# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:01:26 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)NCC(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
 HCG  HCG  N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinylglycine  ligand  38  21  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HCG
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
 HCG  C1    C  C      0   0.384  -5.4918  -3.7141  -8.6074
 HCG  C2    C  CH1    0  -0.224  -5.2802  -4.5287  -7.3078
 HCG  C3    C  CH2    0  -0.404  -4.7789  -3.6015  -6.1949
 HCG  C4    C  CH2    0  -0.427  -3.3877  -3.0270  -6.4402
 HCG  C7    C  CH2    0  -0.580  -2.9492  -2.1315  -5.2922
 HCG  C10   C  C      0   0.566  -1.5428  -1.5872  -5.4340
 HCG  N11   N  NH1    0  -0.634  -1.2353  -0.6065  -4.5656
 HCG  C12   C  CH1    0  -0.183   0.0746  -0.0311  -4.4613
 HCG  C13   C  C      0   0.539   0.2565   0.5143  -3.0442
 HCG  N14   N  NH2    0  -0.797  -4.4072  -5.6891  -7.4331
 HCG  O15   O  O      0  -0.502  -0.7385  -2.0154  -6.2501
 HCG  C16   C  CH2    0  -0.565   0.3205   1.0671  -5.5027
 HCG  S17   S  S2     0  -0.303  -0.7471   2.5197  -5.2916
 HCG  O18   O  O      0  -0.489  -0.6772   0.5819  -2.2572
 HCG  O19   O  OC    -1  -0.623  -6.4114  -2.8693  -8.5790
 HCG  O20   O  O      0  -0.611  -4.7261  -3.9409  -9.5660
 HCG  N29   N  NH1    0  -0.610   1.5002   0.9001  -2.7507
 HCG  C30   C  CH2    0  -0.443   1.8243   1.6162  -1.5444
 HCG  C31   C  C      0   0.422   1.4445   3.1138  -1.5407
 HCG  O42   O  O      0  -0.611   1.6794   3.6981  -0.4679
 HCG  O43   O  OC    -1  -0.582   0.9657   3.6106  -2.5777
 HCG  H2    H  HCH1   0   0.219  -6.2627  -4.8940  -6.9889
 HCG  H3C1  H  HCH2   0   0.207  -4.7713  -4.1590  -5.2523
 HCG  H3C2  H  HCH2   0   0.211  -5.4970  -2.7873  -6.0700
 HCG  H4C1  H  HCH2   0   0.218  -2.6686  -3.8401  -6.5564
 HCG  H4C2  H  HCH2   0   0.223  -3.3740  -2.4583  -7.3739
 HCG  H7C1  H  HCH2   0   0.256  -3.6486  -1.2987  -5.1711
 HCG  H7C2  H  HCH2   0   0.265  -2.9903  -2.6897  -4.3499
 HCG  H11   H  HNH1   0   0.396  -1.9270  -0.2881  -3.9045
 HCG  H12   H  HCH1   0   0.292   0.8234  -0.8123  -4.6308
 HCG  H141  H  HNH2   0   0.327  -3.6221  -5.4238  -8.0168
 HCG  H142  H  HNH2   0   0.335  -4.8870  -6.3935  -7.9805
 HCG  H161  H  HCH2   0   0.274   1.3647   1.3802  -5.5009
 HCG  H162  H  HCH2   0   0.295   0.1134   0.6681  -6.4948
 HCG  HS    H  HSH1   0   0.246  -0.1131   3.0206  -4.2104
 HCG  H29   H  HNH1   0   0.401   2.2055   0.8500  -3.4672
 HCG  H30   H  HCH2   0   0.261   2.9009   1.5298  -1.3882
 HCG  HC1   H  HCH2   0   0.249   1.3509   1.1292  -0.6904

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
