# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:21:56 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)O[C@@H]1CC(=C[C@]2(SC(=N)NC2=O)[C@H]1NC(C)=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
 27V  27V  '(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid'  ligand  48  25  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_27V
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
 27V  OAG  O  O     0  -0.406  -1.4905   0.1412   2.1918
 27V  CAT  C  C     0   0.629  -2.0498   0.2488   1.1269
 27V  NAM  N  NH1   0  -0.625  -3.2513   0.8362   0.9342
 27V  CAS  C  C     0   0.281  -3.7822   0.9070  -0.3385
 27V  NAD  N  N     0  -0.593  -4.8892   1.4545  -0.5712
 27V  SAP  S  S2    0   0.145  -2.6770   0.1327  -1.4750
 27V  CAY  C  CT    0  -0.509  -1.4454  -0.2788  -0.1842
 27V  CAX  C  CH1   0  -0.084  -0.1151   0.4329  -0.5050
 27V  NAN  N  NH1   0  -0.648  -0.2206   1.8438  -0.2622
 27V  CAQ  C  C     0   0.535  -0.0343   2.7816  -1.2201
 27V  OAE  O  O     0  -0.487   0.1151   2.5080  -2.3990
 27V  CAC  C  CH3   0  -0.785  -0.0416   4.2047  -0.7257
 27V  CAI  C  C1    0  -0.096  -1.3034  -1.7620  -0.0802
 27V  CAU  C  C     0  -0.069  -0.1288  -2.3922  -0.0760
 27V  CAR  C  C     0   0.533  -0.1628  -3.8811  -0.0031
 27V  OAH  O  O     0  -0.434  -1.1674  -4.5361   0.1365
 27V  OAF  O  OH1   0  -0.588   1.0437  -4.4136  -0.1193
 27V  CAL  C  CH2   0  -0.526   1.1816  -1.6718  -0.1787
 27V  CAW  C  CH1   0   0.079   1.0588  -0.2089   0.2388
 27V  OAO  O  O2    0  -0.505   2.1965   0.5307  -0.1067
 27V  CAV  C  CH1   0   0.049   3.3333   0.4147   0.7425
 27V  CAK  C  CH2   0  -0.430   4.5701   0.2881  -0.1391
 27V  CAB  C  CH3   0  -0.671   4.5846  -0.9499  -1.0237
 27V  CAJ  C  CH2   0  -0.416   3.4423   1.6198   1.6724
 27V  CAA  C  CH3   0  -0.677   2.3319   1.7459   2.7057
 27V  H1   H  HNH1  0   0.434  -3.7674   1.2320   1.7106
 27V  H2   H  H     0   0.364  -5.1432   1.4270  -1.5512
 27V  H3   H  HCH1  0   0.302   0.0718   0.3052  -1.5740
 27V  H4   H  HNH1  0   0.407  -0.2245   2.1566   0.6958
 27V  H5   H  HCH3  0   0.249  -0.2072   4.2977   0.3460
 27V  H6   H  HCH3  0   0.271   0.9110   4.6744  -0.9709
 27V  H7   H  HCH3  0   0.272  -0.8214   4.7625  -1.2437
 27V  H8   H  H     0   0.298  -2.2254  -2.3258  -0.0030
 27V  H9   H  HOH1  0   0.489   0.9873  -5.3800  -0.0735
 27V  H10  H  HCH2  0   0.270   1.9354  -2.1606   0.4406
 27V  H11  H  HCH2  0   0.271   1.5464  -1.7252  -1.2098
 27V  H12  H  HCH1  0   0.240   0.8764  -0.1699   1.3201
 27V  H13  H  HCH1  0   0.206   3.2528  -0.4947   1.3567
