# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:41:03 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=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
 GRT  GRT  (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide  ligand  83  42  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GRT
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
 GRT  C4   C  CR16   0  -0.306   7.6247   0.1516  -1.5668
 GRT  C5   C  CR16   0  -0.235   8.7274   0.5961  -2.2837
 GRT  C6   C  CR16   0  -0.266   8.6031   1.6681  -3.1567
 GRT  C8   C  CH1    0  -0.234   5.0324   1.2599   0.3414
 GRT  C15  C  CH1    0  -0.225   1.4596   0.9674   1.5834
 GRT  C28  C  CH2    0  -0.436  -0.6049  -1.7472  -0.0548
 GRT  C39  C  CR16   0  -0.277  -3.1079   1.4354  -1.1423
 GRT  C40  C  CR16   0  -0.282  -2.7276   2.6683  -0.6269
 GRT  C41  C  CR6    0   0.096  -3.6340   3.4764   0.0484
 GRT  C44  C  CH2    0  -0.357  -3.2381   4.8342   0.5635
 GRT  N45  N  NH2    0  -0.788  -4.0338   5.8783  -0.0661
 GRT  C42  C  CR16   0  -0.270  -4.9375   3.0105   0.2061
 GRT  C43  C  CR16   0  -0.314  -5.3123   1.7723  -0.2899
 GRT  C38  C  CR6    0   0.137  -4.4068   0.9650  -0.9792
 GRT  C37  C  CH2    0  -0.513  -4.8363  -0.3784  -1.4987
 GRT  C36  C  CH1    0  -0.085  -4.3584  -1.5469  -0.6241
 GRT  C46  C  CH2    0  -0.433  -5.0471  -2.8485  -1.0389
 GRT  C47  C  CH2    0  -0.613  -4.6338  -4.0022  -0.1378
 GRT  S48  S  S      0   1.195  -5.4695  -5.5092  -0.6211
 GRT  O49  O  OS     0  -0.690  -6.9081  -5.3314  -0.4141
 GRT  O50  O  OS     0  -0.690  -5.0183  -5.8828  -1.9630
 GRT  C51  C  CH3    0  -0.785  -4.8726  -6.7203   0.5358
 GRT  N35  N  NH1    0  -0.633  -2.9214  -1.6912  -0.7020
 GRT  C33  C  C      0   0.553  -2.0631  -1.4748   0.3094
 GRT  O34  O  O      0  -0.469  -2.3885  -1.1400   1.4336
 GRT  C25  C  C      0   0.580   0.6250   0.2725   0.5090
 GRT  O26  O  O      0  -0.475   0.3097   0.8533  -0.5168
 GRT  C16  C  CH2    0  -0.404   0.7214   2.1844   2.1382
 GRT  C19  C  CH3    0  -0.651  -0.6398   0.8457   3.8172
 GRT  C18  C  CH3    0  -0.656  -1.2498   3.2075   3.2536
 GRT  N14  N  NH1    0  -0.636   2.7184   1.3773   0.9988
 GRT  C12  C  C      0   0.573   3.8790   0.7308   1.1860
 GRT  O13  O  O      0  -0.477   4.0238  -0.2278   1.9232
 GRT  N9   N  N      0  -0.353   6.2199   1.2504   1.1950
 GRT  N10  N  N      1   0.361   7.0687   2.0854   0.9369
 GRT  N11  N  N     -1  -0.213   7.9067   2.8199   0.7949
 GRT  C3   C  CR6    0   0.106   6.3865   0.7711  -1.7110
 GRT  C1   C  CR16   0  -0.239   7.3704   2.2905  -3.3111
 GRT  C2   C  CR16   0  -0.294   6.2712   1.8446  -2.5918
