# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:19:15 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-[(5S)-5-ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(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
 ACC  ACC  N-[(5S)-5-ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine  ligand  46  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ACC
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
 ACC  C1    C  C      0   0.561   2.0541   0.2193  -0.4346
 ACC  N2    N  NH1    0  -0.604   3.1760   0.2362   0.2867
 ACC  C3    C  CH1    0  -0.225   1.0149  -0.7972   0.0465
 ACC  C4    C  CH1    0  -0.224   4.2956   1.1046   0.0178
 ACC  C5    C  CH2    0  -0.552   5.5995   0.3693   0.2923
 ACC  O6    O  O      0  -0.492   1.8653   0.8837  -1.4434
 ACC  N7    N  NH1    0  -0.632  -0.2794  -0.4240  -0.4495
 ACC  C8    C  C      0   0.577  -1.4210  -0.5324   0.2578
 ACC  C9    C  CH2    0  -0.588  -2.6666  -0.1822  -0.5277
 ACC  C10   C  CH2    0  -0.421  -3.8954   0.0514   0.3347
 ACC  C13   C  CH2    0  -0.454  -5.1199   0.3240  -0.5305
 ACC  C16   C  CH1    0  -0.252  -6.3824   0.6088   0.2594
 ACC  N19   N  NT3    1  -0.802  -6.8047  -0.5664   1.0747
 ACC  C20   C  C      0   0.471  -7.6040   1.0081  -0.6166
 ACC  O21   O  OC    -1  -0.569  -7.3918   1.8468  -1.4972
 ACC  O22   O  O      0  -0.594  -8.6805   0.4536  -0.3114
 ACC  C23   C  C      0   0.429   4.2255   2.4420   0.8117
 ACC  O25   O  OC    -1  -0.606   5.2356   3.1632   0.7098
 ACC  O26   O  O      0  -0.586   3.1841   2.6709   1.4441
 ACC  O27   O  O      0  -0.495  -1.4508  -0.9052   1.4206
 ACC  C35   C  CH2    0  -0.533   1.4526  -2.1830  -0.4429
 ACC  S37   S  S2     0  -0.239   0.2649  -3.4447   0.1219
 ACC  S41   S  S2     0  -0.041   5.6668  -1.1638  -0.6815
 ACC  C42   C  CH3    0  -0.765   7.3938  -1.6158  -0.4037
 ACC  H2    H  HNH1   0   0.399   3.1758  -0.2496   1.1707
 ACC  H3    H  HCH1   0   0.289   0.9782  -0.7961   1.1378
 ACC  H4    H  HCH1   0   0.263   4.2632   1.3538  -1.0461
 ACC  H52   H  HCH2   0   0.275   6.4344   1.0097   0.0134
 ACC  H51   H  HCH2   0   0.261   5.7003   0.1286   1.3546
 ACC  H7    H  HNH1   0   0.398  -0.3256  -0.0988  -1.4032
 ACC  H92   H  HCH2   0   0.274  -2.8524  -1.0091  -1.2222
 ACC  H91   H  HCH2   0   0.264  -2.4712   0.6910  -1.1567
 ACC  H102  H  HCH2   0   0.237  -3.7290   0.8988   1.0059
 ACC  H101  H  HCH2   0   0.230  -4.0575  -0.8204   0.9733
 ACC  H132  H  HCH2   0   0.242  -5.2952  -0.5169  -1.2113
 ACC  H131  H  HCH2   0   0.259  -4.9382   1.1943  -1.1617
 ACC  H16   H  HCH1   0   0.301  -6.2005   1.4200   0.9687
 ACC  H193  H  HNT3   0   0.457  -6.4702  -1.4533   0.7004
 ACC  H192  H  HNT3   0   0.453  -7.8378  -0.5716   1.0019
 ACC  H191  H  HNT3   0   0.464  -6.5273  -0.5170   2.0518
 ACC  H352  H  HCH2   0   0.278   2.4435  -2.4160  -0.0543
 ACC  H351  H  HCH2   0   0.277   1.5000  -2.1923  -1.5328
 ACC  H37   H  HSH1   0   0.226   0.8565  -4.4834  -0.4781
 ACC  H423  H  HCH3   0   0.271   7.5865  -2.5402  -0.9454
 ACC  H422  H  HCH3   0   0.259   7.5921  -1.7860   0.6538
 ACC  H421  H  HCH3   0   0.259   8.0688  -0.8463  -0.7767

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
