# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:04:01 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S
#
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
 8BB  8BB  'trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid'  peptide  31  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8BB
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
 8BB  N     N  NH2    0  -0.841   3.6758  -0.7847  -0.9152
 8BB  N1    N  NH1    0  -0.711   1.8705   0.1964   0.2246
 8BB  CA    C  C      0   0.636   3.2418   0.1393  -0.0287
 8BB  CB    C  C1     0  -0.649   4.0304   1.0539   0.5964
 8BB  SG    S  S2     0  -0.235   5.7496   1.1597   0.2753
 8BB  C88   C  C      0   0.590   0.8824  -0.6607  -0.1587
 8BB  O89   O  O      0  -0.473   1.0860  -1.6782  -0.8013
 8BB  C90   C  CH2    0  -0.411  -2.4779   1.1854  -0.4765
 8BB  C91   C  CH1    0  -0.381  -3.4242   0.0137  -0.2409
 8BB  C92   C  CH2    0  -0.424  -2.8497  -0.9232   0.8223
 8BB  C93   C  CH2    0  -0.410  -1.4441  -1.3965   0.4687
 8BB  C94   C  CH1    0  -0.406  -0.5057  -0.2142   0.2453
 8BB  C95   C  CH2    0  -0.417  -1.0701   0.7220  -0.8348
 8BB  HN    H  HNH2   0   0.407   3.0805  -1.5701  -1.1185
 8BB  H2    H  HNH2   0   0.390   4.6690  -0.9461  -0.9382
 8BB  HN1   H  HNH1   0   0.421   1.5849   0.9817   0.7905
 8BB  HB    H  H      0   0.266   3.5816   1.7911   1.2487
 8BB  HSG   H  HSH1   0   0.211   6.2488   0.4299   1.2877
 8BB  H90   H  HCH2   0   0.222  -2.8600   1.8246  -1.2733
 8BB  H90A  H  HCH2   0   0.203  -2.4340   1.8076   0.4238
 8BB  H91   H  HCH1   0   0.213  -3.4794  -0.5621  -1.1779
 8BB  H92   H  HCH2   0   0.203  -2.8247  -0.4052   1.7888
 8BB  H92A  H  HCH2   0   0.226  -3.5046  -1.7854   0.9484
 8BB  H93   H  HCH2   0   0.233  -1.0536  -2.0388   1.2621
 8BB  H93A  H  HCH2   0   0.218  -1.4826  -2.0049  -0.4391
 8BB  H94   H  HCH1   0   0.255  -0.4385   0.3572   1.1792
 8BB  H95   H  HCH2   0   0.223  -1.0879   0.1901  -1.7923
 8BB  H95A  H  HCH2   0   0.237  -0.4133   1.5859  -0.9644
 8BB  C96   C  C      0   0.429  -4.8691   0.4434   0.0939
 8BB  O97   O  O      0  -0.604  -5.1653   1.6469  -0.0481
 8BB  O98   O  OC    -1  -0.620  -5.6448  -0.4615   0.4680

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
 8BB  N    HN    single  0.890  0.020  1.040
 8BB  CA   N     single  1.458  0.019  1.458
 8BB  CA   N1    single  1.396  0.020  1.396
 8BB  CB   CA    double  1.521  0.033  1.521
 8BB  CB   SG    single  1.752  0.020  1.752
 8BB  C88  N1    single  1.363  0.020  1.363
 8BB  C88  C94   single  1.513  0.020  1.513
 8BB  O89  C88   double  1.221  0.020  1.221
 8BB  C90  C95   single  1.525  0.020  1.525
 8BB  C91  C90   single  1.524  0.020  1.524
 8BB  C91  C92   single  1.529  0.020  1.529
 8BB  C92  C93   single  1.525  0.020  1.525
 8BB  C93  C94   single  1.526  0.020  1.526
 8BB  C95  C94   single  1.537  0.020  1.537
 8BB  C96  C91   single  1.544  0.020  1.544
 8BB  C96  O98   deloc   1.249  0.020  1.249
 8BB  O97  C96   deloc   1.248  0.020  1.248
 8BB  N    H2    single  0.890  0.020  1.040
 8BB  N1   HN1   single  0.860  0.020  1.020
 8BB  CB   HB    single  0.930  0.020  1.080
 8BB  SG   HSG   single  1.200  0.020  1.300
 8BB  C90  H90   single  0.970  0.020  1.090
 8BB  C90  H90A  single  0.970  0.020  1.090
 8BB  C91  H91   single  0.970  0.020  1.090
 8BB  C92  H92   single  0.970  0.020  1.090