 GRT  H1   H  HCR6   0   0.252   7.7265  -0.6838  -0.8841
 GRT  H2   H  HCR6   0   0.255   9.6838   0.1042  -2.1603
 GRT  H3   H  HCR6   0   0.256   9.4608   2.0151  -3.7184
 GRT  H4   H  HCH2   0   0.271   5.3552  -0.6849  -0.5256
 GRT  H5   H  HCH2   0   0.271   4.2943   0.3628  -1.4645
 GRT  H6   H  HCH1   0   0.296   4.8165   2.2753  -0.0074
 GRT  H7   H  HCH1   0   0.276   1.6893   0.2772   2.3961
 GRT  H8   H  HCH1   0   0.251  -1.3190   1.5480   1.9145
 GRT  H9   H  HCH2   0   0.303  -0.4135  -2.8121   0.0913
 GRT  H10  H  HCH2   0   0.272  -0.4131  -1.5303  -1.1055
 GRT  H12  H  HCR6   0   0.237  -1.7052   3.0024  -0.7581
 GRT  H13  H  HCH2   0   0.230  -3.4204   4.8813   1.6405
 GRT  H14  H  HCH2   0   0.208  -2.1541   4.9587   0.4316
 GRT  H15  H  HNH2   0   0.349  -3.7737   6.7765   0.3218
 GRT  H16  H  HNH2   0   0.340  -3.8068   5.9250  -1.0518
 GRT  H18  H  HCR6   0   0.240  -5.6669   3.6235   0.7222
 GRT  H19  H  HCR6   0   0.239  -6.3315   1.4294  -0.1500
 GRT  H20  H  HCH2   0   0.254  -5.9267  -0.4156  -1.5504
 GRT  H21  H  HCH2   0   0.250  -4.4736  -0.5323  -2.5199
 GRT  H22  H  HCH1   0   0.269  -4.6040  -1.3321   0.4170
 GRT  H23  H  HCH2   0   0.265  -6.1267  -2.7011  -0.9824
 GRT  H24  H  HCH2   0   0.255  -4.8036  -3.0746  -2.0806
 GRT  H25  H  HCH2   0   0.297  -3.5626  -4.2010  -0.1961
 GRT  H26  H  HCH2   0   0.300  -4.8954  -3.8122   0.9051
 GRT  H27  H  HCH3   0   0.294  -5.1539  -6.4305   1.5454
 GRT  H28  H  HCH3   0   0.311  -5.3392  -7.6697   0.2764
 GRT  H29  H  HCH3   0   0.294  -3.7918  -6.8029   0.4494
 GRT  H30  H  HNH1   0   0.399  -2.5390  -1.9241  -1.6068
 GRT  H32  H  HCH2   0   0.238   1.3549   2.6292   2.9125
 GRT  H33  H  HCH2   0   0.233   0.6260   2.9301   1.3427
 GRT  H34  H  HCH3   0   0.212   0.0720   1.1115   4.6028
 GRT  H35  H  HCH3   0   0.227  -1.6227   0.7495   4.2808
 GRT  H36  H  HCH3   0   0.221  -0.3754  -0.1415   3.4388
 GRT  H37  H  HCH3   0   0.229  -1.2524   3.9861   2.4896
 GRT  H38  H  HCH3   0   0.225  -2.2799   3.0726   3.5871
 GRT  H39  H  HCH3   0   0.216  -0.6684   3.5754   4.1025
 GRT  H40  H  HNH1   0   0.407   2.6901   2.1531   0.3550
 GRT  H42  H  HCR6   0   0.256   7.2666   3.1242  -3.9935
 GRT  H43  H  HCR6   0   0.250   5.3124   2.3358  -2.7152
 GRT  C7   C  CH2    0  -0.508   5.2158   0.3390  -0.8771
 GRT  C17  C  CH1    0  -0.266  -0.6663   1.9038   2.7193
 GRT  N27  N  NH1    0  -0.619   0.2999  -1.0031   0.7704
 GRT  H11  H  HCR6   0   0.233  -2.3762   0.8441  -1.6770
 GRT  H31  H  HNH1   0   0.409   0.5497  -1.3941   1.6634

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