 ACC  C1   N2    single  1.334  0.020  1.334
 ACC  C1   C3    single  1.531  0.020  1.531
 ACC  C1   O6    double  1.223  0.020  1.223
 ACC  N2   C4    single  1.442  0.020  1.442
 ACC  N2   H2    single  0.860  0.020  1.020
 ACC  C3   N7    single  1.435  0.020  1.435
 ACC  C3   C35   single  1.533  0.020  1.533
 ACC  C3   H3    single  0.970  0.020  1.090
 ACC  C4   C5    single  1.522  0.020  1.522
 ACC  C4   C23   single  1.557  0.020  1.557
 ACC  C4   H4    single  0.970  0.020  1.090
 ACC  C5   S41   single  1.817  0.020  1.817
 ACC  C5   H52   single  0.970  0.020  1.090
 ACC  C5   H51   single  0.970  0.020  1.090
 ACC  N7   C8    single  1.347  0.020  1.347
 ACC  N7   H7    single  0.860  0.020  1.020
 ACC  C8   C9    single  1.514  0.020  1.514
 ACC  C8   O27   double  1.221  0.020  1.221
 ACC  C9   C10   single  1.519  0.020  1.519
 ACC  C9   H92   single  0.970  0.020  1.090
 ACC  C9   H91   single  0.970  0.020  1.090
 ACC  C10  C13   single  1.524  0.020  1.524
 ACC  C10  H102  single  0.970  0.020  1.090
 ACC  C10  H101  single  0.970  0.020  1.090
 ACC  C13  C16   single  1.516  0.020  1.516
 ACC  C13  H132  single  0.970  0.020  1.090
 ACC  C13  H131  single  0.970  0.020  1.090
 ACC  C16  N19   single  1.491  0.020  1.491
 ACC  C16  C20   single  1.555  0.020  1.555
 ACC  C16  H16   single  0.970  0.020  1.090
 ACC  N19  H193  single  0.890  0.020  1.040
 ACC  N19  H192  single  0.890  0.020  1.040
 ACC  N19  H191  single  0.890  0.020  1.040
 ACC  C20  O21   deloc   1.234  0.020  1.234
 ACC  C20  O22   deloc   1.249  0.020  1.249
 ACC  C23  O25   deloc   1.245  0.020  1.245
 ACC  C23  O26   deloc   1.240  0.020  1.240
 ACC  C35  S37   single  1.823  0.020  1.823
 ACC  C35  H352  single  0.970  0.020  1.090
 ACC  C35  H351  single  0.970  0.020  1.090
 ACC  S37  H37   single  1.200  0.020  1.300
 ACC  S41  C42   single  1.807  0.020  1.807
 ACC  C42  H423  single  0.970  0.020  1.090
 ACC  C42  H422  single  0.970  0.020  1.090
 ACC  C42  H421  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
 ACC  O6    C1   C3    121.01  3.000
 ACC  O6    C1   N2    124.69  3.000
 ACC  C3    C1   N2    114.16  3.000
 ACC  H2    N2   C4    116.97  3.000
 ACC  H2    N2   C1    117.88  3.000
 ACC  C4    N2   C1    124.04  3.000
 ACC  H3    C3   C35   109.24  3.000
 ACC  H3    C3   N7    108.35  3.000
 ACC  C35   C3   N7    112.46  3.000
 ACC  H3    C3   C1    109.64  3.000
 ACC  C35   C3   C1    107.81  3.000
 ACC  N7    C3   C1    109.32  3.000
 ACC  H4    C4   C23   107.41  3.000
 ACC  H4    C4   C5    108.12  3.000
 ACC  C23   C4   C5    111.20  3.000
 ACC  H4    C4   N2    107.19  3.000
 ACC  C23   C4   N2    112.78  3.000
 ACC  C5    C4   N2    109.91  3.000
 ACC  H51   C5   H52   107.92  3.000
 ACC  H51   C5   S41   109.35  3.000
 ACC  H52   C5   S41   109.30  3.000
 ACC  H51   C5   C4    111.12  3.000
 ACC  H52   C5   C4    109.07  3.000
 ACC  S41   C5   C4    110.04  3.000
 ACC  H7    N7   C8    118.91  3.000
 ACC  H7    N7   C3    116.86  3.000
 ACC  C8    N7   C3    124.17  3.000
 ACC  O27   C8   C9    123.00  3.000
 ACC  O27   C8   N7    123.02  3.000
 ACC  C9    C8   N7    113.97  3.000
 ACC  H91   C9   H92   105.56  3.000
