# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 01:42:23 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
#
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
 1G5  1G5  N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide  peptide  80  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1G5
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
 1G5  C1   C  CR16  0  -0.333   6.7799   3.5274  -1.2623
 1G5  C6   C  CR16  0  -0.250   5.4170   3.5695  -1.4973
 1G5  C5   C  CR16  0  -0.300   4.6118   2.5132  -1.1016
 1G5  C4   C  CR6   0  -0.076   5.1830   1.4107  -0.4729
 1G5  C3   C  CR6   0  -0.027   6.5539   1.3407  -0.2216
 1G5  C2   C  CR6   0   0.329   7.3446   2.4231  -0.6306
 1G5  C7   C  CH3   0  -0.784   7.1986   0.1764   0.4775
 1G5  C9   C  C     0   0.479   4.2758   0.2655  -0.1421
 1G5  O8   O  OH1   0  -0.627   8.6783   2.4556  -0.4320
 1G5  O32  O  O     0  -0.477   4.3469  -0.8092  -0.7185
 1G5  N10  N  NH1   0  -0.614   3.3726   0.5266   0.8166
 1G5  C11  C  CH1   0  -0.201   2.2884  -0.3731   1.0981
 1G5  C15  C  C     0   0.579   1.2816  -0.3520  -0.0540
 1G5  O16  O  O     0  -0.466   1.2437   0.5560  -0.8660
 1G5  C12  C  CH1   0  -0.266   1.5962  -0.0343   2.4320
 1G5  C13  C  CH3   0  -0.649   2.5764  -0.1536   3.5945
 1G5  C14  C  CH3   0  -0.681   0.9030   1.3250   2.4252
 1G5  N17  N  NH1   0  -0.620   0.4517  -1.4113  -0.0795
 1G5  C18  C  CH1   0  -0.263  -0.7465  -1.4339  -0.8713
 1G5  C19  C  C     0   0.581  -1.9281  -0.8858  -0.0571
 1G5  O33  O  O     0  -0.463  -1.8427  -0.6790   1.1384
 1G5  C40  C  CH2   0  -0.157  -1.0530  -2.8404  -1.3658
 1G5  O41  O  OH1   0  -0.664  -1.4204  -3.6220  -0.2548
 1G5  O38  O  OS    0  -0.689  -6.2468  -3.9311  -1.7700
 1G5  S36  S  S     0   1.193  -6.4451  -3.6475  -0.3470
 1G5  O37  O  OS    0  -0.690  -7.7648  -3.1728   0.0735
 1G5  C39  C  CH3   0  -0.783  -6.0460  -5.1086   0.5841
 1G5  C23  C  CH2   0  -0.435  -5.4369  -1.1215  -0.5371
 1G5  C21  C  CH1   0  -0.079  -4.2812  -0.1640  -0.2510
 1G5  C22  C  CH2   0  -0.522  -4.5474   1.2407  -0.8144
 1G5  C24  C  CR6   0   0.130  -3.3804   2.1451  -0.5422
 1G5  C25  C  CR16  0  -0.283  -3.2280   2.7501   0.7022
 1G5  C26  C  CR16  0  -0.284  -2.0832   3.4672   1.0101
 1G5  C27  C  CR6   0   0.056  -1.0523   3.6069   0.0841
 1G5  C30  C  CH2   0  -0.319   0.2007   4.3549   0.4610
 1G5  N31  N  NH2   0  -0.822   1.3536   3.9021  -0.2983
 1G5  C28  C  CR16  0  -0.259  -1.2142   3.0250  -1.1685
 1G5  C29  C  CR16  0  -0.296  -2.3629   2.3089  -1.4757
 1G5  N20  N  NH1   0  -0.638  -3.0474  -0.7003  -0.7794
 1G5  H5   H  HCR6  0   0.266   7.4179   4.3467  -1.5694
 1G5  H6   H  HCR6  0   0.262   4.9837   4.4275  -1.9940
 1G5  H7   H  HCR6  0   0.258   3.5498   2.5299  -1.3106
 1G5  H1   H  HCH3  0   0.262   7.8526  -0.3855  -0.1939
 1G5  H2   H  HCH3  0   0.255   7.8019   0.5031   1.3278
 1G5  H3   H  HCH3  0   0.269   6.4711  -0.5280   0.8710