 GRT  N11  N10  double    1.123  0.020  1.123
 GRT  N10  N9   double    1.218  0.020  1.218
 GRT  N9   C8   single    1.462  0.020  1.462
 GRT  C1   C2   aromatic  1.387  0.020  1.387
 GRT  C1   C6   aromatic  1.390  0.020  1.390
 GRT  C2   C3   aromatic  1.393  0.020  1.393
 GRT  C8   C12  single    1.524  0.020  1.524
 GRT  C8   C7   single    1.538  0.020  1.538
 GRT  C6   C5   aromatic  1.388  0.020  1.388
 GRT  C18  C17  single    1.525  0.020  1.525
 GRT  C19  C17  single    1.525  0.020  1.525
 GRT  C17  C16  single    1.530  0.020  1.530
 GRT  C12  O13  double    1.218  0.020  1.218
 GRT  C12  N14  single    1.342  0.020  1.342
 GRT  C3   C7   single    1.501  0.020  1.501
 GRT  C3   C4   aromatic  1.392  0.020  1.392
 GRT  N14  C15  single    1.447  0.020  1.447
 GRT  C5   C4   aromatic  1.388  0.020  1.388
 GRT  C16  C15  single    1.528  0.020  1.528
 GRT  C15  C25  single    1.528  0.020  1.528
 GRT  C25  O26  double    1.220  0.020  1.220
 GRT  C25  N27  single    1.342  0.020  1.342
 GRT  N27  C28  single    1.433  0.020  1.433
 GRT  C28  C33  single    1.527  0.020  1.527
 GRT  O34  C33  double    1.217  0.020  1.217
 GRT  C33  N35  single    1.344  0.020  1.344
 GRT  C40  C39  aromatic  1.389  0.020  1.389
 GRT  C40  C41  aromatic  1.389  0.020  1.389
 GRT  C44  N45  single    1.456  0.020  1.456
 GRT  C44  C41  single    1.505  0.020  1.505
 GRT  C39  C38  aromatic  1.391  0.020  1.391
 GRT  C41  C42  aromatic  1.393  0.020  1.393
 GRT  N35  C36  single    1.446  0.020  1.446
 GRT  C51  S48  single    1.778  0.020  1.778
 GRT  C36  C46  single    1.530  0.020  1.530
 GRT  C36  C37  single    1.536  0.020  1.536
 GRT  C38  C37  single    1.503  0.020  1.503
 GRT  C38  C43  aromatic  1.395  0.020  1.395
 GRT  C42  C43  aromatic  1.386  0.020  1.386
 GRT  C46  C47  single    1.521  0.020  1.521
 GRT  C47  S48  single    1.790  0.020  1.790
 GRT  S48  O49  double    1.464  0.020  1.464
 GRT  S48  O50  double    1.464  0.020  1.464
 GRT  C4   H1   single    0.930  0.020  1.080
 GRT  C5   H2   single    0.930  0.020  1.080
 GRT  C6   H3   single    0.930  0.020  1.080
 GRT  C7   H4   single    0.970  0.020  1.090
 GRT  C7   H5   single    0.970  0.020  1.090
 GRT  C8   H6   single    0.970  0.020  1.090
 GRT  C15  H7   single    0.970  0.020  1.090
 GRT  C17  H8   single    0.970  0.020  1.090
 GRT  C28  H9   single    0.970  0.020  1.090
 GRT  C28  H10  single    0.970  0.020  1.090
 GRT  C39  H11  single    0.930  0.020  1.080
 GRT  C40  H12  single    0.930  0.020  1.080
 GRT  C44  H13  single    0.970  0.020  1.090
 GRT  C44  H14  single    0.970  0.020  1.090
