# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:24:36 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  48  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   0.576   2.0124   0.3029  -0.4136
 ACC  N2    N  NH1   0  -0.626   3.1747   0.2271   0.2549
 ACC  C3    C  CH1   0  -0.231   0.9795  -0.7422   0.0099
 ACC  C4    C  CH1   0  -0.211   4.2972   1.0723  -0.0340
 ACC  C5    C  CH2   0  -0.567   5.6046   0.3529   0.2910
 ACC  O6    O  O     0  -0.467   1.8045   1.0856  -1.3226
 ACC  N7    N  NH1   0  -0.631  -0.3179  -0.3547  -0.4627
 ACC  C8    C  C     0   0.580  -1.4466  -0.4609   0.2671
 ACC  C9    C  CH2   0  -0.590  -2.7047  -0.1008  -0.4941
 ACC  C10   C  CH2   0  -0.442  -3.9320   0.0344   0.3919
 ACC  C13   C  CH2   0  -0.447  -5.1653   0.3229  -0.4568
 ACC  C16   C  CH1   0  -0.252  -6.4267   0.5713   0.3654
 ACC  N19   N  NT3   1  -0.784  -6.7722  -0.6227   1.1771
 ACC  C20   C  C     0   0.581  -7.6293   0.9048  -0.4983
 ACC  O21   O  OH1   0  -0.574  -7.4296   2.0154  -1.1725
 ACC  O22   O  O     0  -0.420  -8.6215   0.2272  -0.5429
 ACC  C23   C  C     0   0.565   4.1862   2.3916   0.7233
 ACC  O25   O  OH1   0  -0.588   5.2023   3.1906   0.4415
 ACC  O26   O  O     0  -0.421   3.2871   2.6704   1.4695
 ACC  O27   O  O     0  -0.489  -1.4566  -0.8337   1.4292
 ACC  C35   C  CH2   0  -0.535   1.4205  -2.1045  -0.5415
 ACC  S37   S  S2    0  -0.236   0.2232  -3.3813  -0.0361
 ACC  S41   S  S2    0  -0.018   5.6623  -1.2122  -0.6273
 ACC  C42   C  CH3   0  -0.766   7.3775  -1.6700  -0.2947
 ACC  H2    H  HNH1  0   0.415   3.2338  -0.3692   1.0666
 ACC  H3    H  HCH1  0   0.299   0.9457  -0.7918   1.1006
 ACC  H4    H  HCH1  0   0.313   4.2896   1.3081  -1.1022
 ACC  H52   H  HCH2  0   0.298   6.4492   0.9721  -0.0083
 ACC  H51   H  HCH2  0   0.283   5.6881   0.1582   1.3633
 ACC  H7    H  HNH1  0   0.402  -0.3864  -0.0426  -1.4194
 ACC  H92   H  HCH2  0   0.280  -2.8701  -0.8841  -1.2414
 ACC  H91   H  HCH2  0   0.273  -2.5384   0.8204  -1.0595
 ACC  H102  H  HCH2  0   0.253  -3.7887   0.8407   1.1158
 ACC  H101  H  HCH2  0   0.239  -4.0535  -0.8885   0.9632
 ACC  H132  H  HCH2  0   0.268  -5.3441  -0.4952  -1.1612
 ACC  H131  H  HCH2  0   0.283  -4.9876   1.2171  -1.0551
 ACC  H16   H  HCH1  0   0.355  -6.2618   1.3860   1.0740
 ACC  H193  H  HNT3  0   0.474  -6.8891  -1.4630   0.6086
 ACC  H192  H  HNT3  0   0.483  -7.6370  -0.4985   1.7054
 ACC  H191  H  HNT3  0   0.485  -6.0447  -0.8238   1.8635
 ACC  H21   H  HOH1  0   0.500  -8.1930   2.2190  -1.7354
 ACC  H25   H  HOH1  0   0.489   5.1220   4.0251   0.9283
 ACC  H352  H  HCH2  0   0.280   2.4074  -2.3599  -0.1577
 ACC  H351  H  HCH2  0   0.281   1.4745  -2.0655  -1.6303
 ACC  H37   H  HSH1  0   0.229   0.8126  -4.3984  -0.6736
