# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 11:06:52 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
#
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
 G40  G40  'methyl N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-dimethyl-1-methylamino-1-oxo-butan-2-yl]amino]-4-hydroxy-5-oxo-4-(phenylmethyl)pentyl]-2-[(4-thiophen-3-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate'  ligand  103  50  .  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_G40
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
 G40  C1    C  CT    0   0.112   -3.3388   1.0686   0.0159
 G40  C2    C  C     0   0.554   -4.7195   1.6681  -0.3073
 G40  O3    O  O     0  -0.497   -4.9546   2.8512  -0.1001
 G40  N4    N  NH1   0  -0.624   -5.6128   0.7911  -0.7777
 G40  C5    C  CH1   0  -0.162   -7.0211   1.0618  -0.9279
 G40  C6    C  CT    0  -0.089   -7.4464   1.2138  -2.4150
 G40  C7    C  CH3   0  -0.648   -7.0533  -0.0036  -3.2520
 G40  C8    C  CH3   0  -0.656   -8.9597   1.4213  -2.4923
 G40  C9    C  CH3   0  -0.522   -9.6154  -0.6230   1.2751
 G40  C11   C  C     0   0.579   -7.7691  -0.0603  -0.2092
 G40  O12   O  O     0  -0.493   -7.4440  -1.2324  -0.3463
 G40  C13   C  CH3   0  -0.639   -6.7532   2.4537  -2.9844
 G40  C15   C  CH2   0  -0.530   -3.2335   1.0002   1.5517
 G40  C16   C  CR6   0   0.131   -4.3247   0.1843   2.1881
 G40  C17   C  CR16  0  -0.300   -4.1926  -1.1955   2.3275
 G40  C18   C  CR16  0  -0.242   -5.2138  -1.9553   2.8803
 G40  C19   C  CR16  0  -0.265   -6.3886  -1.3457   3.3004
 G40  C20   C  CR16  0  -0.229   -6.5295   0.0288   3.1732
 G40  C21   C  CR16  0  -0.297   -5.5037   0.7855   2.6246
 G40  O22   O  OH1   0  -0.655   -3.2297  -0.2543  -0.4626
 G40  C23   C  CH2   0  -0.463   -2.2447   1.9600  -0.5854
 G40  C24   C  CH2   0  -0.467   -0.8301   1.5067  -0.2424
 G40  C25   C  CH2   0  -0.259    0.2069   2.1703  -1.1313
 G40  N26   N  NT    0  -0.277    1.5579   1.7542  -0.7845
 G40  C27   C  CH2   0  -0.353    2.5919   2.5188  -1.4792
 G40  C28   C  CR6   0   0.078    3.9575   2.0598  -1.0539
 G40  C29   C  CR16  0  -0.284    4.7804   1.3499  -1.9196
 G40  C30   C  CR16  0  -0.303    6.0094   0.8634  -1.4989
 G40  C31   C  CR6   0   0.097    6.4483   1.0750  -0.1942
 G40  C32   C  CR16  0  -0.309    5.6207   1.7907   0.6741
 G40  C33   C  CR16  0  -0.241    4.3955   2.2733   0.2496
 G40  C35   C  CT    0  -0.086    1.5528  -2.9058  -0.0866
 G40  C36   C  CH3   0  -0.415    7.2834  -2.6938  -0.6228
 G40  O37   O  O2    0  -0.475    6.0743  -2.3819   0.0565
 G40  O39   O  O     0  -0.520    4.9358  -2.5453  -1.8776
 G40  N40   N  NH1   0  -0.657    3.8945  -2.0513   0.0888
 G40  C41   C  CH1   0  -0.174    2.5796  -1.8033  -0.4520
 G40  C42   C  C     0   0.595    2.1716  -0.4028   0.0054
 G40  N43   N  NH1   0  -0.514    1.7501   0.4026  -0.9895
 G40  O44   O  O     0  -0.466    2.2542  -0.0638   1.1707
 G40  C46   C  CH3   0  -0.666    0.1917  -2.5334  -0.6758
