# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 23:55:16 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2S,2'S)-4,4'-[disulfanediylbis({(2S)-2-[(carboxyacetyl)amino]-1-oxopropane-3,1-diyl}imino)]bis(2-aminobutanoic acid) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCNC(=O)[C@@H](CSSC[C@@H](NC(=O)CC(O)=O)C(=O)NCC[C@H](N)C(O)=O)NC(=O)CC(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
 RGS  RGS  '(2S,2'S)-4,4'-[disulfanediylbis({(2S)-2-[(carboxyacetyl)amino]-1-oxopropane-3,1-diyl}imino)]bis(2-aminobutanoic acid) (non-preferred name)'  ligand  68  40  .  2022-07-22  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_RGS
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
 RGS  C1    C  C      0   0.449  -0.7022  -0.1482  -0.5881
 RGS  O1A   O  O      0  -0.563  -1.2425   0.4084   0.3740
 RGS  O1B   O  OC    -1  -0.620   0.5109  -0.5071  -0.6419
 RGS  C2    C  CH1    0  -0.196  -1.5452  -0.4456  -1.8450
 RGS  N2    N  NH2    0  -0.801  -2.9642  -0.5128  -1.5210
 RGS  C3    C  CH2    0  -0.431  -1.3409   0.6086  -2.9359
 RGS  C4    C  CH2    0  -0.313   0.1101   0.8852  -3.3151
 RGS  N4    N  NH1    0  -0.630   0.9391  -0.2878  -3.5081
 RGS  C     C  C      0   0.540   1.1006  -0.9099  -4.6767
 RGS  O     O  O      0  -0.492   0.4881  -0.6074  -5.6923
 RGS  CA    C  CH1    0  -0.197   2.2093  -1.9766  -4.7138
 RGS  N     N  NH1    0  -0.633   2.2193  -2.5676  -6.0232
 RGS  C5    C  C      0   0.562   3.3070  -3.1620  -6.5538
 RGS  O5    O  O      0  -0.503   4.3530  -3.2800  -5.9298
 RGS  C6    C  CH2    0  -0.734   3.1307  -3.6609  -7.9600
 RGS  C7    C  C      0   0.430   2.6760  -5.1444  -8.0091
 RGS  O7A   O  O      0  -0.580   2.5299  -5.7258  -6.9223
 RGS  O7B   O  OC    -1  -0.618   2.5008  -5.6072  -9.1514
 RGS  CB    C  CH2    0  -0.561   2.1413  -3.0295  -3.6078
 RGS  SG    S  S2     0  -0.029   0.7515  -4.1695  -3.9150
 RGS  SG'   S  S2     0  -0.034   0.5064  -5.0154  -2.0571
 RGS  CB'   C  CH2    0  -0.563  -0.4344  -3.6862  -1.2401
 RGS  CA'   C  CH1    0  -0.205  -0.4403  -3.8028   0.2849
 RGS  N'    N  NH1    0  -0.624  -1.2015  -4.9203   0.7606
 RGS  C5'   C  C      0   0.561  -2.5480  -4.9189   0.7754
 RGS  O5'   O  O      0  -0.512  -3.2038  -3.9254   0.4809
 RGS  C6'   C  CH2    0  -0.732  -3.1842  -6.2197   1.1724
 RGS  C7'   C  C      0   0.429  -3.5095  -7.0908  -0.0711
 RGS  O11   O  O      0  -0.582  -3.1024  -6.6737  -1.1681
 RGS  O12   O  OC    -1  -0.616  -4.1430  -8.1367   0.1590
 RGS  C'    C  C      0   0.534   0.9918  -3.8884   0.8112
 RGS  O'    O  O      0  -0.498   1.4393  -4.9435   1.2449
 RGS  N4'   N  NH1    0  -0.659   1.6812  -2.7498   0.7216
 RGS  C4'   C  CH2    0  -0.280   3.1157  -2.6964   0.9232
 RGS  C3'   C  CH2    0  -0.436   3.8753  -3.0070  -0.3612
 RGS  C2'   C  CH1    0  -0.224   5.3766  -3.1702  -0.1632
 RGS  N2'   N  NH2    0  -0.791   5.9336  -1.9559   0.4167
 RGS  C1'   C  C      0   0.401   6.0519  -3.6602  -1.4735