 27V  H14  H  HCH2  0   0.218   4.6606   1.1893  -0.7543
 27V  H15  H  HCH2  0   0.222   5.4470   0.2760   0.5131
 27V  H16  H  HCH3  0   0.233   5.5087  -0.9999  -1.6005
 27V  H17  H  HCH3  0   0.216   4.5217  -1.8632  -0.4284
 27V  H18  H  HCH3  0   0.224   3.7558  -0.9543  -1.7304
 27V  H19  H  HCH2  0   0.219   4.3994   1.5455   2.1963
 27V  H20  H  HCH2  0   0.220   3.4956   2.5307   1.0682
 27V  H21  H  HCH3  0   0.208   1.3632   1.9539   2.2533
 27V  H22  H  HCH3  0   0.223   2.2321   0.8354   3.2992
 27V  H23  H  HCH3  0   0.239   2.5382   2.5654   3.3948

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
 27V  CAC  CAQ  single  1.507  0.020  1.507
 27V  OAG  CAT  double  1.208  0.020  1.208
 27V  CAJ  CAV  single  1.526  0.020  1.526
 27V  CAJ  CAA  single  1.522  0.020  1.522
 27V  CAK  CAV  single  1.524  0.020  1.524
 27V  CAK  CAB  single  1.522  0.020  1.522
 27V  CAV  OAO  single  1.424  0.020  1.424
 27V  NAM  CAT  single  1.351  0.020  1.351
 27V  NAM  CAS  single  1.381  0.020  1.381
 27V  CAT  CAY  single  1.537  0.020  1.537
 27V  NAN  CAQ  single  1.353  0.020  1.353
 27V  NAN  CAX  single  1.435  0.020  1.435
 27V  CAQ  OAE  double  1.219  0.020  1.219
 27V  NAD  CAS  double  1.257  0.020  1.257
 27V  CAS  SAP  single  1.764  0.020  1.764
 27V  OAO  CAW  single  1.400  0.020  1.400
 27V  CAW  CAX  single  1.531  0.020  1.531
 27V  CAW  CAL  single  1.526  0.020  1.526
 27V  CAX  CAY  single  1.542  0.020  1.542
 27V  CAY  SAP  single  1.831  0.020  1.831
 27V  CAY  CAI  single  1.494  0.020  1.494
 27V  CAL  CAU  single  1.499  0.020  1.499
 27V  CAI  CAU  double  1.333  0.020  1.333
 27V  CAU  CAR  single  1.491  0.020  1.491
 27V  OAH  CAR  double  1.207  0.020  1.207
 27V  CAR  OAF  single  1.324  0.020  1.324
 27V  NAM  H1   single  0.860  0.020  1.020
 27V  NAD  H2   single  0.890  0.020  1.040
 27V  CAX  H3   single  0.970  0.020  1.090
 27V  NAN  H4   single  0.860  0.020  1.020
 27V  CAC  H5   single  0.970  0.020  1.090
 27V  CAC  H6   single  0.970  0.020  1.090
 27V  CAC  H7   single  0.970  0.020  1.090
 27V  CAI  H8   single  0.930  0.020  1.080
 27V  OAF  H9   single  0.850  0.020  0.980
 27V  CAL  H10  single  0.970  0.020  1.090
 27V  CAL  H11  single  0.970  0.020  1.090
 27V  CAW  H12  single  0.970  0.020  1.090
 27V  CAV  H13  single  0.970  0.020  1.090
 27V  CAK  H14  single  0.970  0.020  1.090
 27V  CAK  H15  single  0.970  0.020  1.090
 27V  CAB  H16  single  0.970  0.020  1.090
 27V  CAB  H17  single  0.970  0.020  1.090
 27V  CAB  H18  single  0.970  0.020  1.090