 G40  C47   C  CH3   0  -0.642    2.0266  -4.2192  -0.7135
 G40  S54   S  S2    0   0.214   10.1921  -0.1958   0.3207
 G40  C55   C  CR15  0  -0.542    8.8655   0.4830  -0.5199
 G40  C56   C  CR5   0   0.148    7.7466   0.5615   0.2615
 G40  C57   C  CR15  0  -0.211    7.9913   0.0610   1.5776
 G40  C58   C  CR15  0  -0.463    9.2639  -0.3824   1.7500
 G40  H151  H  HCH2  0   0.268   -2.2595   0.5782   1.8067
 G40  H152  H  HCH2  0   0.260   -3.2503   2.0202   1.9385
 G40  H22   H  HOH1  0   0.454   -3.0085  -0.2320  -1.4005
 G40  H231  H  HCH2  0   0.240   -2.3700   1.9638  -1.6759
 G40  H232  H  HCH2  0   0.251   -2.3987   2.9904  -0.2632
 G40  H4    H  HNH1  0   0.397   -5.3229  -0.1755  -0.8123
 G40  H5    H  HCH1  0   0.266   -7.2327   2.0139  -0.4340
 G40  H71C  H  HCH3  0   0.233   -7.5568  -0.9136  -2.9268
 G40  H72C  H  HCH3  0   0.227   -7.3233   0.1678  -4.2958
 G40  H73C  H  HCH3  0   0.223   -5.9773  -0.1831  -3.2206
 G40  H81C  H  HCH3  0   0.227   -9.2828   2.2622  -1.8737
 G40  H82C  H  HCH3  0   0.236   -9.2551   1.6400  -3.5199
 G40  H83C  H  HCH3  0   0.232   -9.5172   0.5384  -2.1764
 G40  H131  H  HCH3  0   0.230   -5.6671   2.3633  -2.9575
 G40  H132  H  HCH3  0   0.229   -7.0434   2.5956  -4.0271
 G40  H133  H  HCH3  0   0.224   -7.0325   3.3546  -2.4344
 G40  H91C  H  HCH3  0   0.240  -10.1903  -1.2541   0.5962
 G40  H92C  H  HCH3  0   0.243   -9.0102  -1.2661   1.9136
 G40  H93C  H  HCH3  0   0.250  -10.3098  -0.0709   1.9017
 G40  H10   H  HNH1  0   0.403   -9.0037   1.3012   0.6486
 G40  H17   H  HCR6  0   0.236   -3.2795  -1.6807   2.0050
 G40  H21   H  HCR6  0   0.243   -5.6225   1.8589   2.5328
 G40  H18   H  HCR6  0   0.248   -5.0911  -3.0261   2.9842
 G40  H19   H  HCR6  0   0.248   -7.1863  -1.9370   3.7319
 G40  H20   H  HCR6  0   0.246   -7.4383   0.5146   3.5049
 G40  H241  H  HCH2  0   0.235   -0.5928   1.7303   0.7995
 G40  H242  H  HCH2  0   0.242   -0.7572   0.4241  -0.3572
 G40  H251  H  HCH2  0   0.204   -0.0171   1.9670  -2.1910
 G40  H252  H  HCH2  0   0.240    0.1659   3.2551  -1.0054
 G40  H271  H  HCH2  0   0.226    2.4914   2.4373  -2.5724
 G40  H272  H  HCH2  0   0.261    2.4402   3.5701  -1.2244
 G40  H43   H  HNH1  0   0.388    1.7527   0.0586  -1.9442
 G40  H29   H  HCR6  0   0.247    4.4528   1.1566  -2.9344
 G40  H33   H  HCR6  0   0.243    3.7688   2.8212   0.9424
 G40  H30   H  HCR6  0   0.249    6.6172   0.2881  -2.1862
 G40  H32   H  HCR6  0   0.247    5.9420   1.9814   1.6909
 G40  H41   H  HCH1  0   0.269    2.6787  -1.8105  -1.5395
 G40  H451  H  HCH3  0   0.235    1.0442  -2.2140   1.9298
 G40  H452  H  HCH3  0   0.227    0.7114  -3.9135   1.6222
 G40  H453  H  HCH3  0   0.224    2.3666  -3.3824   1.8829
 G40  H461  H  HCH3  0   0.226    0.2561  -2.3204  -1.7455
 G40  H462  H  HCH3  0   0.239   -0.5120  -3.3571  -0.5467
 G40  H463  H  HCH3  0   0.237   -0.2435  -1.6613  -0.1860
 G40  H471  H  HCH3  0   0.231    2.9837  -4.5387  -0.2997