 8BB  C92  H92A  single  0.970  0.020  1.090
 8BB  C93  H93   single  0.970  0.020  1.090
 8BB  C93  H93A  single  0.970  0.020  1.090
 8BB  C94  H94   single  0.970  0.020  1.090
 8BB  C95  H95   single  0.970  0.020  1.090
 8BB  C95  H95A  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
 8BB  H2    N    HN   117.00  3.000
 8BB  H2    N    CA   116.19  3.000
 8BB  HN    N    CA   118.42  3.000
 8BB  HN1   N1   C88  116.22  3.000
 8BB  HN1   N1   CA   114.31  3.000
 8BB  C88   N1   CA   129.46  3.000
 8BB  CB    CA   N1   117.31  3.000
 8BB  CB    CA   N    110.40  1.500
 8BB  N1    CA   N    117.54  3.000
 8BB  HB    CB   SG   118.45  3.000
 8BB  HB    CB   CA   119.66  3.000
 8BB  SG    CB   CA   121.69  3.000
 8BB  HSG   SG   CB   101.16  3.000
 8BB  C94   C88  O89  122.66  3.000
 8BB  O89   C88  N1   123.46  3.000
 8BB  C94   C88  N1   113.86  3.000
 8BB  H90A  C90  H90  106.36  3.000
 8BB  H90A  C90  C95  109.20  3.000
 8BB  H90   C90  C95  109.26  3.000
 8BB  H90A  C90  C91  109.54  3.000
 8BB  H90   C90  C91  110.24  3.000
 8BB  C95   C90  C91  112.07  3.000
 8BB  H91   C91  C96  106.44  3.000
 8BB  H91   C91  C92  106.86  3.000
 8BB  C96   C91  C92  111.79  3.000
 8BB  H91   C91  C90  107.55  3.000
 8BB  C96   C91  C90  113.61  3.000
 8BB  C92   C91  C90  110.20  3.000
 8BB  H92A  C92  H92  106.58  3.000
 8BB  H92A  C92  C93  109.58  3.000
 8BB  H92   C92  C93  109.26  3.000
 8BB  H92A  C92  C91  109.84  3.000
 8BB  H92   C92  C91  109.38  3.000
 8BB  C93   C92  C91  112.04  3.000
 8BB  H93A  C93  H93  106.75  3.000
 8BB  H93A  C93  C94  109.34  3.000
 8BB  H93   C93  C94  110.00  3.000
 8BB  H93A  C93  C92  109.44  3.000
 8BB  H93   C93  C92  110.09  3.000
 8BB  C94   C93  C92  111.13  3.000
 8BB  H94   C94  C95  107.67  3.000
 8BB  H94   C94  C93  108.46  3.000
 8BB  C95   C94  C93  110.43  3.000
 8BB  H94   C94  C88  108.96  3.000
 8BB  C95   C94  C88  109.21  3.000
 8BB  C93   C94  C88  112.01  3.000
 8BB  H95A  C95  H95  106.86  3.000
 8BB  H95A  C95  C94  110.13  3.000
 8BB  H95   C95  C94  108.93  3.000
 8BB  H95A  C95  C90  110.03  3.000
 8BB  H95   C95  C90  109.75  3.000
 8BB  C94   C95  C90  111.04  3.000
 8BB  O98   C96  O97  125.84  3.000
 8BB  O97   C96  C91  117.77  3.000
 8BB  O98   C96  C91  116.38  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
 8BB  CONST_01  C94  C88  N1   CA   180.00   0.0  0
 8BB  CONST_02  HN1  N1   C88  C94    0.00   0.0  0
 8BB  CONST_03  O89  C88  N1   CA     0.00   0.0  0
 8BB  CONST_04  C88  N1   CA   N      0.00   0.0  0
 8BB  CONST_05  C88  N1   CA   CB   180.00   0.0  0
 8BB  CONST_07  H2   N    CA   N1   180.00   0.0  0
 8BB  Var_01    C94  C95  C90  C91  -55.98  30.0  1
 8BB  Var_02    C94  C93  C92  C91   56.21  30.0  1
 8BB  Var_03    SG   CB   CA   N      1.61   0.0  2

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
 8BB  chir_01  C91  C90  C92  C96  negativ
 8BB  chir_02  C94  C95  C93  C88  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
 8BB  plan-1  N    0.020
 8BB  plan-1  N1   0.020
 8BB  plan-1  CA   0.020
 8BB  plan-1  CB   0.020
 8BB  plan-1  SG   0.020
 8BB  plan-1  C88  0.020
 8BB  plan-1  O89  0.020
 8BB  plan-1  C94  0.020
 8BB  plan-1  HN   0.020
 8BB  plan-1  H2   0.020
 8BB  plan-1  HN1  0.020
 8BB  plan-1  HB   0.020
 8BB  plan-2  C91  0.020
 8BB  plan-2  C96  0.020
 8BB  plan-2  O97  0.020
 8BB  plan-2  O98  0.020