 1G5  H4   H  HOH1  0   0.483   9.0025   1.6277  -0.0618
 1G5  H8   H  HNH1  0   0.401   3.3601   1.4494   1.2206
 1G5  H9   H  HCH1  0   0.286   2.6915  -1.3872   1.1840
 1G5  H10  H  HCH1  0   0.252   0.8244  -0.7971   2.5660
 1G5  H11  H  HCH3  0   0.237   2.0487  -0.0515   4.5432
 1G5  H12  H  HCH3  0   0.232   3.0785  -1.1223   3.5965
 1G5  H13  H  HCH3  0   0.223   3.3444   0.6208   3.5625
 1G5  H14  H  HCH3  0   0.267   0.1491   1.4079   1.6428
 1G5  H15  H  HCH3  0   0.241   0.3981   1.4828   3.3789
 1G5  H16  H  HCH3  0   0.207   1.6089   2.1509   2.3074
 1G5  H17  H  HNH1  0   0.400   0.5058  -2.0712   0.6816
 1G5  H18  H  HCH1  0   0.298  -0.5892  -0.7988  -1.7455
 1G5  H19  H  HCH2  0   0.215  -1.8512  -2.7936  -2.1149
 1G5  H20  H  HCH2  0   0.235  -0.1630  -3.2323  -1.8706
 1G5  H21  H  HOH1  0   0.465  -1.5574  -4.5274  -0.5486
 1G5  H28  H  HCH3  0   0.289  -5.0391  -5.4383   0.3380
 1G5  H29  H  HCH3  0   0.295  -6.1285  -4.8961   1.6474
 1G5  H30  H  HCH3  0   0.312  -6.7659  -5.8758   0.3015
 1G5  H26  H  HCH2  0   0.303  -5.2939  -2.3524   1.2487
 1G5  H27  H  HCH2  0   0.290  -4.2385  -2.8827  -0.0730
 1G5  H24  H  HCH2  0   0.255  -5.5288  -1.2662  -1.6168
 1G5  H25  H  HCH2  0   0.266  -6.3680  -0.6702  -0.1910
 1G5  H23  H  HCH1  0   0.267  -4.1526  -0.0778   0.8288
 1G5  H31  H  HCH2  0   0.248  -4.7427   1.1713  -1.8885
 1G5  H32  H  HCH2  0   0.256  -5.4572   1.6297  -0.3507
 1G5  H33  H  HCR6  0   0.238  -4.0042   2.6367   1.4506
 1G5  H34  H  HCR6  0   0.237  -1.9824   3.9092   1.9954
 1G5  H35  H  HCH2  0   0.239   0.0607   5.4226   0.2607
 1G5  H36  H  HCH2  0   0.210   0.3287   4.2724   1.5489
 1G5  H37  H  HNH2  0   0.351   2.1900   4.3410   0.0642
 1G5  H38  H  HNH2  0   0.351   1.4663   2.9020  -0.1811
 1G5  H40  H  HCR6  0   0.235  -0.4260   3.1095  -1.9046
 1G5  H41  H  HCR6  0   0.235  -2.4564   1.8544  -2.4554
 1G5  H22  H  HNH1  0   0.395  -2.9960  -0.8216  -1.7801
 1G5  C35  C  CH2   0  -0.616  -5.2149  -2.4544   0.1649

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
 1G5  C35  C23  single    1.523  0.020  1.523
 1G5  C35  S36  single    1.789  0.020  1.789
 1G5  C23  C21  single    1.528  0.020  1.528
 1G5  O37  S36  double    1.464  0.020  1.464
 1G5  C22  C21  single    1.537  0.020  1.537
 1G5  C22  C24  single    1.501  0.020  1.501
 1G5  S36  C39  single    1.778  0.020  1.778
 1G5  S36  O38  double    1.464  0.020  1.464
 1G5  C25  C24  aromatic  1.392  0.020  1.392
 1G5  C25  C26  aromatic  1.385  0.020  1.385
 1G5  C21  N20  single    1.445  0.020  1.445
 1G5  C24  C29  aromatic  1.390  0.020  1.390
 1G5  C26  C27  aromatic  1.393  0.020  1.393
 1G5  C29  C28  aromatic  1.388  0.020  1.388
 1G5  N20  C19  single    1.345  0.020  1.345
 1G5  C27  C28  aromatic  1.391  0.020  1.391
 1G5  C27  C30  single    1.507  0.020  1.507
 1G5  N31  C30  single    1.453  0.020  1.453
 1G5  C19  O33  double    1.216  0.020  1.216
 1G5  C19  C18  single    1.536  0.020  1.536