 ACC  H423  H  HCH3  0   0.278   7.5639  -2.6195  -0.7928
 ACC  H422  H  HCH3  0   0.265   7.5510  -1.7969   0.7728
 ACC  H421  H  HCH3  0   0.265   8.0677  -0.9258  -0.6896

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  1.343  0.020  1.343
 ACC  C1   C3    single  1.529  0.020  1.529
 ACC  C1   O6    double  1.217  0.020  1.217
 ACC  N2   C4    single  1.435  0.020  1.435
 ACC  N2   H2    single  0.860  0.020  1.020
 ACC  C3   N7    single  1.434  0.020  1.434
 ACC  C3   C35   single  1.534  0.020  1.534
 ACC  C3   H3    single  0.970  0.020  1.090
 ACC  C4   C5    single  1.527  0.020  1.527
 ACC  C4   C23   single  1.525  0.020  1.525
 ACC  C4   H4    single  0.970  0.020  1.090
 ACC  C5   S41   single  1.816  0.020  1.816
 ACC  C5   H52   single  0.970  0.020  1.090
 ACC  C5   H51   single  0.970  0.020  1.090
 ACC  N7   C8    single  1.348  0.020  1.348
 ACC  N7   H7    single  0.860  0.020  1.020
 ACC  C8   C9    single  1.514  0.020  1.514
 ACC  C8   O27   double  1.220  0.020  1.220
 ACC  C9   C10   single  1.520  0.020  1.520
 ACC  C9   H92   single  0.970  0.020  1.090
 ACC  C9   H91   single  0.970  0.020  1.090
 ACC  C10  C13   single  1.525  0.020  1.525
 ACC  C10  H102  single  0.970  0.020  1.090
 ACC  C10  H101  single  0.970  0.020  1.090
 ACC  C13  C16   single  1.526  0.020  1.526
 ACC  C13  H132  single  0.970  0.020  1.090
 ACC  C13  H131  single  0.970  0.020  1.090
 ACC  C16  N19   single  1.484  0.020  1.484
 ACC  C16  C20   single  1.518  0.020  1.518
 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   single  1.314  0.020  1.314
 ACC  C20  O22   double  1.202  0.020  1.202
 ACC  O21  H21   single  0.850  0.020  0.980
 ACC  C23  O25   single  1.323  0.020  1.323
 ACC  C23  O26   double  1.201  0.020  1.201
 ACC  O25  H25   single  0.850  0.020  0.980
 ACC  C35  S37   single  1.822  0.020  1.822
 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  1.806  0.020  1.806
 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    122.06  3.000
 ACC  O6    C1   N2    123.76  3.000
 ACC  C3    C1   N2    114.09  3.000
 ACC  H2    N2   C4    117.68  3.000
 ACC  H2    N2   C1    118.98  3.000
 ACC  C4    N2   C1    122.94  3.000
 ACC  H3    C3   C35   109.11  3.000
 ACC  H3    C3   N7    108.26  3.000
 ACC  C35   C3   N7    112.42  3.000
 ACC  H3    C3   C1    109.18  3.000
 ACC  C35   C3   C1    108.25  3.000
 ACC  N7    C3   C1    109.58  3.000
 ACC  H4    C4   C23   107.33  3.000
 ACC  H4    C4   C5    108.38  3.000
 ACC  C23   C4   C5    111.35  3.000
 ACC  H4    C4   N2    108.55  3.000
 ACC  C23   C4   N2    110.65  3.000
 ACC  C5    C4   N2    110.45  3.000
 ACC  H51   C5   H52   108.16  3.000
 ACC  H51   C5   S41   109.89  3.000
 ACC  H52   C5   S41   109.05  3.000
 ACC  H51   C5   C4    110.98  3.000