 ACC  H91   C9   C10   110.37  3.000
 ACC  H92   C9   C10   109.80  3.000
 ACC  H91   C9   C8    109.64  3.000
 ACC  H92   C9   C8    107.09  3.000
 ACC  C10   C9   C8    113.99  3.000
 ACC  H101  C10  H102  106.39  3.000
 ACC  H101  C10  C13   110.81  3.000
 ACC  H102  C10  C13   109.39  3.000
 ACC  H101  C10  C9    109.21  3.000
 ACC  H102  C10  C9    110.15  3.000
 ACC  C13   C10  C9    110.80  3.000
 ACC  H131  C13  H132  106.23  3.000
 ACC  H131  C13  C16   106.88  3.000
 ACC  H132  C13  C16   109.54  3.000
 ACC  H131  C13  C10   109.73  3.000
 ACC  H132  C13  C10   110.12  3.000
 ACC  C16   C13  C10   114.01  3.000
 ACC  H16   C16  C20   107.80  3.000
 ACC  H16   C16  N19   106.09  3.000
 ACC  C20   C16  N19   106.73  3.000
 ACC  H16   C16  C13   109.82  3.000
 ACC  C20   C16  C13   114.13  3.000
 ACC  N19   C16  C13   111.87  3.000
 ACC  H191  N19  H192  109.87  3.000
 ACC  H191  N19  H193  107.80  3.000
 ACC  H192  N19  H193  107.29  3.000
 ACC  H191  N19  C16   114.19  3.000
 ACC  H192  N19  C16   104.36  3.000
 ACC  H193  N19  C16   113.09  3.000
 ACC  O22   C20  O21   128.62  3.000
 ACC  O22   C20  C16   115.18  3.000
 ACC  O21   C20  C16   116.18  3.000
 ACC  O26   C23  O25   128.04  3.000
 ACC  O26   C23  C4    117.17  3.000
 ACC  O25   C23  C4    114.79  3.000
 ACC  H351  C35  H352  108.36  3.000
 ACC  H351  C35  S37   109.39  3.000
 ACC  H352  C35  S37   109.52  3.000
 ACC  H351  C35  C3    109.81  3.000
 ACC  H352  C35  C3    109.82  3.000
 ACC  S37   C35  C3    109.92  3.000
 ACC  H37   S37  C35    96.34  3.000
 ACC  C42   S41  C5     99.44  3.000
 ACC  H421  C42  H422  109.27  3.000
 ACC  H421  C42  H423  108.65  3.000
 ACC  H422  C42  H423  108.55  3.000
 ACC  H421  C42  S41   111.28  3.000
 ACC  H422  C42  S41   111.24  3.000
 ACC  H423  C42  S41   107.77  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
 ACC  CONST_01  C4    N2   C1   C3    180.00   0.0  0
 ACC  CONST_02  C9    C8   N7   C3    180.00   0.0  0
 ACC  CONST_03  O27   C8   N7   C3      0.00   0.0  0
 ACC  CONST_04  O6    C1   N2   C4      0.00   0.0  0
 ACC  CONST_05  H2    N2   C1   C3      0.00   0.0  0
 ACC  CONST_06  H7    N7   C8   C9      0.00   0.0  0
 ACC  Var_01    C10   C9   C8   N7   -164.83  30.0  3
 ACC  Var_02    C13   C10  C9   C8   -176.95  30.0  3
 ACC  Var_03    C16   C13  C10  C9   -178.27  30.0  3
 ACC  Var_04    H423  C42  S41  C5   -179.78  30.0  3
 ACC  Var_05    H52   C5   S41  C42    49.81  30.0  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
 ACC  chir_01  C3   C1   N7   C35  negativ
 ACC  chir_02  C4   N2   C5   C23  positiv
 ACC  chir_03  C16  C13  N19  C20  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
 ACC  plan-1  C1   0.020
 ACC  plan-1  N2   0.020
 ACC  plan-1  C3   0.020
 ACC  plan-1  C4   0.020
 ACC  plan-1  O6   0.020
 ACC  plan-1  H2   0.020
 ACC  plan-2  C3   0.020
 ACC  plan-2  N7   0.020
 ACC  plan-2  C8   0.020
 ACC  plan-2  C9   0.020
 ACC  plan-2  O27  0.020
 ACC  plan-2  H7   0.020
 ACC  plan-3  C16  0.020
 ACC  plan-3  C20  0.020
 ACC  plan-3  O21  0.020
 ACC  plan-3  O22  0.020
 ACC  plan-4  C4   0.020
 ACC  plan-4  C23  0.020
 ACC  plan-4  O25  0.020
 ACC  plan-4  O26  0.020