 1G5  C18  C40  single    1.522  0.020  1.522
 1G5  C18  N17  single    1.436  0.020  1.436
 1G5  C40  O41  single    1.407  0.020  1.407
 1G5  N17  C15  single    1.346  0.020  1.346
 1G5  C14  C12  single    1.526  0.020  1.526
 1G5  C15  O16  double    1.219  0.020  1.219
 1G5  C15  C11  single    1.530  0.020  1.530
 1G5  C12  C11  single    1.541  0.020  1.541
 1G5  C12  C13  single    1.525  0.020  1.525
 1G5  C11  N10  single    1.437  0.020  1.437
 1G5  N10  C9   single    1.343  0.020  1.343
 1G5  O32  C9   double    1.222  0.020  1.222
 1G5  C9   C4   single    1.498  0.020  1.498
 1G5  C5   C4   aromatic  1.392  0.020  1.392
 1G5  C5   C6   aromatic  1.386  0.020  1.386
 1G5  C4   C3   aromatic  1.396  0.020  1.396
 1G5  C6   C1   aromatic  1.384  0.020  1.384
 1G5  C3   C7   single    1.503  0.020  1.503
 1G5  C3   C2   aromatic  1.401  0.020  1.401
 1G5  C1   C2   aromatic  1.392  0.020  1.392
 1G5  C2   O8   single    1.349  0.020  1.349
 1G5  C7   H1   single    0.970  0.020  1.090
 1G5  C7   H2   single    0.970  0.020  1.090
 1G5  C7   H3   single    0.970  0.020  1.090
 1G5  O8   H4   single    0.850  0.020  0.980
 1G5  C1   H5   single    0.930  0.020  1.080
 1G5  C6   H6   single    0.930  0.020  1.080
 1G5  C5   H7   single    0.930  0.020  1.080
 1G5  N10  H8   single    0.860  0.020  1.020
 1G5  C11  H9   single    0.970  0.020  1.090
 1G5  C12  H10  single    0.970  0.020  1.090
 1G5  C13  H11  single    0.970  0.020  1.090
 1G5  C13  H12  single    0.970  0.020  1.090
 1G5  C13  H13  single    0.970  0.020  1.090
 1G5  C14  H14  single    0.970  0.020  1.090
 1G5  C14  H15  single    0.970  0.020  1.090
 1G5  C14  H16  single    0.970  0.020  1.090
 1G5  N17  H17  single    0.890  0.020  1.040
 1G5  C18  H18  single    0.970  0.020  1.090
 1G5  C40  H19  single    0.970  0.020  1.090
 1G5  C40  H20  single    0.970  0.020  1.090
 1G5  O41  H21  single    0.850  0.020  0.980
 1G5  N20  H22  single    0.860  0.020  1.020
 1G5  C21  H23  single    0.970  0.020  1.090
 1G5  C23  H24  single    0.970  0.020  1.090
 1G5  C23  H25  single    0.970  0.020  1.090
 1G5  C35  H26  single    0.970  0.020  1.090
 1G5  C35  H27  single    0.970  0.020  1.090
 1G5  C39  H28  single    0.970  0.020  1.090
 1G5  C39  H29  single    0.970  0.020  1.090
 1G5  C39  H30  single    0.970  0.020  1.090
 1G5  C22  H31  single    0.970  0.020  1.090
 1G5  C22  H32  single    0.970  0.020  1.090
 1G5  C25  H33  single    0.930  0.020  1.080
 1G5  C26  H34  single    0.930  0.020  1.080
 1G5  C30  H35  single    0.970  0.020  1.090
 1G5  C30  H36  single    0.970  0.020  1.090
 1G5  N31  H37  single    0.890  0.020  1.040
 1G5  N31  H38  single    0.890  0.020  1.040
 1G5  C28  H40  single    0.930  0.020  1.080
 1G5  C29  H41  single    0.930  0.020  1.080

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
 1G5  H5   C1   C2   119.33  3.000
 1G5  H5   C1   C6   120.61  3.000