 27V  CAJ  H19  single  0.970  0.020  1.090
 27V  CAJ  H20  single  0.970  0.020  1.090
 27V  CAA  H21  single  0.970  0.020  1.090
 27V  CAA  H22  single  0.970  0.020  1.090
 27V  CAA  H23  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
 27V  CAY  CAT  NAM  112.16  3.000
 27V  CAY  CAT  OAG  122.64  3.000
 27V  NAM  CAT  OAG  125.19  3.000
 27V  H1   NAM  CAS  119.38  3.000
 27V  H1   NAM  CAT  120.91  3.000
 27V  CAS  NAM  CAT  119.71  3.000
 27V  SAP  CAS  NAD  128.59  3.000
 27V  SAP  CAS  NAM  109.30  3.000
 27V  NAD  CAS  NAM  122.12  3.000
 27V  H2   NAD  CAS  112.85  3.000
 27V  CAY  SAP  CAS   93.78  3.000
 27V  CAI  CAY  CAX  113.00  3.000
 27V  CAI  CAY  SAP  109.65  3.000
 27V  CAX  CAY  SAP  109.26  3.000
 27V  CAI  CAY  CAT  108.59  3.000
 27V  SAP  CAY  CAT  105.05  3.000
 27V  CAX  CAY  CAT  110.98  3.000
 27V  H3   CAX  CAW  107.16  3.000
 27V  H3   CAX  NAN  107.03  3.000
 27V  CAW  CAX  NAN  112.72  3.000
 27V  H3   CAX  CAY  107.28  3.000
 27V  CAW  CAX  CAY  111.52  3.000
 27V  NAN  CAX  CAY  110.79  3.000
 27V  H4   NAN  CAQ  117.27  3.000
 27V  H4   NAN  CAX  117.79  3.000
 27V  CAQ  NAN  CAX  123.45  3.000
 27V  CAC  CAQ  OAE  121.99  3.000
 27V  OAE  CAQ  NAN  123.07  3.000
 27V  CAC  CAQ  NAN  114.94  3.000
 27V  H7   CAC  H6   107.33  3.000
 27V  H7   CAC  H5   108.39  3.000
 27V  H6   CAC  H5   108.53  3.000
 27V  H7   CAC  CAQ  109.32  3.000
 27V  H6   CAC  CAQ  109.21  3.000
 27V  H5   CAC  CAQ  113.86  3.000
 27V  H8   CAI  CAU  120.24  3.000
 27V  H8   CAI  CAY  116.16  3.000
 27V  CAU  CAI  CAY  123.61  3.000
 27V  CAL  CAU  CAR  120.21  3.000
 27V  CAR  CAU  CAI  116.88  3.000
 27V  CAL  CAU  CAI  122.88  3.000
 27V  OAF  CAR  OAH  123.38  3.000
 27V  OAF  CAR  CAU  112.12  3.000
 27V  OAH  CAR  CAU  124.49  3.000
 27V  H9   OAF  CAR  110.11  3.000
 27V  H11  CAL  H10  106.41  3.000
 27V  H11  CAL  CAW  109.34  3.000
 27V  H10  CAL  CAW  109.25  3.000
 27V  H11  CAL  CAU  109.41  3.000
 27V  H10  CAL  CAU  110.47  3.000
 27V  CAW  CAL  CAU  111.81  3.000
 27V  H12  CAW  OAO  111.06  3.000
 27V  H12  CAW  CAL  108.48  3.000
 27V  OAO  CAW  CAL  111.93  3.000
 27V  H12  CAW  CAX  109.66  3.000
 27V  CAL  CAW  CAX  109.31  3.000
 27V  OAO  CAW  CAX  106.37  3.000
 27V  CAV  OAO  CAW  117.29  3.000
 27V  H13  CAV  CAJ  108.53  3.000
 27V  H13  CAV  CAK  108.28  3.000
 27V  CAJ  CAV  CAK  111.10  3.000
 27V  H13  CAV  OAO  109.99  3.000
 27V  CAK  CAV  OAO  108.04  3.000
 27V  CAJ  CAV  OAO  110.86  3.000
 27V  H15  CAK  H14  106.14  3.000
 27V  H15  CAK  CAB  109.28  3.000
