  H4   107.51  3.000
 1OG  H6   CAC  CBA  112.95  3.000
 1OG  H5   CAC  CBA  111.03  3.000
 1OG  H4   CAC  CBA  108.70  3.000
 1OG  H9   CAD  H8   107.84  3.000
 1OG  H9   CAD  H7   107.93  3.000
 1OG  H8   CAD  H7   108.62  3.000
 1OG  H9   CAD  CBA  109.59  3.000
 1OG  H8   CAD  CBA  111.36  3.000
 1OG  H7   CAD  CBA  111.37  3.000
 1OG  CAW  OAS  CBA  123.48  3.000
 1OG  CAN  CAW  OAH  123.75  3.000
 1OG  OAH  CAW  OAS  127.35  3.000
 1OG  CAN  CAW  OAS  108.87  3.000
 1OG  H10  CAN  SAZ  104.41  3.000
 1OG  H10  CAN  CAV  109.30  3.000
 1OG  SAZ  CAN  CAV  115.21  3.000
 1OG  H10  CAN  CAW  108.33  3.000
 1OG  CAV  CAN  CAW  111.62  3.000
 1OG  SAZ  CAN  CAW  107.56  3.000
 1OG  H11  CAV  CAM  105.77  3.000
 1OG  H11  CAV  CAL  104.26  3.000
 1OG  CAM  CAV  CAL  113.79  3.000
 1OG  H11  CAV  CAN  107.75  3.000
 1OG  CAL  CAV  CAN  112.12  3.000
 1OG  CAM  CAV  CAN  112.41  3.000
 1OG  H12  CAL  OAE  121.95  3.000
 1OG  H12  CAL  CAV  116.40  3.000
 1OG  OAE  CAL  CAV  121.45  3.000
 1OG  H13  CAM  NAQ  117.92  3.000
 1OG  H13  CAM  CAV  115.67  3.000
 1OG  NAQ  CAM  CAV  126.38  3.000
 1OG  CAY  NAQ  CAM  123.76  3.000
 1OG  CAX  CAY  CAU  123.57  3.000
 1OG  CAU  CAY  NAQ  111.15  3.000
 1OG  CAX  CAY  NAQ  125.07  3.000
 1OG  OAG  CAU  OAK  128.84  3.000
 1OG  OAK  CAU  CAY  117.34  3.000
 1OG  OAG  CAU  CAY  113.82  3.000
 1OG  CAO  CAX  CAP  109.18  3.000
 1OG  CAP  CAX  CAY  129.84  3.000
 1OG  CAO  CAX  CAY  120.61  3.000
 1OG  H17  CAP  H16  106.14  3.000
 1OG  H17  CAP  SAZ  101.44  3.000
 1OG  H16  CAP  SAZ  103.25  3.000
 1OG  H17  CAP  CAX  110.67  3.000
 1OG  H16  CAP  CAX  108.45  3.000
 1OG  SAZ  CAP  CAX  125.31  3.000
 1OG  OAJ  SAZ  OAI  118.06  3.000
 1OG  OAI  SAZ  CAP  105.43  3.000
 1OG  OAJ  SAZ  CAP  110.48  3.000
 1OG  OAI  SAZ  CAN  105.87  3.000
 1OG  OAJ  SAZ  CAN  111.14  3.000
 1OG  CAP  SAZ  CAN  104.92  3.000
 1OG  H14  CAO  H18  107.99  3.000
 1OG  H14  CAO  OAR  110.12  3.000
 1OG  H18  CAO  OAR  109.40  3.000
 1OG  H14  CAO  CAX  112.29  3.000
 1OG  H18  CAO  CAX  110.03  3.000
 1OG  OAR  CAO  CAX  107.01  3.000
 1OG  CAT  OAR  CAO  117.86  3.000
 1OG  OAF  CAT  CAA  124.47  3.000
 1OG  CAA  CAT  OAR  112.17  3.000
 1OG  OAF  CAT  OAR  123.35  3.000
 1OG  H21  CAA  H20  107.41  3.000
 1OG  H21  CAA  H19  108.15  3.000
 1OG  H20  CAA  H19  109.64  3.000
 1OG  H21  CAA  CAT  108.89  3.000
 1OG  H20  CAA  CAT  109.95  3.000
 1OG  H19  CAA  CAT  112.63  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
 1OG  Var_01  CAN  CAW  OAS  CBA  -174.63  30.0  3
 1OG  Var_02  OAF  CAT  OAR  CAO    -0.11  30.0  2
 1OG  Var_03  H4   CAC  CBA  CAB    67.73  30.0  3
 1OG  Var_04  H7   CAD  CBA  CAB    58.04  30.0  3
 1OG  Var_05  H1   CAB  CBA  CAC   179.03  30.0  3
 1OG  Var_06  H19  CAA  CAT  OAR    19.96  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
 1OG  chir_01  CAN  SAZ  CAW  CAV  negativ
 1OG  chir_02  CAV  CAM  CAN  CAL  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
 1OG  plan-1  CAY  0.020
 1OG  plan-1  CAU  0.020
 1OG  plan-1  OAK  0.020
 1OG  plan-1  OAG  0.020
 1OG  plan-2  OAR  0.020
 1OG  plan-2  CAT  0.020
 1OG  plan-2  CAA  0.020
 1OG  plan-2  OAF  0.020
 1OG  plan-3  OAS  0.020
 1OG  plan-3  CAW  0.020
 1OG  plan-3  OAH  0.020
 1OG  plan-3  CAN  0.020
 1OG  plan-4  CAV  0.020
 1OG  plan-4  CAL  0.020
 1OG  plan-4  OAE  0.020
 1OG  plan-4  H12  0.020