 G40  H472  H  HCH3  0   0.230    1.3007  -5.0100  -0.5147
 G40  H473  H  HCH3  0   0.225    2.1370  -4.1337  -1.7962
 G40  H361  H  HCH3  0   0.236    7.2707  -3.7111  -1.0159
 G40  H362  H  HCH3  0   0.231    7.4829  -1.9970  -1.4351
 G40  H363  H  HCH3  0   0.244    8.0731  -2.6037   0.1175
 G40  H40   H  HNH1  0   0.394    4.0550  -1.8062   1.0537
 G40  H55   H  HCR5  0   0.291    8.9807   0.7996  -1.5457
 G40  H58   H  HCR5  0   0.295    9.7017  -0.8161   2.6356
 G40  H57   H  HCR5  0   0.262    7.2388   0.0125   2.3518
 G40  N10   N  NH1   0  -0.620   -8.7927   0.3221   0.5592
 G40  C45   C  CH3   0  -0.649    1.4162  -3.1037   1.4235
 G40  C38   C  C     0   0.767    4.9636  -2.3347  -0.6825

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
 G40  C1   C2    single    1.540  0.020  1.540
 G40  C1   C15   single    1.541  0.020  1.541
 G40  C1   O22   single    1.411  0.020  1.411
 G40  C1   C23   single    1.534  0.020  1.534
 G40  C2   O3    double    1.224  0.020  1.224
 G40  C2   N4    single    1.337  0.020  1.337
 G40  N4   C5    single    1.442  0.020  1.442
 G40  C5   C6    single    1.554  0.020  1.554
 G40  C5   C11   single    1.528  0.020  1.528
 G40  C6   C7    single    1.529  0.020  1.529
 G40  C6   C8    single    1.529  0.020  1.529
 G40  C6   C13   single    1.530  0.020  1.530
 G40  C9   N10   single    1.443  0.020  1.443
 G40  N10  C11   single    1.336  0.020  1.336
 G40  C11  O12   double    1.224  0.020  1.224
 G40  C15  C16   single    1.504  0.020  1.504
 G40  C16  C17   aromatic  1.393  0.020  1.393
 G40  C16  C21   aromatic  1.394  0.020  1.394
 G40  C17  C18   aromatic  1.388  0.020  1.388
 G40  C18  C19   aromatic  1.389  0.020  1.389
 G40  C19  C20   aromatic  1.388  0.020  1.388
 G40  C20  C21   aromatic  1.388  0.020  1.388
 G40  C23  C24   single    1.525  0.020  1.525
 G40  C24  C25   single    1.518  0.020  1.518
 G40  C25  N26   single    1.456  0.020  1.456
 G40  N26  C27   single    1.462  0.020  1.462
 G40  N26  N43   single    1.380  0.020  1.380
 G40  C27  C28   single    1.502  0.020  1.502
 G40  C28  C29   aromatic  1.389  0.020  1.389
 G40  C28  C33   aromatic  1.392  0.020  1.392
 G40  C29  C30   aromatic  1.387  0.020  1.387
 G40  C30  C31   aromatic  1.393  0.020  1.393
 G40  C31  C32   aromatic  1.397  0.020  1.397
 G40  C31  C56   single    1.469  0.020  1.469
 G40  C32  C33   aromatic  1.384  0.020  1.384
 G40  C35  C41   single    1.550  0.020  1.550
 G40  C35  C45   single    1.529  0.020  1.529
 G40  C35  C46   single    1.529  0.020  1.529
 G40  C35  C47   single    1.531  0.020  1.531
 G40  C36  O37   single    1.421  0.020  1.421
 G40  O37  C38   single    1.335  0.020  1.335
 G40  C38  O39   double    1.214  0.020  1.214
 G40  C38  N40   single    1.348  0.020  1.348
 G40  N40  C41   single    1.443  0.020  1.443
 G40  C41  C42   single    1.529  0.020  1.529
 G40  C42  N43   single    1.348  0.020  1.348