 GRT  N45  H15  single    0.890  0.020  1.040
 GRT  N45  H16  single    0.890  0.020  1.040
 GRT  C42  H18  single    0.930  0.020  1.080
 GRT  C43  H19  single    0.930  0.020  1.080
 GRT  C37  H20  single    0.970  0.020  1.090
 GRT  C37  H21  single    0.970  0.020  1.090
 GRT  C36  H22  single    0.970  0.020  1.090
 GRT  C46  H23  single    0.970  0.020  1.090
 GRT  C46  H24  single    0.970  0.020  1.090
 GRT  C47  H25  single    0.970  0.020  1.090
 GRT  C47  H26  single    0.970  0.020  1.090
 GRT  C51  H27  single    0.970  0.020  1.090
 GRT  C51  H28  single    0.970  0.020  1.090
 GRT  C51  H29  single    0.970  0.020  1.090
 GRT  N35  H30  single    0.860  0.020  1.020
 GRT  N27  H31  single    0.860  0.020  1.020
 GRT  C16  H32  single    0.970  0.020  1.090
 GRT  C16  H33  single    0.970  0.020  1.090
 GRT  C19  H34  single    0.970  0.020  1.090
 GRT  C19  H35  single    0.970  0.020  1.090
 GRT  C19  H36  single    0.970  0.020  1.090
 GRT  C18  H37  single    0.970  0.020  1.090
 GRT  C18  H38  single    0.970  0.020  1.090
 GRT  C18  H39  single    0.970  0.020  1.090
 GRT  N14  H40  single    0.860  0.020  1.020
 GRT  C1   H42  single    0.930  0.020  1.080
 GRT  C2   H43  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
 GRT  H1   C4   C3   119.47  3.000
 GRT  H1   C4   C5   119.83  3.000
 GRT  C3   C4   C5   120.70  3.000
 GRT  H2   C5   C6   120.12  3.000
 GRT  H2   C5   C4   119.83  3.000
 GRT  C6   C5   C4   120.06  3.000
 GRT  H3   C6   C1   120.11  3.000
 GRT  H3   C6   C5   120.20  3.000
 GRT  C1   C6   C5   119.69  3.000
 GRT  H6   C8   N9   110.61  3.000
 GRT  H6   C8   C12  110.43  3.000
 GRT  N9   C8   C12  106.79  3.000
 GRT  H6   C8   C7   109.04  3.000
 GRT  C12  C8   C7   108.74  3.000
 GRT  N9   C8   C7   111.20  3.000
 GRT  H7   C15  N14  107.28  3.000
 GRT  H7   C15  C16  109.59  3.000
 GRT  N14  C15  C16  109.96  3.000
 GRT  H7   C15  C25  110.57  3.000
 GRT  C16  C15  C25  110.72  3.000
 GRT  N14  C15  C25  108.66  3.000
 GRT  H10  C28  H9   106.99  3.000
 GRT  H10  C28  N27  109.92  3.000
 GRT  H9   C28  N27  108.59  3.000
 GRT  H10  C28  C33  111.24  3.000
 GRT  H9   C28  C33  108.02  3.000
 GRT  N27  C28  C33  111.90  3.000
 GRT  H11  C39  C38  120.30  3.000
 GRT  H11  C39  C40  118.89  3.000
 GRT  C38  C39  C40  120.81  3.000
 GRT  H12  C40  C41  119.67  3.000
 GRT  H12  C40  C39  119.15  3.000
 GRT  C41  C40  C39  121.18  3.000
 GRT  C42  C41  C44  120.60  3.000
 GRT  C42  C41  C40  118.09  3.000
 GRT  C44  C41  C40  121.29  3.000
 GRT  H14  C44  H13  106.13  3.000
 GRT  H14  C44  N45  113.95  3.000
 GRT  H13  C44  N45  107.69  3.000