 RGS  O13   O  O      0  -0.614   7.0750  -3.0550  -1.8523
 RGS  O14   O  OC    -1  -0.609   5.5271  -4.6489  -2.0246
 RGS  H2    H  HCH1   0   0.208  -1.1843  -1.3902  -2.2663
 RGS  HN21  H  HNH2   0   0.332  -3.1193  -1.2443  -0.8369
 RGS  HN22  H  HNH2   0   0.335  -3.4685  -0.8096  -2.3487
 RGS  H31   H  HCH2   0   0.230  -1.8900   0.2843  -3.8253
 RGS  H32   H  HCH2   0   0.228  -1.7901   1.5540  -2.6181
 RGS  H41   H  HCH2   0   0.251   0.1367   1.4860  -4.2239
 RGS  H42   H  HCH2   0   0.248   0.5922   1.4771  -2.5377
 RGS  HN4   H  HNH1   0   0.399   1.3426  -0.6532  -2.6584
 RGS  HA    H  HCH1   0   0.304   3.1502  -1.4343  -4.5576
 RGS  HN    H  HNH1   0   0.396   1.4151  -2.4020  -6.6078
 RGS  H61   H  HCH2   0   0.250   2.4098  -3.0507  -8.5112
 RGS  H62   H  HCH2   0   0.259   4.0832  -3.5682  -8.4869
 RGS  HB1   H  HCH2   0   0.310   3.0738  -3.5905  -3.5706
 RGS  HB2   H  HCH2   0   0.259   2.0096  -2.5707  -2.6284
 RGS  HB'1  H  HCH2   0   0.294  -1.4571  -3.6846  -1.6124
 RGS  HB'2  H  HCH2   0   0.271   0.0384  -2.7465  -1.5121
 RGS  HA'   H  HCH1   0   0.290  -0.9025  -2.8834   0.6564
 RGS  HN'   H  HNH1   0   0.393  -0.6975  -5.7623   0.9903
 RGS  H6'1  H  HCH2   0   0.254  -2.5375  -6.7935   1.8426
 RGS  H6'2  H  HCH2   0   0.258  -4.1051  -6.0148   1.7224
 RGS  HN4'  H  HNH1   0   0.426   1.2367  -1.9272   0.3040
 RGS  H4'1  H  HCH2   0   0.229   3.3909  -3.4066   1.7044
 RGS  H4'2  H  HCH2   0   0.240   3.3672  -1.7036   1.2944
 RGS  H3'1  H  HCH2   0   0.203   3.6943  -2.2065  -1.0884
 RGS  H3'2  H  HCH2   0   0.239   3.4747  -3.9185  -0.8049
 RGS  H2'   H  HCH1   0   0.212   5.5204  -3.9752   0.5725
 RGS  H2'1  H  HNH2   0   0.323   5.7505  -1.1874  -0.2202
 RGS  H2'2  H  HNH2   0   0.332   6.9431  -2.0398   0.4158

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
 RGS  C1   O1A   deloc   1.236  0.020  1.236
 RGS  C1   O1B   deloc   1.266  0.020  1.266
 RGS  C1   C2    single  1.542  0.020  1.542
 RGS  C2   N2    single  1.457  0.020  1.457
 RGS  C2   C3    single  1.531  0.020  1.531
 RGS  C2   H2    single  0.970  0.020  1.090
 RGS  N2   HN21  single  0.890  0.020  1.040
 RGS  N2   HN22  single  0.890  0.020  1.040
 RGS  C3   C4    single  1.525  0.020  1.525
 RGS  C3   H31   single  0.970  0.020  1.090
 RGS  C3   H32   single  0.970  0.020  1.090
 RGS  C4   N4    single  1.449  0.020  1.449
 RGS  C4   H41   single  0.970  0.020  1.090
 RGS  C4   H42   single  0.970  0.020  1.090
 RGS  N4   C     single  1.334  0.020  1.334
 RGS  N4   HN4   single  0.860  0.020  1.020
 RGS  C    O     double  1.224  0.020  1.224
 RGS  C    CA    single  1.539  0.020  1.539
 RGS  CA   N     single  1.437  0.020  1.437
 RGS  CA   CB    single  1.529  0.020  1.529
 RGS  CA   HA    single  0.970  0.020  1.090
 RGS  N    C5    single  1.348  0.020  1.348
 RGS  N    HN    single  0.860  0.020  1.020
 RGS  C5   O5    double  1.224  0.020  1.224