 G40  C42  O44   double    1.216  0.020  1.216
 G40  S54  C55   aromatic  1.711  0.020  1.711
 G40  S54  C58   aromatic  1.714  0.020  1.714
 G40  C55  C56   aromatic  1.367  0.020  1.367
 G40  C56  C57   aromatic  1.429  0.020  1.429
 G40  C57  C58   aromatic  1.359  0.020  1.359
 G40  C15  H151  single    0.970  0.020  1.090
 G40  C15  H152  single    0.970  0.020  1.090
 G40  O22  H22   single    0.850  0.020  0.980
 G40  C23  H231  single    0.970  0.020  1.090
 G40  C23  H232  single    0.970  0.020  1.090
 G40  N4   H4    single    0.860  0.020  1.020
 G40  C5   H5    single    0.970  0.020  1.090
 G40  C7   H71C  single    0.970  0.020  1.090
 G40  C7   H72C  single    0.970  0.020  1.090
 G40  C7   H73C  single    0.970  0.020  1.090
 G40  C8   H81C  single    0.970  0.020  1.090
 G40  C8   H82C  single    0.970  0.020  1.090
 G40  C8   H83C  single    0.970  0.020  1.090
 G40  C13  H131  single    0.970  0.020  1.090
 G40  C13  H132  single    0.970  0.020  1.090
 G40  C13  H133  single    0.970  0.020  1.090
 G40  C9   H91C  single    0.970  0.020  1.090
 G40  C9   H92C  single    0.970  0.020  1.090
 G40  C9   H93C  single    0.970  0.020  1.090
 G40  N10  H10   single    0.860  0.020  1.020
 G40  C17  H17   single    0.930  0.020  1.080
 G40  C21  H21   single    0.930  0.020  1.080
 G40  C18  H18   single    0.930  0.020  1.080
 G40  C19  H19   single    0.930  0.020  1.080
 G40  C20  H20   single    0.930  0.020  1.080
 G40  C24  H241  single    0.970  0.020  1.090
 G40  C24  H242  single    0.970  0.020  1.090
 G40  C25  H251  single    0.970  0.020  1.090
 G40  C25  H252  single    0.970  0.020  1.090
 G40  C27  H271  single    0.970  0.020  1.090
 G40  C27  H272  single    0.970  0.020  1.090
 G40  N43  H43   single    0.860  0.020  1.020
 G40  C29  H29   single    0.930  0.020  1.080
 G40  C33  H33   single    0.930  0.020  1.080
 G40  C30  H30   single    0.930  0.020  1.080
 G40  C32  H32   single    0.930  0.020  1.080
 G40  C41  H41   single    0.970  0.020  1.090
 G40  C45  H451  single    0.970  0.020  1.090
 G40  C45  H452  single    0.970  0.020  1.090
 G40  C45  H453  single    0.970  0.020  1.090
 G40  C46  H461  single    0.970  0.020  1.090
 G40  C46  H462  single    0.970  0.020  1.090
 G40  C46  H463  single    0.970  0.020  1.090
 G40  C47  H471  single    0.970  0.020  1.090
 G40  C47  H472  single    0.970  0.020  1.090
 G40  C47  H473  single    0.970  0.020  1.090
 G40  C36  H361  single    0.970  0.020  1.090
 G40  C36  H362  single    0.970  0.020  1.090
 G40  C36  H363  single    0.970  0.020  1.090
 G40  N40  H40   single    0.860  0.020  1.020
 G40  C55  H55   single    0.930  0.020  1.080
 G40  C58  H58   single    0.930  0.020  1.080
 G40  C57  H57   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
 G40  C23   C1   O22   110.90  3.000
 G40  C23   C1   C15   111.58  3.000
 G40  O22   C1   C15   106.93  3.000
 G40  C23   C1   C2    109.33  3.000