 1G5  C2   C1   C6   120.06  3.000
 1G5  H6   C6   C5   120.19  3.000
 1G5  H6   C6   C1   119.77  3.000
 1G5  C5   C6   C1   120.04  3.000
 1G5  H7   C5   C4   120.13  3.000
 1G5  H7   C5   C6   120.21  3.000
 1G5  C4   C5   C6   119.63  3.000
 1G5  C9   C4   C3   121.12  3.000
 1G5  C3   C4   C5   121.61  3.000
 1G5  C9   C4   C5   117.18  3.000
 1G5  C7   C3   C2   119.47  3.000
 1G5  C2   C3   C4   117.58  3.000
 1G5  C7   C3   C4   122.94  3.000
 1G5  O8   C2   C3   122.25  3.000
 1G5  O8   C2   C1   116.67  3.000
 1G5  C3   C2   C1   121.08  3.000
 1G5  H3   C7   H2   106.36  3.000
 1G5  H3   C7   H1   106.85  3.000
 1G5  H2   C7   H1   107.54  3.000
 1G5  H3   C7   C3   112.55  3.000
 1G5  H2   C7   C3   111.54  3.000
 1G5  H1   C7   C3   111.66  3.000
 1G5  N10  C9   O32  123.17  3.000
 1G5  O32  C9   C4   122.21  3.000
 1G5  N10  C9   C4   114.61  3.000
 1G5  H4   O8   C2   111.63  3.000
 1G5  H8   N10  C11  119.05  3.000
 1G5  H8   N10  C9   118.22  3.000
 1G5  C11  N10  C9   121.71  3.000
 1G5  H9   C11  C12  107.53  3.000
 1G5  H9   C11  C15  108.31  3.000
 1G5  C12  C11  C15  110.68  3.000
 1G5  H9   C11  N10  108.52  3.000
 1G5  C12  C11  N10  111.78  3.000
 1G5  C15  C11  N10  109.90  3.000
 1G5  N17  C15  O16  123.69  3.000
 1G5  O16  C15  C11  122.16  3.000
 1G5  N17  C15  C11  114.15  3.000
 1G5  H10  C12  C14  107.54  3.000
 1G5  H10  C12  C13  107.80  3.000
 1G5  C14  C12  C13  111.41  3.000
 1G5  H10  C12  C11  105.65  3.000
 1G5  C13  C12  C11  110.73  3.000
 1G5  C14  C12  C11  113.34  3.000
 1G5  H13  C13  H12  107.84  3.000
 1G5  H13  C13  H11  107.44  3.000
 1G5  H12  C13  H11  107.71  3.000
 1G5  H13  C13  C12  111.99  3.000
 1G5  H12  C13  C12  111.51  3.000
 1G5  H11  C13  C12  110.17  3.000
 1G5  H16  C14  H15  106.49  3.000
 1G5  H16  C14  H14  108.18  3.000
 1G5  H15  C14  H14  107.25  3.000
 1G5  H16  C14  C12  112.36  3.000
 1G5  H15  C14  C12  109.60  3.000
 1G5  H14  C14  C12  112.66  3.000
 1G5  H17  N17  C18  116.76  3.000
 1G5  H17  N17  C15  117.87  3.000
 1G5  C18  N17  C15  122.49  3.000
 1G5  H18  C18  C40  107.84  3.000
 1G5  H18  C18  C19  109.12  3.000
 1G5  C40  C18  C19  110.31  3.000
 1G5  H18  C18  N17  108.18  3.000
 1G5  C40  C18  N17  111.20  3.000
 1G5  C19  C18  N17  110.11  3.000
 1G5  N20  C19  O33  124.25  3.000
 1G5  O33  C19  C18  121.85  3.000
 1G5  N20  C19  C18  113.87  3.000
 1G5  H20  C40  H19  106.98  3.000
 1G5  H20  C40  O41  112.16  3.000
 1G5  H19  C40  O41  111.92  3.000
 1G5  H20  C40  C18  108.46  3.000
 1G5  H19  C40  C18  109.23  3.000
 1G5  O41  C40  C18  108.02  3.000
 1G5  H21  O41  C40  108.60  3.000
 1G5  C35  S36  C39  104.12  3.000
 1G5  C39  S36  O37  108.56  3.000
 1G5  C35  S36  O37  108.75  3.000
 1G5  C39  S36  O38  108.62  3.000
 1G5  O37  S36  O38  117.64  3.000
 1G5  C35  S36  O38  108.31  3.000
 1G5  H30  C39  H29  109.95  3.000
 1G5  H30  C39  H28  109.85  3.000
 1G5  H29  C39  H28  110.52  3.000
 1G5  H30  C39  S36  107.13  3.000