 RGS  C5   C6    single  1.502  0.020  1.502
 RGS  C6   C7    single  1.552  0.020  1.552
 RGS  C6   H61   single  0.970  0.020  1.090
 RGS  C6   H62   single  0.970  0.020  1.090
 RGS  C7   O7A   deloc   1.241  0.020  1.241
 RGS  C7   O7B   deloc   1.245  0.020  1.245
 RGS  CB   SG    single  1.824  0.020  1.824
 RGS  CB   HB1   single  0.970  0.020  1.090
 RGS  CB   HB2   single  0.970  0.020  1.090
 RGS  SG   SG'   single  2.056  0.020  2.056
 RGS  SG'  CB'   single  1.822  0.020  1.822
 RGS  CB'  CA'   single  1.529  0.020  1.529
 RGS  CB'  HB'1  single  0.970  0.020  1.090
 RGS  CB'  HB'2  single  0.970  0.020  1.090
 RGS  CA'  N'    single  1.433  0.020  1.433
 RGS  CA'  C'    single  1.528  0.020  1.528
 RGS  CA'  HA'   single  0.970  0.020  1.090
 RGS  N'   C5'   single  1.347  0.020  1.347
 RGS  N'   HN'   single  0.860  0.020  1.020
 RGS  C5'  O5'   double  1.226  0.020  1.226
 RGS  C5'  C6'   single  1.502  0.020  1.502
 RGS  C6'  C7'   single  1.553  0.020  1.553
 RGS  C6'  H6'1  single  0.970  0.020  1.090
 RGS  C6'  H6'2  single  0.970  0.020  1.090
 RGS  C7'  O11   deloc   1.242  0.020  1.242
 RGS  C7'  O12   deloc   1.244  0.020  1.244
 RGS  C'   O'    double  1.225  0.020  1.225
 RGS  C'   N4'   single  1.334  0.020  1.334
 RGS  N4'  C4'   single  1.450  0.020  1.450
 RGS  N4'  HN4'  single  0.860  0.020  1.020
 RGS  C4'  C3'   single  1.524  0.020  1.524
 RGS  C4'  H4'1  single  0.970  0.020  1.090
 RGS  C4'  H4'2  single  0.970  0.020  1.090
 RGS  C3'  C2'   single  1.523  0.020  1.523
 RGS  C3'  H3'1  single  0.970  0.020  1.090
 RGS  C3'  H3'2  single  0.970  0.020  1.090
 RGS  C2'  N2'   single  1.456  0.020  1.456
 RGS  C2'  C1'   single  1.553  0.020  1.553
 RGS  C2'  H2'   single  0.970  0.020  1.090
 RGS  N2'  H2'1  single  0.890  0.020  1.040
 RGS  N2'  H2'2  single  0.890  0.020  1.040
 RGS  C1'  O13   deloc   1.248  0.020  1.248
 RGS  C1'  O14   deloc   1.248  0.020  1.248

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
 RGS  C2    C1   O1B   115.75  3.000
 RGS  C2    C1   O1A   118.84  3.000
 RGS  O1B   C1   O1A   125.42  3.000
 RGS  H2    C2   C3    106.01  3.000
 RGS  H2    C2   N2    111.50  3.000
 RGS  C3    C2   N2    108.68  3.000
 RGS  H2    C2   C1    107.43  3.000
 RGS  C3    C2   C1    112.03  3.000
 RGS  N2    C2   C1    111.10  3.000
 RGS  HN22  N2   HN21  105.30  3.000
 RGS  HN22  N2   C2    108.45  3.000
 RGS  HN21  N2   C2    109.41  3.000
 RGS  H32   C3   H31   106.63  3.000
 RGS  H32   C3   C4    107.83  3.000
 RGS  H31   C3   C4    109.21  3.000
 RGS  H32   C3   C2    109.47  3.000
 RGS  H31   C3   C2    107.95  3.000
 RGS  C4    C3   C2    115.41  3.000
 RGS  H42   C4   H41   106.54  3.000
 RGS  H42   C4   N4    106.36  3.000
 RGS  H41   C4   N4    108.73  3.000
 RGS  H42   C4   C3    110.01  3.000
 RGS  H41   C4   C3    109.30  3.000
 RGS  N4    C4   C3    115.51  3.000
 RGS  HN4   N4   C     121.37  3.000
 RGS  HN4   N4   C4    114.18  3.000