 G40  O22   C1   C2    111.30  3.000
 G40  C15   C1   C2    106.72  3.000
 G40  N4    C2   O3    124.42  3.000
 G40  N4    C2   C1    114.68  3.000
 G40  O3    C2   C1    120.88  3.000
 G40  H4    N4   C5    117.17  3.000
 G40  H4    N4   C2    116.62  3.000
 G40  C5    N4   C2    124.46  3.000
 G40  H5    C5   C11   109.41  3.000
 G40  H5    C5   C6    107.11  3.000
 G40  C11   C5   C6    112.82  3.000
 G40  H5    C5   N4    107.79  3.000
 G40  C11   C5   N4    106.93  3.000
 G40  C6    C5   N4    112.66  3.000
 G40  C13   C6   C8    108.63  3.000
 G40  C13   C6   C7    108.97  3.000
 G40  C8    C6   C7    109.56  3.000
 G40  C13   C6   C5    108.14  3.000
 G40  C8    C6   C5    109.41  3.000
 G40  C7    C6   C5    112.06  3.000
 G40  H73C  C7   H72C  107.29  3.000
 G40  H73C  C7   H71C  108.04  3.000
 G40  H72C  C7   H71C  107.59  3.000
 G40  H73C  C7   C6    111.63  3.000
 G40  H72C  C7   C6    109.56  3.000
 G40  H71C  C7   C6    112.51  3.000
 G40  H83C  C8   H82C  107.25  3.000
 G40  H83C  C8   H81C  107.92  3.000
 G40  H82C  C8   H81C  107.39  3.000
 G40  H83C  C8   C6    112.41  3.000
 G40  H82C  C8   C6    110.03  3.000
 G40  H81C  C8   C6    111.61  3.000
 G40  H93C  C9   H92C  108.48  3.000
 G40  H93C  C9   H91C  108.44  3.000
 G40  H92C  C9   H91C  108.42  3.000
 G40  H93C  C9   N10   108.53  3.000
 G40  H92C  C9   N10   111.13  3.000
 G40  H91C  C9   N10   111.75  3.000
 G40  O12   C11  N10   122.82  3.000
 G40  O12   C11  C5    121.36  3.000
 G40  N10   C11  C5    115.81  3.000
 G40  H133  C13  H132  107.81  3.000
 G40  H133  C13  H131  108.11  3.000
 G40  H132  C13  H131  107.40  3.000
 G40  H133  C13  C6    111.42  3.000
 G40  H132  C13  C6    109.90  3.000
 G40  H131  C13  C6    112.02  3.000
 G40  H152  C15  H151  107.00  3.000
 G40  H152  C15  C16   110.25  3.000
 G40  H151  C15  C16   109.80  3.000
 G40  H152  C15  C1    108.11  3.000
 G40  H151  C15  C1    108.11  3.000
 G40  C16   C15  C1    113.35  3.000
 G40  C21   C16  C17   118.43  3.000
 G40  C21   C16  C15   120.82  3.000
 G40  C17   C16  C15   120.73  3.000
 G40  H17   C17  C18   119.58  3.000
 G40  H17   C17  C16   119.59  3.000
 G40  C18   C17  C16   120.83  3.000
 G40  H18   C18  C19   120.06  3.000
 G40  H18   C18  C17   119.76  3.000
 G40  C19   C18  C17   120.18  3.000
 G40  H19   C19  C20   120.17  3.000
 G40  H19   C19  C18   120.28  3.000
 G40  C20   C19  C18   119.54  3.000
 G40  H20   C20  C21   119.80  3.000
 G40  H20   C20  C19   120.11  3.000
 G40  C21   C20  C19   120.09  3.000
 G40  H21   C21  C20   119.50  3.000
 G40  H21   C21  C16   119.57  3.000
 G40  C20   C21  C16   120.93  3.000
 G40  H22   O22  C1    109.03  3.000
 G40  H232  C23  H231  105.91  3.000
 G40  H232  C23  C24   110.21  3.000
 G40  H231  C23  C24   109.29  3.000
 G40  H232  C23  C1    109.43  3.000
 G40  H231  C23  C1    108.06  3.000
 G40  C24   C23  C1    113.63  3.000
 G40  H242  C24  H241  106.80  3.000
 G40  H242  C24  C25   109.05  3.000