 GRT  H14  C44  C41  108.69  3.000
 GRT  H13  C44  C41  109.40  3.000
 GRT  N45  C44  C41  110.80  3.000
 GRT  H16  N45  H15  105.93  3.000
 GRT  H16  N45  C44  109.36  3.000
 GRT  H15  N45  C44  109.28  3.000
 GRT  H18  C42  C43  119.60  3.000
 GRT  H18  C42  C41  119.64  3.000
 GRT  C43  C42  C41  120.76  3.000
 GRT  H19  C43  C38  119.39  3.000
 GRT  H19  C43  C42  119.38  3.000
 GRT  C38  C43  C42  121.22  3.000
 GRT  C37  C38  C43  120.16  3.000
 GRT  C43  C38  C39  117.92  3.000
 GRT  C37  C38  C39  121.91  3.000
 GRT  H21  C37  H20  106.38  3.000
 GRT  H21  C37  C36  108.73  3.000
 GRT  H20  C37  C36  108.16  3.000
 GRT  H21  C37  C38  110.70  3.000
 GRT  H20  C37  C38  109.39  3.000
 GRT  C36  C37  C38  113.22  3.000
 GRT  H22  C36  N35  107.14  3.000
 GRT  H22  C36  C46  108.96  3.000
 GRT  N35  C36  C46  110.35  3.000
 GRT  H22  C36  C37  108.88  3.000
 GRT  C46  C36  C37  110.66  3.000
 GRT  N35  C36  C37  110.76  3.000
 GRT  H24  C46  H23  107.32  3.000
 GRT  H24  C46  C47  110.30  3.000
 GRT  H23  C46  C47  109.91  3.000
 GRT  H24  C46  C36  109.51  3.000
 GRT  H23  C46  C36  108.45  3.000
 GRT  C47  C46  C36  111.25  3.000
 GRT  H26  C47  H25  108.54  3.000
 GRT  H26  C47  S48  107.01  3.000
 GRT  H25  C47  S48  106.89  3.000
 GRT  H26  C47  C46  111.64  3.000
 GRT  H25  C47  C46  111.92  3.000
 GRT  S48  C47  C46  110.60  3.000
 GRT  C51  S48  O50  108.60  3.000
 GRT  O50  S48  O49  117.60  3.000
 GRT  C51  S48  O49  108.69  3.000
 GRT  O50  S48  C47  108.57  3.000
 GRT  O49  S48  C47  108.56  3.000
 GRT  C51  S48  C47  103.95  3.000
 GRT  H29  C51  H28  109.91  3.000
 GRT  H29  C51  H27  110.56  3.000
 GRT  H28  C51  H27  110.04  3.000
 GRT  H29  C51  S48  109.49  3.000
 GRT  H28  C51  S48  107.16  3.000
 GRT  H27  C51  S48  109.62  3.000
 GRT  H30  N35  C33  118.01  3.000
 GRT  H30  N35  C36  116.59  3.000
 GRT  C33  N35  C36  125.30  3.000
 GRT  O34  C33  N35  124.65  3.000
 GRT  N35  C33  C28  113.67  3.000
 GRT  O34  C33  C28  121.63  3.000
 GRT  O26  C25  N27  123.61  3.000
 GRT  N27  C25  C15  115.32  3.000
 GRT  O26  C25  C15  121.06  3.000
 GRT  H33  C16  H32  106.72  3.000
 GRT  H33  C16  C17  108.78  3.000
 GRT  H32  C16  C17  109.30  3.000
 GRT  H33  C16  C15  108.72  3.000
 GRT  H32  C16  C15  107.51  3.000
 GRT  C17  C16  C15  115.47  3.000
 GRT  H36  C19  H35  106.64  3.000
 GRT  H36  C19  H34  108.17  3.000
 GRT  H35  C19  H34  107.62  3.000
 GRT  H36  C19  C17  112.51  3.000
 GRT  H35  C19  C17  110.58  3.000
 GRT  H34  C19  C17  111.10  3.000
 GRT  H39  C18  H38  107.84  3.000
 GRT  H39  C18  H37  107.76  3.000
 GRT  H38  C18  H37  107.46  3.000