 ACC  H52   C5   C4    109.72  3.000
 ACC  S41   C5   C4    109.00  3.000
 ACC  H7    N7   C8    118.74  3.000
 ACC  H7    N7   C3    117.23  3.000
 ACC  C8    N7   C3    123.90  3.000
 ACC  O27   C8   C9    123.00  3.000
 ACC  O27   C8   N7    123.11  3.000
 ACC  C9    C8   N7    113.88  3.000
 ACC  H91   C9   H92   105.82  3.000
 ACC  H91   C9   C10   110.45  3.000
 ACC  H92   C9   C10   109.84  3.000
 ACC  H91   C9   C8    109.51  3.000
 ACC  H92   C9   C8    107.37  3.000
 ACC  C10   C9   C8    113.53  3.000
 ACC  H101  C10  H102  106.94  3.000
 ACC  H101  C10  C13   111.16  3.000
 ACC  H102  C10  C13   109.57  3.000
 ACC  H101  C10  C9    108.65  3.000
 ACC  H102  C10  C9    110.24  3.000
 ACC  C13   C10  C9    110.22  3.000
 ACC  H131  C13  H132  106.64  3.000
 ACC  H131  C13  C16   107.27  3.000
 ACC  H132  C13  C16   109.48  3.000
 ACC  H131  C13  C10   109.19  3.000
 ACC  H132  C13  C10   110.42  3.000
 ACC  C16   C13  C10   113.55  3.000
 ACC  H16   C16  C20   108.96  3.000
 ACC  H16   C16  N19   106.28  3.000
 ACC  C20   C16  N19   107.67  3.000
 ACC  H16   C16  C13   110.25  3.000
 ACC  C20   C16  C13   112.59  3.000
 ACC  N19   C16  C13   110.86  3.000
 ACC  H191  N19  H192  106.25  3.000
 ACC  H191  N19  H193  107.10  3.000
 ACC  H192  N19  H193  106.93  3.000
 ACC  H191  N19  C16   111.13  3.000
 ACC  H192  N19  C16   112.46  3.000
 ACC  H193  N19  C16   112.58  3.000
 ACC  O22   C20  O21   125.63  3.000
 ACC  O22   C20  C16   123.44  3.000
 ACC  O21   C20  C16   110.93  3.000
 ACC  H21   O21  C20   110.82  3.000
 ACC  O26   C23  O25   124.54  3.000
 ACC  O26   C23  C4    124.31  3.000
 ACC  O25   C23  C4    111.14  3.000
 ACC  H25   O25  C23   110.45  3.000
 ACC  H351  C35  H352  108.37  3.000
 ACC  H351  C35  S37   109.54  3.000
 ACC  H352  C35  S37   109.47  3.000
 ACC  H351  C35  C3    109.95  3.000
 ACC  H352  C35  C3    109.99  3.000
 ACC  S37   C35  C3    109.49  3.000
 ACC  H37   S37  C35    96.38  3.000
 ACC  C42   S41  C5     98.95  3.000
 ACC  H421  C42  H422  109.52  3.000
 ACC  H421  C42  H423  108.76  3.000
 ACC  H422  C42  H423  108.65  3.000
 ACC  H421  C42  S41   111.21  3.000
 ACC  H422  C42  S41   111.19  3.000
 ACC  H423  C42  S41   107.42  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  CONST_07  H25   O25  C23  C4    180.00   0.0  0
 ACC  CONST_08  H21   O21  C20  C16   180.00   0.0  0
 ACC  Var_01    C10   C9   C8   N7   -169.02  30.0  3
 ACC  Var_02    C13   C10  C9   C8   -176.96  30.0  3
 ACC  Var_03    C16   C13  C10  C9   -175.91  30.0  3
 ACC  Var_04    H423  C42  S41  C5    179.76  30.0  3
 ACC  Var_05    H52   C5   S41  C42    50.62  30.0  1

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-3  H21  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
 ACC  plan-4  H25  0.020