 G40  H241  C24  C25   108.71  3.000
 G40  H242  C24  C23   109.47  3.000
 G40  H241  C24  C23   110.82  3.000
 G40  C25   C24  C23   111.84  3.000
 G40  H252  C25  H251  106.63  3.000
 G40  H252  C25  N26   106.92  3.000
 G40  H251  C25  N26   111.41  3.000
 G40  H252  C25  C24   109.92  3.000
 G40  H251  C25  C24   110.09  3.000
 G40  N26   C25  C24   111.68  3.000
 G40  N43   N26  C27   110.06  3.000
 G40  N43   N26  C25   111.94  3.000
 G40  C27   N26  C25   113.19  3.000
 G40  H272  C27  H271  106.87  3.000
 G40  H272  C27  C28   110.74  3.000
 G40  H271  C27  C28   109.97  3.000
 G40  H272  C27  N26   107.12  3.000
 G40  H271  C27  N26   111.64  3.000
 G40  C28   C27  N26   110.41  3.000
 G40  C33   C28  C29   118.40  3.000
 G40  C33   C28  C27   120.29  3.000
 G40  C29   C28  C27   121.21  3.000
 G40  H29   C29  C30   119.29  3.000
 G40  H29   C29  C28   119.71  3.000
 G40  C30   C29  C28   120.99  3.000
 G40  H30   C30  C31   119.90  3.000
 G40  H30   C30  C29   119.41  3.000
 G40  C31   C30  C29   120.67  3.000
 G40  C56   C31  C32   120.67  3.000
 G40  C56   C31  C30   121.07  3.000
 G40  C32   C31  C30   118.26  3.000
 G40  H32   C32  C33   119.29  3.000
 G40  H32   C32  C31   119.86  3.000
 G40  C33   C32  C31   120.85  3.000
 G40  H33   C33  C32   119.51  3.000
 G40  H33   C33  C28   119.65  3.000
 G40  C32   C33  C28   120.83  3.000
 G40  C47   C35  C46   109.06  3.000
 G40  C47   C35  C45   108.73  3.000
 G40  C46   C35  C45   109.43  3.000
 G40  C47   C35  C41   107.98  3.000
 G40  C46   C35  C41   109.00  3.000
 G40  C45   C35  C41   112.58  3.000
 G40  H363  C36  H362  108.80  3.000
 G40  H363  C36  H361  109.36  3.000
 G40  H362  C36  H361  109.28  3.000
 G40  H363  C36  O37   105.93  3.000
 G40  H362  C36  O37   111.84  3.000
 G40  H361  C36  O37   111.53  3.000
 G40  C38   O37  C36   116.80  3.000
 G40  H40   N40  C41   117.50  3.000
 G40  H40   N40  C38   118.18  3.000
 G40  C41   N40  C38   122.97  3.000
 G40  H41   C41  C42   109.16  3.000
 G40  H41   C41  N40   106.82  3.000
 G40  C42   C41  N40   106.77  3.000
 G40  H41   C41  C35   106.87  3.000
 G40  C42   C41  C35   113.84  3.000
 G40  N40   C41  C35   113.14  3.000
 G40  O44   C42  N43   124.19  3.000
 G40  O44   C42  C41   121.58  3.000
 G40  N43   C42  C41   114.21  3.000
 G40  H43   N43  C42   119.41  3.000
 G40  H43   N43  N26   118.16  3.000
 G40  C42   N43  N26   121.27  3.000
 G40  H463  C46  H462  107.04  3.000
 G40  H463  C46  H461  107.89  3.000
 G40  H462  C46  H461  107.53  3.000
 G40  H463  C46  C35   112.13  3.000
 G40  H462  C46  C35   110.16  3.000
 G40  H461  C46  C35   111.86  3.000
 G40  H473  C47  H472  107.73  3.000
 G40  H473  C47  H471  108.09  3.000
 G40  H472  C47  H471  107.60  3.000
 G40  H473  C47  C35   111.73  3.000
 G40  H472  C47  C35   109.95  3.000
 G40  H471  C47  C35   111.57  3.000
 G40  C58   S54  C55    91.89  3.000
 G40  H55   C55  C56   127.85  3.000