 GRT  H39  C18  C17  110.88  3.000
 GRT  H38  C18  C17  111.26  3.000
 GRT  H37  C18  C17  111.46  3.000
 GRT  H40  N14  C12  118.96  3.000
 GRT  H40  N14  C15  116.82  3.000
 GRT  C12  N14  C15  124.03  3.000
 GRT  O13  C12  N14  124.51  3.000
 GRT  N14  C12  C8   114.20  3.000
 GRT  O13  C12  C8   121.24  3.000
 GRT  N10  N9   C8   115.95  3.000
 GRT  N11  N10  N9   174.06  3.000
 GRT  C2   C3   C7   120.56  3.000
 GRT  C7   C3   C4   120.54  3.000
 GRT  C2   C3   C4   118.81  3.000
 GRT  H42  C1   C2   119.90  3.000
 GRT  H42  C1   C6   120.01  3.000
 GRT  C2   C1   C6   120.09  3.000
 GRT  H43  C2   C1   119.73  3.000
 GRT  H43  C2   C3   119.61  3.000
 GRT  C1   C2   C3   120.66  3.000
 GRT  H5   C7   H4   107.53  3.000
 GRT  H5   C7   C3   110.65  3.000
 GRT  H4   C7   C3   110.45  3.000
 GRT  H5   C7   C8   108.19  3.000
 GRT  H4   C7   C8   108.77  3.000
 GRT  C3   C7   C8   111.14  3.000
 GRT  H8   C17  C18  107.88  3.000
 GRT  H8   C17  C19  108.29  3.000
 GRT  C18  C17  C19  110.34  3.000
 GRT  H8   C17  C16  108.71  3.000
 GRT  C19  C17  C16  112.63  3.000
 GRT  C18  C17  C16  108.86  3.000
 GRT  H31  N27  C25  118.82  3.000
 GRT  H31  N27  C28  117.77  3.000
 GRT  C25  N27  C28  122.30  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
 GRT  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 GRT  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 GRT  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 GRT  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 GRT  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 GRT  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 GRT  CONST_07  C42  C41  C40  C39     0.00   0.0  0
 GRT  CONST_08  C42  C43  C38  C39     0.00   0.0  0
 GRT  CONST_09  C43  C38  C39  C40     0.00   0.0  0
 GRT  CONST_10  C43  C42  C41  C40     0.00   0.0  0
 GRT  CONST_11  C38  C39  C40  C41     0.00   0.0  0
 GRT  CONST_12  C38  C43  C42  C41     0.00   0.0  0
 GRT  CONST_13  C7   C3   C4   C5    180.00   0.0  0
 GRT  CONST_14  C1   C2   C3   C7    180.00   0.0  0
 GRT  CONST_15  C44  C41  C40  C39   180.00   0.0  0
 GRT  CONST_16  C37  C38  C39  C40   180.00   0.0  0
 GRT  CONST_17  C43  C42  C41  C44   180.00   0.0  0
 GRT  CONST_18  C37  C38  C43  C42   180.00   0.0  0
 GRT  CONST_19  H43  C2   C3   C4    180.00   0.0  0
 GRT  CONST_20  H3   C6   C5   C4    180.00   0.0  0
 GRT  CONST_21  H42  C1   C6   C5    180.00   0.0  0
 GRT  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 GRT  CONST_23  H19  C43  C38  C39   180.00   0.0  0
 GRT  CONST_24  H18  C42  C41  C40   180.00   0.0  0