 HCG  C1   C2    single  1.548  0.020  1.548
 HCG  C1   O19   deloc   1.249  0.020  1.249
 HCG  C1   O20   deloc   1.248  0.020  1.248
 HCG  C2   C3    single  1.533  0.020  1.533
 HCG  C2   N14   single  1.458  0.020  1.458
 HCG  C2   H2    single  0.970  0.020  1.090
 HCG  C3   C4    single  1.525  0.020  1.525
 HCG  C3   H3C1  single  0.970  0.020  1.090
 HCG  C3   H3C2  single  0.970  0.020  1.090
 HCG  C4   C7    single  1.521  0.020  1.521
 HCG  C4   H4C1  single  0.970  0.020  1.090
 HCG  C4   H4C2  single  0.970  0.020  1.090
 HCG  C7   C10   single  1.515  0.020  1.515
 HCG  C7   H7C1  single  0.970  0.020  1.090
 HCG  C7   H7C2  single  0.970  0.020  1.090
 HCG  C10  N11   single  1.346  0.020  1.346
 HCG  C10  O15   double  1.223  0.020  1.223
 HCG  N11  C12   single  1.434  0.020  1.434
 HCG  N11  H11   single  0.860  0.020  1.020
 HCG  C12  C13   single  1.529  0.020  1.529
 HCG  C12  C16   single  1.533  0.020  1.533
 HCG  C12  H12   single  0.970  0.020  1.090
 HCG  C13  O18   double  1.223  0.020  1.223
 HCG  C13  N29   single  1.335  0.020  1.335
 HCG  N14  H141  single  0.890  0.020  1.040
 HCG  N14  H142  single  0.890  0.020  1.040
 HCG  C16  S17   single  1.815  0.020  1.815
 HCG  C16  H161  single  0.970  0.020  1.090
 HCG  C16  H162  single  0.970  0.020  1.090
 HCG  S17  HS    single  1.200  0.020  1.300
 HCG  N29  C30   single  1.440  0.020  1.440
 HCG  N29  H29   single  0.860  0.020  1.020
 HCG  C30  C31   single  1.545  0.020  1.545
 HCG  C30  H30   single  0.970  0.020  1.090
 HCG  C31  O42   deloc   1.244  0.020  1.244
 HCG  C31  O43   deloc   1.246  0.020  1.246
 HCG  HC1  C30   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
 HCG  O20   C1   O19   126.32  3.000
 HCG  O20   C1   C2    117.73  3.000
 HCG  O19   C1   C2    115.94  3.000
 HCG  H2    C2   N14   107.25  3.000
 HCG  H2    C2   C3    106.48  3.000
 HCG  N14   C2   C3    110.38  3.000
 HCG  H2    C2   C1    107.29  3.000
 HCG  N14   C2   C1    115.38  3.000
 HCG  C3    C2   C1    109.63  3.000
 HCG  H3C2  C3   H3C1  106.59  3.000
 HCG  H3C2  C3   C4    109.70  3.000
 HCG  H3C1  C3   C4    108.90  3.000
 HCG  H3C2  C3   C2    108.59  3.000
 HCG  H3C1  C3   C2    108.62  3.000
 HCG  C4    C3   C2    114.17  3.000
 HCG  H4C2  C4   H4C1  106.76  3.000
 HCG  H4C2  C4   C7    109.56  3.000
 HCG  H4C1  C4   C7    109.21  3.000
 HCG  H4C2  C4   C3    110.16  3.000
 HCG  H4C1  C4   C3    109.72  3.000
 HCG  C7    C4   C3    111.31  3.000
 HCG  H7C2  C7   H7C1  105.58  3.000
 HCG  H7C2  C7   C10   107.35  3.000
 HCG  H7C1  C7   C10   109.29  3.000
 HCG  H7C2  C7   C4    109.78  3.000
 HCG  H7C1  C7   C4    110.33  3.000
 HCG  C10   C7   C4    114.12  3.000
