# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:17:30 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  32  16  .  2022-03-10  2022-11-17
;
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  -0.838   3.6949  -0.9149  -0.7411
 8BB  N1    N  NH1   0  -0.711   1.8565   0.0703   0.3450
 8BB  CA    C  C     0   0.635   3.2343   0.0098   0.1328
 8BB  CB    C  C1    0  -0.647   4.0078   0.9246   0.7754
 8BB  SG    S  S2    0  -0.234   5.7554   0.8963   0.6592
 8BB  C88   C  C     0   0.592   0.8755  -0.7738  -0.0819
 8BB  O89   O  O     0  -0.467   1.0890  -1.7907  -0.7198
 8BB  C90   C  C     0  -0.422  -2.3846   1.2556  -0.3695
 8BB  C91   C  CR16  0  -0.382  -3.3767   0.0994  -0.3358
 8BB  C92   C  C     0  -0.436  -2.9162  -0.9760   0.6609
 8BB  C93   C  C     0  -0.416  -1.5133  -1.4655   0.3207
 8BB  C94   C  CR16  0  -0.414  -0.5199  -0.3103   0.2829
 8BB  C95   C  C     0  -0.426  -0.9838   0.7638  -0.7134
 8BB  HN    H  HNH2  0   0.405   3.1212  -1.7196  -0.9305
 8BB  H2    H  HNH2  0   0.390   4.6911  -1.0667  -0.7289
 8BB  HN1   H  HNH1  0   0.422   1.5582   0.8493   0.9135
 8BB  HB    H  H     0   0.268   3.5469   1.6688   1.4108
 8BB  HSG   H  HSH1  0   0.211   5.9627   1.6862  -0.4092
 8BB  H90   H  H     0   0.248  -2.6941   2.0054  -1.1001
 8BB  H90A  H  H     0   0.229  -2.3633   1.7527   0.6049
 8BB  H91   H  HCR6  0   0.272  -3.4149  -0.3658  -1.3288
 8BB  H92   H  H     0   0.232  -2.9274  -0.5602   1.6738
 8BB  H92A  H  H     0   0.253  -3.6044  -1.8223   0.6572
 8BB  H93   H  H     0   0.248  -1.2025  -2.2117   1.0548
 8BB  H93A  H  H     0   0.230  -1.5334  -1.9658  -0.6513
 8BB  H94   H  HCR6  0   0.267  -0.4825   0.1528   1.2765
 8BB  H95   H  H     0   0.235  -0.9756   0.3454  -1.7251
 8BB  H95A  H  H     0   0.250  -0.2913   1.6084  -0.7153
 8BB  HO98  H  HOH1  0   0.479  -6.5560  -0.0769   0.0386
 8BB  C96   C  C     0   0.565  -4.7733   0.5629  -0.0066
 8BB  O97   O  O     0  -0.440  -5.0669   1.6606   0.3992
 8BB  O98   O  OH1   0  -0.597  -5.6736  -0.3959  -0.2028

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  1.395  0.020  1.395
 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  1.515  0.020  1.515
 8BB  O89  C88   double  1.219  0.020  1.219
 8BB  C90  C95   single  1.524  0.020  1.524
 8BB  C91  C90   single  1.524  0.020  1.524
 8BB  C91  C92   single  1.537  0.020  1.537
 8BB  C92  C93   single  1.524  0.020  1.524
 8BB  C93  C94   single  1.524  0.020  1.524
 8BB  C95  C94   single  1.537  0.020  1.537
 8BB  C96  C91   single  1.508  0.020  1.508
 8BB  C96  O98   single  1.330  0.020  1.330
 8BB  O97  C96   double  1.207  0.020  1.207
 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
 8BB  O98  HO98  single  0.850  0.020  0.980

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   116.44  3.000
 8BB  H2    N    CA   115.57  3.000
 8BB  HN    N    CA   118.30  3.000
 8BB  HN1   N1   C88  116.21  3.000
 8BB  HN1   N1   CA   114.26  3.000
 8BB  C88   N1   CA   129.52  3.000
 8BB  CB    CA   N1   117.43  3.000
 8BB  CB    CA   N    110.40  1.500
 8BB  N1    CA   N    117.64  3.000
 8BB  HB    CB   SG   118.37  3.000
 8BB  HB    CB   CA   119.88  3.000
 8BB  SG    CB   CA   121.70  3.000
 8BB  HSG   SG   CB   101.36  3.000
 8BB  C94   C88  O89  122.85  3.000
 8BB  O89   C88  N1   123.67  3.000
 8BB  C94   C88  N1   113.46  3.000
 8BB  H90A  C90  H90  106.83  3.000
 8BB  H90A  C90  C95  109.25  3.000
 8BB  H90   C90  C95  109.34  3.000
 8BB  H90A  C90  C91  109.74  3.000
 8BB  H90   C90  C91  110.57  3.000
 8BB  C95   C90  C91  111.01  3.000
 8BB  H91   C91  C96  107.20  3.000
 8BB  H91   C91  C92  107.50  3.000
 8BB  C96   C91  C92  110.55  3.000
 8BB  H91   C91  C90  108.92  3.000
 8BB  C96   C91  C90  112.00  3.000
 8BB  C92   C91  C90  110.50  3.000
 8BB  H92A  C92  H92  106.94  3.000
 8BB  H92A  C92  C93  109.31  3.000
 8BB  H92   C92  C93  109.74  3.000
 8BB  H92A  C92  C91  110.59  3.000
 8BB  H92   C92  C91  109.34  3.000
 8BB  C93   C92  C91  110.84  3.000
 8BB  H93A  C93  H93  106.87  3.000
 8BB  H93A  C93  C94  109.68  3.000
 8BB  H93   C93  C94  110.43  3.000
 8BB  H93A  C93  C92  109.18  3.000
 8BB  H93   C93  C92  109.36  3.000
 8BB  C94   C93  C92  111.22  3.000
 8BB  H94   C94  C95  107.61  3.000
 8BB  H94   C94  C93  108.65  3.000
 8BB  C95   C94  C93  110.43  3.000
 8BB  H94   C94  C88  108.42  3.000
 8BB  C95   C94  C88  109.62  3.000
 8BB  C93   C94  C88  111.99  3.000
 8BB  H95A  C95  H95  106.81  3.000
 8BB  H95A  C95  C94  110.50  3.000
 8BB  H95   C95  C94  109.26  3.000
 8BB  H95A  C95  C90  109.49  3.000
 8BB  H95   C95  C90  109.80  3.000
 8BB  C94   C95  C90  110.90  3.000
 8BB  O98   C96  O97  122.74  3.000
 8BB  O97   C96  C91  125.35  3.000
 8BB  O98   C96  C91  111.91  3.000
 8BB  HO98  O98  C96  110.02  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  HO98  O98  C96  C91  180.00   0.0  0
 8BB  CONST_04  O89   C88  N1   CA     0.00   0.0  0
 8BB  CONST_05  C88   N1   CA   N      0.00   0.0  0
 8BB  CONST_06  C88   N1   CA   CB   180.00   0.0  0
 8BB  CONST_08  H2    N    CA   N1   180.00   0.0  0
 8BB  Var_01    C94   C95  C90  C91  -56.92  30.0  1
 8BB  Var_02    C94   C93  C92  C91   56.57  30.0  1
 8BB  Var_03    SG    CB   CA   N     -6.49   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  HO98  0.020
 8BB  plan-2  C96   0.020
 8BB  plan-2  O97   0.020
 8BB  plan-2  O98   0.020