 RGS  C     N4   C4    124.30  3.000
 RGS  CA    C    O     120.78  3.000
 RGS  CA    C    N4    115.57  3.000
 RGS  O     C    N4    123.45  3.000
 RGS  HA    CA   CB    106.00  3.000
 RGS  HA    CA   N     109.09  3.000
 RGS  CB    CA   N     112.11  3.000
 RGS  HA    CA   C     105.77  3.000
 RGS  CB    CA   C     115.34  3.000
 RGS  N     CA   C     108.19  3.000
 RGS  HN    N    C5    119.20  3.000
 RGS  HN    N    CA    117.10  3.000
 RGS  C5    N    CA    123.07  3.000
 RGS  C6    C5   O5    123.06  3.000
 RGS  C6    C5   N     114.84  3.000
 RGS  O5    C5   N     122.10  3.000
 RGS  H62   C6   H61   106.52  3.000
 RGS  H62   C6   C7    108.74  3.000
 RGS  H61   C6   C7    108.92  3.000
 RGS  H62   C6   C5    108.72  3.000
 RGS  H61   C6   C5    111.33  3.000
 RGS  C7    C6   C5    112.41  3.000
 RGS  O7B   C7   O7A   127.79  3.000
 RGS  O7B   C7   C6    115.18  3.000
 RGS  O7A   C7   C6    117.03  3.000
 RGS  HB2   CB   HB1   106.84  3.000
 RGS  HB2   CB   SG    108.82  3.000
 RGS  HB1   CB   SG    109.66  3.000
 RGS  HB2   CB   CA    111.45  3.000
 RGS  HB1   CB   CA    109.97  3.000
 RGS  SG    CB   CA    110.04  3.000
 RGS  SG'   SG   CB    101.29  3.000
 RGS  CB'   SG'  SG     99.59  3.000
 RGS  HB'2  CB'  HB'1  108.79  3.000
 RGS  HB'2  CB'  CA'   108.49  3.000
 RGS  HB'1  CB'  CA'   109.73  3.000
 RGS  HB'2  CB'  SG'   107.10  3.000
 RGS  HB'1  CB'  SG'   109.44  3.000
 RGS  CA'   CB'  SG'   113.17  3.000
 RGS  HA'   CA'  C'    109.03  3.000
 RGS  HA'   CA'  N'    108.55  3.000
 RGS  C'    CA'  N'    109.86  3.000
 RGS  HA'   CA'  CB'   106.03  3.000
 RGS  C'    CA'  CB'   110.12  3.000
 RGS  N'    CA'  CB'   113.11  3.000
 RGS  HN'   N'   C5'   119.90  3.000
 RGS  HN'   N'   CA'   117.48  3.000
 RGS  C5'   N'   CA'   122.27  3.000
 RGS  C6'   C5'  O5'   122.60  3.000
 RGS  C6'   C5'  N'    115.19  3.000
 RGS  O5'   C5'  N'    122.21  3.000
 RGS  H6'2  C6'  H6'1  106.76  3.000
 RGS  H6'2  C6'  C7'   109.39  3.000
 RGS  H6'1  C6'  C7'   108.68  3.000
 RGS  H6'2  C6'  C5'   109.14  3.000
 RGS  H6'1  C6'  C5'   111.47  3.000
 RGS  C7'   C6'  C5'   111.29  3.000
 RGS  O12   C7'  O11   127.76  3.000
 RGS  O12   C7'  C6'   115.48  3.000
 RGS  O11   C7'  C6'   116.76  3.000
 RGS  N4'   C'   O'    124.75  3.000
 RGS  N4'   C'   CA'   114.42  3.000
 RGS  O'    C'   CA'   120.82  3.000
 RGS  HN4'  N4'  C4'   117.18  3.000
 RGS  HN4'  N4'  C'    119.25  3.000
 RGS  C4'   N4'  C'    122.24  3.000
 RGS  H4'2  C4'  H4'1  106.92  3.000
 RGS  H4'2  C4'  C3'   110.97  3.000
 RGS  H4'1  C4'  C3'   110.18  3.000
 RGS  H4'2  C4'  N4'   108.03  3.000
 RGS  H4'1  C4'  N4'   108.98  3.000
 RGS  C3'   C4'  N4'   111.62  3.000
 RGS  H3'2  C3'  H3'1  106.25  3.000
 RGS  H3'2  C3'  C2'   109.00  3.000
 RGS  H3'1  C3'  C2'   109.09  3.000
 RGS  H3'2  C3'  C4'   109.29  3.000
 RGS  H3'1  C3'  C4'   109.14  3.000
 RGS  C2'   C3'  C4'   113.80  3.000
 RGS  H2'   C2'  C1'   106.05  3.000