 G40  H55   C55  S54   120.03  3.000
 G40  C56   C55  S54   112.12  3.000
 G40  C57   C56  C55   111.48  3.000
 G40  C57   C56  C31   124.03  3.000
 G40  C55   C56  C31   124.49  3.000
 G40  H57   C57  C58   123.14  3.000
 G40  H57   C57  C56   123.79  3.000
 G40  C58   C57  C56   113.05  3.000
 G40  H58   C58  C57   127.98  3.000
 G40  H58   C58  S54   120.56  3.000
 G40  C57   C58  S54   111.46  3.000
 G40  H10   N10  C11   119.39  3.000
 G40  H10   N10  C9    118.29  3.000
 G40  C11   N10  C9    122.33  3.000
 G40  H453  C45  H452  107.22  3.000
 G40  H453  C45  H451  108.07  3.000
 G40  H452  C45  H451  107.50  3.000
 G40  H453  C45  C35   111.77  3.000
 G40  H452  C45  C35   109.47  3.000
 G40  H451  C45  C35   112.57  3.000
 G40  N40   C38  O39   125.55  3.000
 G40  N40   C38  O37   110.52  3.000
 G40  O39   C38  O37   123.92  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
 G40  CONST_01  C19   C18  C17  C16     0.00   0.0  0
 G40  CONST_02  C19   C20  C21  C16     0.00   0.0  0
 G40  CONST_03  C20   C21  C16  C17     0.00   0.0  0
 G40  CONST_04  C20   C19  C18  C17     0.00   0.0  0
 G40  CONST_05  C21   C16  C17  C18     0.00   0.0  0
 G40  CONST_06  C21   C20  C19  C18     0.00   0.0  0
 G40  CONST_07  C31   C30  C29  C28     0.00   0.0  0
 G40  CONST_08  C31   C32  C33  C28     0.00   0.0  0
 G40  CONST_09  C32   C33  C28  C29     0.00   0.0  0
 G40  CONST_10  C32   C31  C30  C29     0.00   0.0  0
 G40  CONST_11  C56   C31  C30  C29   180.00   0.0  0
 G40  CONST_12  C33   C28  C29  C30     0.00   0.0  0
 G40  CONST_13  C33   C32  C31  C30     0.00   0.0  0
 G40  CONST_16  S54   C55  C56  C31   180.00   0.0  0
 G40  CONST_17  C58   C57  C56  C31   180.00   0.0  0
 G40  CONST_20  C56   C31  C32  C33   180.00   0.0  0
 G40  CONST_21  C57   C56  C55  S54     0.00   0.0  0
 G40  CONST_22  C56   C57  C58  S54     0.00   0.0  0
 G40  CONST_23  C57   C58  S54  C55     0.00   0.0  0
 G40  CONST_24  C58   C57  C56  C55     0.00   0.0  0
 G40  CONST_25  C58   S54  C55  C56     0.00   0.0  0
 G40  CONST_26  C18   C17  C16  C15   180.00   0.0  0
 G40  CONST_27  C20   C21  C16  C15   180.00   0.0  0
 G40  CONST_28  C30   C29  C28  C27   180.00   0.0  0
 G40  CONST_29  C32   C33  C28  C27   180.00   0.0  0
 G40  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 G40  CONST_31  H20   C20  C21  C16   180.00   0.0  0
 G40  CONST_32  H21   C21  C16  C17   180.00   0.0  0
 G40  CONST_33  H19   C19  C18  C17   180.00   0.0  0
 G40  CONST_34  H17   C17  C18  C19   180.00   0.0  0
 G40  CONST_35  H30   C30  C29  C28   180.00   0.0  0
 G40  CONST_36  H32   C32  C33  C28   180.00   0.0  0
 G40  CONST_37  H33   C33  C28  C29   180.00   0.0  0
 G40  CONST_38  H29   C29  C30  C31   180.00   0.0  0
 G40  CONST_39  H55   C55  C56  C31     0.00   0.0  0
 G40  CONST_40  H57   C57  C56  C31     0.00   0.0  0
 G40  CONST_41  H58   C58  S54  C55   180.00   0.0  0
 G40  CONST_42  C5    N4   C2   C1    180.00   0.0  0