 1G5  H29  C39  S36  109.54  3.000
 1G5  H28  C39  S36  109.78  3.000
 1G5  H25  C23  H24  107.24  3.000
 1G5  H25  C23  C21  109.08  3.000
 1G5  H24  C23  C21  109.36  3.000
 1G5  H25  C23  C35  109.89  3.000
 1G5  H24  C23  C35  110.59  3.000
 1G5  C21  C23  C35  110.61  3.000
 1G5  H23  C21  N20  106.89  3.000
 1G5  H23  C21  C22  108.12  3.000
 1G5  N20  C21  C22  110.67  3.000
 1G5  H23  C21  C23  108.91  3.000
 1G5  N20  C21  C23  110.17  3.000
 1G5  C22  C21  C23  111.91  3.000
 1G5  H32  C22  H31  106.90  3.000
 1G5  H32  C22  C24  110.85  3.000
 1G5  H31  C22  C24  110.79  3.000
 1G5  H32  C22  C21  108.30  3.000
 1G5  H31  C22  C21  109.44  3.000
 1G5  C24  C22  C21  110.46  3.000
 1G5  C29  C24  C25  117.96  3.000
 1G5  C29  C24  C22  121.20  3.000
 1G5  C25  C24  C22  120.59  3.000
 1G5  H33  C25  C26  119.49  3.000
 1G5  H33  C25  C24  119.55  3.000
 1G5  C26  C25  C24  120.94  3.000
 1G5  H34  C26  C27  119.63  3.000
 1G5  H34  C26  C25  119.32  3.000
 1G5  C27  C26  C25  121.05  3.000
 1G5  C28  C27  C30  121.98  3.000
 1G5  C30  C27  C26  119.93  3.000
 1G5  C28  C27  C26  118.08  3.000
 1G5  H36  C30  H35  105.61  3.000
 1G5  H36  C30  N31  113.68  3.000
 1G5  H35  C30  N31  108.04  3.000
 1G5  H36  C30  C27  107.89  3.000
 1G5  H35  C30  C27  109.38  3.000
 1G5  N31  C30  C27  111.99  3.000
 1G5  H38  N31  H37  107.14  3.000
 1G5  H38  N31  C30  109.60  3.000
 1G5  H37  N31  C30  109.49  3.000
 1G5  H40  C28  C29  119.52  3.000
 1G5  H40  C28  C27  119.70  3.000
 1G5  C29  C28  C27  120.77  3.000
 1G5  H41  C29  C28  119.18  3.000
 1G5  H41  C29  C24  119.62  3.000
 1G5  C28  C29  C24  121.18  3.000
 1G5  H22  N20  C21  116.78  3.000
 1G5  H22  N20  C19  118.26  3.000
 1G5  C21  N20  C19  124.42  3.000
 1G5  H27  C35  H26  108.51  3.000
 1G5  H27  C35  C23  111.91  3.000
 1G5  H26  C35  C23  111.43  3.000
 1G5  H27  C35  S36  106.91  3.000
 1G5  H26  C35  S36  107.27  3.000
 1G5  C23  C35  S36  110.59  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
 1G5  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 1G5  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 1G5  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 1G5  CONST_04  C3   C2   C1   C6      0.00   0.0  0
 1G5  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 1G5  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 1G5  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 1G5  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 1G5  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 1G5  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 1G5  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 1G5  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 1G5  CONST_13  C7   C3   C2   C1    180.00   0.0  0
 1G5  CONST_14  C9   C4   C5   C6    180.00   0.0  0
 1G5  CONST_15  O8   C2   C1   C6    180.00   0.0  0
 1G5  CONST_16  C7   C3   C4   C5    180.00   0.0  0