 HCG  O15   C10  N11   122.38  3.000
 HCG  O15   C10  C7    123.17  3.000
 HCG  N11   C10  C7    114.43  3.000
 HCG  H11   N11  C12   116.87  3.000
 HCG  H11   N11  C10   119.77  3.000
 HCG  C12   N11  C10   123.22  3.000
 HCG  H12   C12  C16   107.22  3.000
 HCG  H12   C12  C13   108.44  3.000
 HCG  C16   C12  C13   110.78  3.000
 HCG  H12   C12  N11   109.08  3.000
 HCG  C16   C12  N11   112.61  3.000
 HCG  C13   C12  N11   108.60  3.000
 HCG  N29   C13  O18   123.63  3.000
 HCG  N29   C13  C12   114.69  3.000
 HCG  O18   C13  C12   121.68  3.000
 HCG  H142  N14  H141  103.75  3.000
 HCG  H142  N14  C2    108.45  3.000
 HCG  H141  N14  C2    107.76  3.000
 HCG  H162  C16  H161  106.79  3.000
 HCG  H162  C16  S17   106.70  3.000
 HCG  H161  C16  S17   109.48  3.000
 HCG  H162  C16  C12   109.01  3.000
 HCG  H161  C16  C12   110.99  3.000
 HCG  S17   C16  C12   113.57  3.000
 HCG  HS    S17  C16    96.53  3.000
 HCG  H29   N29  C30   117.60  3.000
 HCG  H29   N29  C13   118.82  3.000
 HCG  C30   N29  C13   122.53  3.000
 HCG  HC1   C30  H30   106.31  3.000
 HCG  HC1   C30  C31   108.91  3.000
 HCG  H30   C30  C31   108.60  3.000
 HCG  HC1   C30  N29   109.64  3.000
 HCG  H30   C30  N29   107.61  3.000
 HCG  C31   C30  N29   115.38  3.000
 HCG  O43   C31  O42   127.10  3.000
 HCG  O43   C31  C30   118.63  3.000
 HCG  O42   C31  C30   114.26  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
 HCG  CONST_01  C12  N11  C10  C7    180.00   0.0  0
 HCG  CONST_02  O15  C10  N11  C12     0.00   0.0  0
 HCG  CONST_03  C30  N29  C13  C12   180.00   0.0  0
 HCG  CONST_04  C30  N29  C13  O18     0.00   0.0  0
 HCG  CONST_05  H11  N11  C10  C7      0.00   0.0  0
 HCG  CONST_06  H29  N29  C13  C12     0.00   0.0  0
 HCG  Var_01    C7   C4   C3   C2   -179.36  30.0  3
 HCG  Var_02    C10  C7   C4   C3    176.78  30.0  3
 HCG  Var_03    N11  C10  C7   C4    168.19  30.0  3
 HCG  Var_04    C31  C30  N29  C13   -76.42  30.0  3
 HCG  Var_05    O42  C31  C30  N29   176.97  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
 HCG  chir_01  C2   C1   C3   N14  positiv
 HCG  chir_02  C12  N11  C13  C16  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
 HCG  plan-1  C7   0.020
 HCG  plan-1  C10  0.020
 HCG  plan-1  N11  0.020
 HCG  plan-1  C12  0.020
 HCG  plan-1  O15  0.020
 HCG  plan-1  H11  0.020
 HCG  plan-2  C12  0.020
 HCG  plan-2  C13  0.020
 HCG  plan-2  O18  0.020
 HCG  plan-2  N29  0.020
 HCG  plan-2  C30  0.020
 HCG  plan-2  H29  0.020
 HCG  plan-3  C1   0.020
 HCG  plan-3  C2   0.020
 HCG  plan-3  O19  0.020
 HCG  plan-3  O20  0.020
 HCG  plan-4  C30  0.020
 HCG  plan-4  C31  0.020
 HCG  plan-4  O42  0.020
 HCG  plan-4  O43  0.020