 RGS  H2'   C2'  N2'   107.09  3.000
 RGS  C1'   C2'  N2'   115.63  3.000
 RGS  H2'   C2'  C3'   107.11  3.000
 RGS  C1'   C2'  C3'   110.65  3.000
 RGS  N2'   C2'  C3'   109.84  3.000
 RGS  H2'2  N2'  H2'1  104.01  3.000
 RGS  H2'2  N2'  C2'   108.17  3.000
 RGS  H2'1  N2'  C2'   108.21  3.000
 RGS  O14   C1'  O13   126.53  3.000
 RGS  O14   C1'  C2'   116.08  3.000
 RGS  O13   C1'  C2'   117.36  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
 RGS  CONST_01  O     C    N4   C4      0.00   0.0  0
 RGS  CONST_02  CA    C    N4   C4    180.00   0.0  0
 RGS  CONST_03  O5    C5   N    CA      0.00   0.0  0
 RGS  CONST_04  C6    C5   N    CA    180.00   0.0  0
 RGS  CONST_05  O5'   C5'  N'   CA'     0.00   0.0  0
 RGS  CONST_06  C6'   C5'  N'   CA'   180.00   0.0  0
 RGS  CONST_07  C4'   N4'  C'   CA'   180.00   0.0  0
 RGS  CONST_08  C4'   N4'  C'   O'      0.00   0.0  0
 RGS  CONST_09  HN4   N4   C    O     180.00   0.0  0
 RGS  CONST_10  HN    N    C5   O5    180.00   0.0  0
 RGS  CONST_11  HN4'  N4'  C'   CA'     0.00   0.0  0
 RGS  CONST_12  HN'   N'   C5'  O5'   180.00   0.0  0
 RGS  Var_01    N4    C4   C3   C2     45.56  30.0  3
 RGS  Var_02    C     N4   C4   C3     90.44  30.0  3
 RGS  Var_03    C7    C6   C5   N     -92.55  30.0  3
 RGS  Var_04    O7A   C7   C6   C5     -0.67  30.0  3
 RGS  Var_05    CA'   CB'  SG'  SG   -163.08  30.0  3
 RGS  Var_06    C7'   C6'  C5'  N'    -93.10  30.0  3
 RGS  Var_07    O11   C7'  C6'  C5'     6.48  30.0  3
 RGS  Var_08    C3'   C4'  N4'  C'     85.89  30.0  3
 RGS  Var_09    C2'   C3'  C4'  N4'  -171.34  30.0  3
 RGS  Var_10    HB1   CB   SG   SG'    77.07  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
 RGS  chir_01  C2   C1   N2   C3   negativ
 RGS  chir_02  CA   C    N    CB   positiv
 RGS  chir_03  CA'  N'   CB'  C'   positiv
 RGS  chir_04  C2'  N2'  C3'  C1'  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
 RGS  plan-1  C4    0.020
 RGS  plan-1  N4    0.020
 RGS  plan-1  C     0.020
 RGS  plan-1  O     0.020
 RGS  plan-1  CA    0.020
 RGS  plan-1  HN4   0.020
 RGS  plan-2  C6    0.020
 RGS  plan-2  C7    0.020
 RGS  plan-2  O7A   0.020
 RGS  plan-2  O7B   0.020
 RGS  plan-3  C6'   0.020
 RGS  plan-3  C7'   0.020
 RGS  plan-3  O11   0.020
 RGS  plan-3  O12   0.020
 RGS  plan-4  C2'   0.020
 RGS  plan-4  C1'   0.020
 RGS  plan-4  O13   0.020
 RGS  plan-4  O14   0.020
 RGS  plan-5  CA    0.020
 RGS  plan-5  N     0.020
 RGS  plan-5  C5    0.020
 RGS  plan-5  O5    0.020
 RGS  plan-5  C6    0.020
 RGS  plan-5  HN    0.020
 RGS  plan-6  CA'   0.020
 RGS  plan-6  N'    0.020
 RGS  plan-6  C5'   0.020
 RGS  plan-6  O5'   0.020
 RGS  plan-6  C6'   0.020
 RGS  plan-6  HN'   0.020
 RGS  plan-7  CA'   0.020
 RGS  plan-7  C'    0.020
 RGS  plan-7  O'    0.020
 RGS  plan-7  N4'   0.020
 RGS  plan-7  C4'   0.020
 RGS  plan-7  HN4'  0.020
 RGS  plan-8  C1    0.020
 RGS  plan-8  O1A   0.020
 RGS  plan-8  O1B   0.020
 RGS  plan-8  C2    0.020