 G40  CONST_43  C5    N4   C2   O3      0.00   0.0  0
 G40  CONST_44  C9    N10  C11  C5    180.00   0.0  0
 G40  CONST_45  O12   C11  N10  C9      0.00   0.0  0
 G40  CONST_46  C41   C42  N43  N26   180.00   0.0  0
 G40  CONST_47  O44   C42  N43  N26     0.00   0.0  0
 G40  CONST_48  H4    N4   C2   C1      0.00   0.0  0
 G40  CONST_49  H10   N10  C11  C5      0.00   0.0  0
 G40  CONST_50  H43   N43  C42  C41     0.00   0.0  0
 G40  Var_01    C17   C16  C15  C1     86.20  30.0  2
 G40  Var_02    C29   C28  C27  N26   109.47  30.0  2
 G40  Var_03    C28   C27  N26  C25   178.76  30.0  3
 G40  Var_04    C25   C24  C23  C1    164.98  30.0  3
 G40  Var_05    N26   C25  C24  C23   178.93  30.0  3
 G40  Var_06    C27   N26  C25  C24  -171.35  30.0  3
 G40  Var_07    C42   N43  N26  C25  -123.98  30.0  2
 G40  Var_08    O39   C38  O37  C36     0.29  30.0  3
 G40  Var_09    C41   N40  C38  O37   173.58  30.0  2
 G40  Var_10    H71C  C7   C6   C5     63.31  30.0  3
 G40  Var_11    H81C  C8   C6   C5     54.60  30.0  3
 G40  Var_12    H131  C13  C6   C5     61.45  30.0  3
 G40  Var_13    H91C  C9   N10  C11   -66.10  30.0  3
 G40  Var_14    H361  C36  O37  C38   -65.69  30.0  3
 G40  Var_15    H451  C45  C35  C41    62.59  30.0  3
 G40  Var_16    H461  C46  C35  C41    52.87  30.0  3
 G40  Var_17    H471  C47  C35  C41    63.33  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
 G40  chir_01  C1   C15  O22  C23  positiv
 G40  chir_02  C5   N4   C6   C11  negativ
 G40  chir_03  C41  C35  N40  C42  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
 G40  plan-1  C31  0.020
 G40  plan-1  S54  0.020
 G40  plan-1  C55  0.020
 G40  plan-1  C56  0.020
 G40  plan-1  C57  0.020
 G40  plan-1  C58  0.020
 G40  plan-1  H55  0.020
 G40  plan-1  H58  0.020
 G40  plan-1  H57  0.020
 G40  plan-2  O37  0.020
 G40  plan-2  O39  0.020
 G40  plan-2  N40  0.020
 G40  plan-2  C38  0.020
 G40  plan-3  C15  0.020
 G40  plan-3  C16  0.020
 G40  plan-3  C17  0.020
 G40  plan-3  C18  0.020
 G40  plan-3  C19  0.020
 G40  plan-3  C20  0.020
 G40  plan-3  C21  0.020
 G40  plan-3  H17  0.020
 G40  plan-3  H21  0.020
 G40  plan-3  H18  0.020
 G40  plan-3  H19  0.020
 G40  plan-3  H20  0.020
 G40  plan-4  C27  0.020
 G40  plan-4  C28  0.020
 G40  plan-4  C29  0.020
 G40  plan-4  C30  0.020
 G40  plan-4  C31  0.020
 G40  plan-4  C32  0.020
 G40  plan-4  C33  0.020
 G40  plan-4  C56  0.020
 G40  plan-4  H29  0.020
 G40  plan-4  H33  0.020
 G40  plan-4  H30  0.020
 G40  plan-4  H32  0.020
 G40  plan-5  C1   0.020
 G40  plan-5  C2   0.020
 G40  plan-5  O3   0.020
 G40  plan-5  N4   0.020
 G40  plan-5  C5   0.020
 G40  plan-5  H4   0.020
 G40  plan-6  C5   0.020
 G40  plan-6  C9   0.020
 G40  plan-6  C11  0.020
 G40  plan-6  O12  0.020
 G40  plan-6  H10  0.020
 G40  plan-6  N10  0.020
 G40  plan-7  N26  0.020
 G40  plan-7  C41  0.020
 G40  plan-7  C42  0.020
 G40  plan-7  N43  0.020
 G40  plan-7  O44  0.020
 G40  plan-7  H43  0.020