 27V  H14  CAK  CAB  110.02  3.000
 27V  H15  CAK  CAV  107.87  3.000
 27V  H14  CAK  CAV  108.89  3.000
 27V  CAB  CAK  CAV  114.30  3.000
 27V  H18  CAB  H17  107.85  3.000
 27V  H18  CAB  H16  107.54  3.000
 27V  H17  CAB  H16  107.39  3.000
 27V  H18  CAB  CAK  111.91  3.000
 27V  H17  CAB  CAK  111.29  3.000
 27V  H16  CAB  CAK  110.67  3.000
 27V  H20  CAJ  H19  106.16  3.000
 27V  H20  CAJ  CAA  109.96  3.000
 27V  H19  CAJ  CAA  108.59  3.000
 27V  H20  CAJ  CAV  108.93  3.000
 27V  H19  CAJ  CAV  107.51  3.000
 27V  CAA  CAJ  CAV  115.27  3.000
 27V  H23  CAA  H22  107.50  3.000
 27V  H23  CAA  H21  106.69  3.000
 27V  H22  CAA  H21  107.69  3.000
 27V  H23  CAA  CAJ  110.69  3.000
 27V  H22  CAA  CAJ  111.52  3.000
 27V  H21  CAA  CAJ  112.50  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
 27V  CONST_01  SAP  CAS  NAM  CAT     0.00   0.0  0
 27V  CONST_02  CAY  CAT  NAM  CAS     0.00   0.0  0
 27V  CONST_03  CAS  NAM  CAT  OAG   180.00   0.0  0
 27V  CONST_04  NAD  CAS  NAM  CAT   180.00   0.0  0
 27V  CONST_05  H1   NAM  CAS  SAP   180.00   0.0  0
 27V  CONST_06  H2   NAD  CAS  NAM   180.00   0.0  0
 27V  CONST_07  CAC  CAQ  NAN  CAX   180.00   0.0  0
 27V  CONST_08  OAE  CAQ  NAN  CAX     0.00   0.0  0
 27V  CONST_09  H9   OAF  CAR  CAU   180.00   0.0  0
 27V  CONST_10  H4   NAN  CAQ  OAE   180.00   0.0  0
 27V  Var_01    CAL  CAU  CAI  CAY    -0.13  30.0  1
 27V  Var_02    CAW  CAL  CAU  CAI    21.60  30.0  1
 27V  Var_03    OAH  CAR  CAU  CAI    -4.91  30.0  2
 27V  Var_04    CAJ  CAV  OAO  CAW  -101.22  30.0  1
 27V  Var_05    CAA  CAJ  CAV  OAO    66.54  30.0  2
 27V  Var_06    CAB  CAK  CAV  OAO   -62.49  30.0  2
 27V  Var_07    H5   CAC  CAQ  NAN    -0.60  30.0  3
 27V  Var_08    H21  CAA  CAJ  CAV   -66.79  30.0  3
 27V  Var_09    H16  CAB  CAK  CAV  -177.95  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
 27V  chir_01  CAY  CAX  SAP  CAI  negativ
 27V  chir_02  CAX  NAN  CAW  CAY  negativ
 27V  chir_03  CAW  OAO  CAL  CAX  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
 27V  plan-1  CAX  0.020
 27V  plan-1  NAN  0.020
 27V  plan-1  CAQ  0.020
 27V  plan-1  OAE  0.020
 27V  plan-1  CAC  0.020
 27V  plan-1  H4   0.020
 27V  plan-2  OAG  0.020
 27V  plan-2  CAT  0.020
 27V  plan-2  NAM  0.020
 27V  plan-2  CAS  0.020
 27V  plan-2  NAD  0.020
 27V  plan-2  SAP  0.020
 27V  plan-2  CAY  0.020
 27V  plan-2  H1   0.020
 27V  plan-2  H2   0.020
 27V  plan-3  CAU  0.020
 27V  plan-3  CAR  0.020
 27V  plan-3  OAH  0.020
 27V  plan-3  OAF  0.020
 27V  plan-3  H9   0.020