 1G5  CONST_17  O8   C2   C3   C4    180.00   0.0  0
 1G5  CONST_18  C9   C4   C3   C2    180.00   0.0  0
 1G5  CONST_19  C26  C25  C24  C22   180.00   0.0  0
 1G5  CONST_20  C28  C29  C24  C22   180.00   0.0  0
 1G5  CONST_21  C30  C27  C26  C25   180.00   0.0  0
 1G5  CONST_22  C29  C28  C27  C30   180.00   0.0  0
 1G5  CONST_23  H7   C5   C6   C1    180.00   0.0  0
 1G5  CONST_24  H5   C1   C6   C5    180.00   0.0  0
 1G5  CONST_25  H6   C6   C5   C4    180.00   0.0  0
 1G5  CONST_26  H34  C26  C25  C24   180.00   0.0  0
 1G5  CONST_27  H40  C28  C29  C24   180.00   0.0  0
 1G5  CONST_28  H41  C29  C24  C25   180.00   0.0  0
 1G5  CONST_29  H33  C25  C26  C27   180.00   0.0  0
 1G5  CONST_30  C11  N10  C9   C4    180.00   0.0  0
 1G5  CONST_31  H8   N10  C9   C4      0.00   0.0  0
 1G5  CONST_32  C11  N10  C9   O32     0.00   0.0  0
 1G5  CONST_33  C18  N17  C15  C11   180.00   0.0  0
 1G5  CONST_34  C18  N17  C15  O16     0.00   0.0  0
 1G5  CONST_35  C21  N20  C19  C18   180.00   0.0  0
 1G5  CONST_36  C21  N20  C19  O33     0.00   0.0  0
 1G5  CONST_37  H17  N17  C15  C11     0.00   0.0  0
 1G5  CONST_38  H22  N20  C19  C18     0.00   0.0  0
 1G5  Var_01    N10  C9   C4   C5    -68.39  30.0  2
 1G5  Var_02    C25  C24  C22  C21   -80.92  30.0  2
 1G5  Var_03    N31  C30  C27  C26   153.12  30.0  2
 1G5  Var_04    H1   C7   C3   C4    112.81  30.0  2
 1G5  Var_05    H37  N31  C30  C27  -172.82  30.0  3
 1G5  Var_06    C23  C35  S36  O38    65.45  30.0  1
 1G5  Var_07    C21  C23  C35  S36  -172.22  30.0  3
 1G5  Var_08    H14  C14  C12  C11    58.18  30.0  3
 1G5  Var_09    H11  C13  C12  C11  -172.00  30.0  3
 1G5  Var_10    H28  C39  S36  O38    54.96  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
 1G5  chir_01  C11  C15  C12  N10  positiv
 1G5  chir_02  C18  N17  C19  C40  positiv
 1G5  chir_03  C21  N20  C23  C22  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
 1G5  plan-1  C1   0.020
 1G5  plan-1  C6   0.020
 1G5  plan-1  C5   0.020
 1G5  plan-1  C4   0.020
 1G5  plan-1  C3   0.020
 1G5  plan-1  C2   0.020
 1G5  plan-1  C7   0.020
 1G5  plan-1  C9   0.020
 1G5  plan-1  O8   0.020
 1G5  plan-1  H5   0.020
 1G5  plan-1  H6   0.020
 1G5  plan-1  H7   0.020
 1G5  plan-2  C22  0.020
 1G5  plan-2  C24  0.020
 1G5  plan-2  C25  0.020
 1G5  plan-2  C26  0.020
 1G5  plan-2  C27  0.020
 1G5  plan-2  C30  0.020
 1G5  plan-2  C28  0.020
 1G5  plan-2  C29  0.020
 1G5  plan-2  H33  0.020
 1G5  plan-2  H34  0.020
 1G5  plan-2  H40  0.020
 1G5  plan-2  H41  0.020
 1G5  plan-3  C4   0.020
 1G5  plan-3  C9   0.020
 1G5  plan-3  O32  0.020
 1G5  plan-3  N10  0.020
 1G5  plan-3  C11  0.020
 1G5  plan-3  H8   0.020
 1G5  plan-4  C11  0.020
 1G5  plan-4  C15  0.020
 1G5  plan-4  O16  0.020
 1G5  plan-4  N17  0.020
 1G5  plan-4  C18  0.020
 1G5  plan-4  H17  0.020
 1G5  plan-5  C18  0.020
 1G5  plan-5  C19  0.020
 1G5  plan-5  O33  0.020
 1G5  plan-5  C21  0.020
 1G5  plan-5  N20  0.020
 1G5  plan-5  H22  0.020