 GRT  CONST_25  H11  C39  C40  C41   180.00   0.0  0
 GRT  CONST_26  H12  C40  C41  C42   180.00   0.0  0
 GRT  CONST_27  H2   C5   C4   C3    180.00   0.0  0
 GRT  CONST_28  C15  N14  C12  C8    180.00   0.0  0
 GRT  CONST_29  O13  C12  N14  C15     0.00   0.0  0
 GRT  CONST_30  C28  N27  C25  C15   180.00   0.0  0
 GRT  CONST_31  O26  C25  N27  C28     0.00   0.0  0
 GRT  CONST_32  C36  N35  C33  C28   180.00   0.0  0
 GRT  CONST_33  O34  C33  N35  C36     0.00   0.0  0
 GRT  CONST_34  H40  N14  C12  C8      0.00   0.0  0
 GRT  CONST_35  H31  N27  C25  C15     0.00   0.0  0
 GRT  CONST_36  H30  N35  C33  C28     0.00   0.0  0
 GRT  Var_01    C8   C7   C3   C4     97.66  30.0  2
 GRT  Var_02    C36  C37  C38  C39    77.05  30.0  2
 GRT  Var_03    N45  C44  C41  C40   118.32  30.0  3
 GRT  Var_04    H15  N45  C44  C41   177.87  30.0  3
 GRT  Var_05    C18  C17  C16  C15   178.78  30.0  3
 GRT  Var_06    S48  C47  C46  C36   179.07  30.0  3
 GRT  Var_07    C51  S48  C47  C46  -179.71  30.0  3
 GRT  Var_08    N27  C28  C33  N35   155.04  30.0  2
 GRT  Var_09    C25  N27  C28  C33   -83.33  30.0  1
 GRT  Var_10    H27  C51  S48  C47    61.56  30.0  3
 GRT  Var_11    H37  C18  C17  C16    54.39  30.0  3
 GRT  Var_12    H34  C19  C17  C16    54.44  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
 GRT  chir_01  C8   N9   C12  C7   positiv
 GRT  chir_02  C15  N14  C16  C25  negativ
 GRT  chir_03  C36  N35  C46  C37  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
 GRT  plan-1  C39  0.020
 GRT  plan-1  C40  0.020
 GRT  plan-1  C41  0.020
 GRT  plan-1  C44  0.020
 GRT  plan-1  C42  0.020
 GRT  plan-1  C43  0.020
 GRT  plan-1  C38  0.020
 GRT  plan-1  C37  0.020
 GRT  plan-1  H12  0.020
 GRT  plan-1  H18  0.020
 GRT  plan-1  H19  0.020
 GRT  plan-1  H11  0.020
 GRT  plan-2  C4   0.020
 GRT  plan-2  C5   0.020
 GRT  plan-2  C6   0.020
 GRT  plan-2  C3   0.020
 GRT  plan-2  C1   0.020
 GRT  plan-2  C2   0.020
 GRT  plan-2  H1   0.020
 GRT  plan-2  H2   0.020
 GRT  plan-2  H3   0.020
 GRT  plan-2  H42  0.020
 GRT  plan-2  H43  0.020
 GRT  plan-2  C7   0.020
 GRT  plan-3  C28  0.020
 GRT  plan-3  C36  0.020
 GRT  plan-3  N35  0.020
 GRT  plan-3  C33  0.020
 GRT  plan-3  O34  0.020
 GRT  plan-3  H30  0.020
 GRT  plan-4  C15  0.020
 GRT  plan-4  C28  0.020
 GRT  plan-4  C25  0.020
 GRT  plan-4  O26  0.020
 GRT  plan-4  N27  0.020
 GRT  plan-4  H31  0.020
 GRT  plan-5  C8   0.020
 GRT  plan-5  C15  0.020
 GRT  plan-5  N14  0.020
 GRT  plan-5  C12  0.020
 GRT  plan-5  O13  0.020
 GRT  plan-5  H40  0.020
 GRT  plan-6  C8   0.020
 GRT  plan-6  N9   0.020
 GRT  plan-6  N10  0.020
 GRT  plan-6  N11  0.020

