# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Nov 11 09:07:17 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Basis set: def2-TZVP
#   Method: D3BJ
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
#
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
 017  017  "(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE"  ligand  75  38  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method B3-LYP-D3BJ, basis set def2-TZVP with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_017
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
 017  N1    N  NH2   0  -0.455  20.5212  28.9087  14.0411
 017  C2    C  CR6   0   0.271  20.1291  27.6620  14.4514
 017  C3    C  CR16  0  -0.249  18.8881  27.1319  14.0542
 017  C4    C  CR16  0  -0.169  18.4727  25.8945  14.5063
 017  C5    C  CR6   0   0.033  19.2876  25.1511  15.3626
 017  C6    C  CR16  0  -0.188  20.5241  25.6636  15.7644
 017  C7    C  CR16  0  -0.245  20.9407  26.8999  15.3134
 017  S8    S  S     0   0.827  18.7323  23.6143  16.0027
 017  O9    O  OS    0  -0.537  17.6592  23.1408  15.1579
 017  O10   O  OS    0  -0.530  19.8795  22.7609  16.2179
 017  N11   N  N     0  -0.147  18.0704  23.9025  17.4907
 017  C12   C  CH2   0  -0.219  19.0145  24.1534  18.5972
 017  C13   C  CH1   0   0.036  18.5423  23.5884  19.9390
 017  C14   C  CH3   0  -0.397  18.3357  22.0767  19.8723
 017  C15   C  CH3   0  -0.385  19.5625  23.9640  21.0148
 017  C16   C  CH2   0  -0.203  16.8526  24.7273  17.5051
 017  C17   C  CH1   0   0.155  15.6410  24.0057  18.0942
 017  O18   O  OH1   0  -0.529  14.6589  25.0244  18.3018
 017  C19   C  CH1   0   0.021  15.1101  22.8525  17.2289
 017  N20   N  NH1   0  -0.303  14.1707  22.0528  18.0026
 017  C21   C  C     0   0.417  14.3870  20.7613  18.3155
 017  O22   O  O     0  -0.484  15.4053  20.1290  18.0849
 017  O23   O  O2    0  -0.341  13.3033  20.2462  18.9476
 017  C24   C  CR15  0   0.090  13.3333  18.8444  19.2815
 017  C25   C  CH2   0  -0.008  12.4401  18.6454  20.4915
 017  O26   O  O     0  -0.359  11.1167  18.5180  19.9671
 017  C27   C  CR15  0   0.126  11.1984  17.7916  18.7378
 017  O28   O  O2    0  -0.352  10.3185  18.3264  17.7897
 017  C29   C  CH2   0  -0.025  11.0530  19.2317  16.9374
 017  C30   C  CH2   0  -0.249  12.4370  18.6038  16.8243
 017  C31   C  CR15  0   0.052  12.6451  17.9765  18.2086
 017  C32   C  CH2   0  -0.212  14.4566  23.3189  15.9208
 017  C33   C  CR16  0  -0.253  12.5717  22.0151  14.8669
 017  C34   C  CR16  0  -0.139  12.0882  20.9645  14.0923
 017  C35   C  CR16  0  -0.153  12.9706  20.0491  13.5313
 017  C36   C  CR16  0  -0.133  14.3384  20.1947  13.7481
 017  C37   C  CR16  0  -0.225  14.8176  21.2501  14.5153
 017  C38   C  CR6   0   0.187  13.9396  22.1765  15.0844
 017  H11   H  HNH2  0   0.270  21.4971  29.1467  14.1233
 017  H12   H  HNH2  0   0.270  20.0570  29.3069  13.2403
 017  H3    H  HCR6  0   0.144  18.2579  27.7023  13.3830
 017  H4    H  HCR6  0   0.171  17.5208  25.4948  14.1855
 017  H6    H  HCR6  0   0.158  21.1643  25.0876  16.4181
 017  H7    H  HCR6  0   0.146  21.9036  27.2909  15.6184
 017  H121  H  HCH2  0   0.144  19.9611  23.6831  18.3410
 017  H122  H  HCH2  0   0.131  19.1828  25.2321  18.6879
 017  H13   H  HCH1  0   0.086  17.5939  24.0648  20.2037
 017  H141  H  HCH3  0   0.120  17.9844  21.6939  20.8325
 017  H142  H  HCH3  0   0.130  17.6068  21.8011  19.1103
 017  H143  H  HCH3  0   0.110  19.2774  21.5752  19.6310
 017  H151  H  HCH3  0   0.124  19.2382  23.6045  21.9930
 017  H152  H  HCH3  0   0.115  20.5361  23.5160  20.7967
 017  H153  H  HCH3  0   0.121  19.6942  25.0465  21.0769
 017  H161  H  HCH2  0   0.130  17.0424  25.6134  18.1134
 017  H162  H  HCH2  0   0.163  16.6179  25.0767  16.5013
 017  H17   H  HCH1  0   0.138  15.9213  23.5732  19.0559
 017  H18   H  HOH1  0   0.342  13.9894  24.6915  18.9117
 017  H19   H  HCH1  0   0.105  15.9513  22.2005  17.0049
 017  H20   H  HNH1  0   0.252  13.2422  22.4120  18.1657
 017  H24   H  HCR5  0   0.107  14.3630  18.5502  19.4590
 017  H251  H  HCH2  0   0.106  12.7338  17.7330  21.0227
 017  H252  H  HCH2  0   0.123  12.4625  19.4875  21.1805
 017  H27   H  HCR5  0   0.083  10.9027  16.7558  18.9177
 017  H291  H  HCH2  0   0.119  10.5172  19.2954  15.9936
 017  H292  H  HCH2  0   0.100  11.0982  20.2236  17.3940
 017  H301  H  HCH2  0   0.105  12.4283  17.8214  16.0653
 017  H302  H  HCH2  0   0.139  13.2019  19.3247  16.5482
 017  H31   H  HCR5  0   0.115  13.1636  17.0220  18.1488
 017  H321  H  HCH2  0   0.107  13.6371  23.9980  16.1597
 017  H322  H  HCH2  0   0.133  15.1955  23.8856  15.3540
 017  H34   H  HCR6  0   0.139  11.0220  20.8577  13.9357
 017  H35   H  HCR6  0   0.135  12.5972  19.2260  12.9350
 017  H36   H  HCR6  0   0.134  15.0336  19.4848  13.3167
 017  H37   H  HCR6  0   0.130  15.8827  21.3629  14.6743
 017  H33   H  HCR6  0   0.129  11.8782  22.7211  15.3088

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
 017  N1   C2    single    1.370  0.020  1.370
 017  N1   H11   single    0.890  0.020  1.040
 017  N1   H12   single    0.890  0.020  1.040
 017  C2   C3    aromatic  1.407  0.020  1.407
 017  C2   C7    aromatic  1.408  0.020  1.408
 017  C3   C4    aromatic  1.381  0.020  1.381
 017  C3   H3    single    0.930  0.020  1.080
 017  C4   C5    aromatic  1.396  0.020  1.396
 017  C4   H4    single    0.930  0.020  1.080
 017  C5   C6    aromatic  1.397  0.020  1.397
 017  C5   S8    single    1.755  0.020  1.755
 017  C6   C7    aromatic  1.380  0.020  1.380
 017  C6   H6    single    0.930  0.020  1.080
 017  C7   H7    single    0.930  0.020  1.080
 017  S8   O9    double    1.445  0.020  1.445
 017  S8   O10   double    1.446  0.020  1.446
 017  S8   N11   single    1.654  0.020  1.654
 017  N11  C12   single    1.476  0.020  1.476
 017  N11  C16   single    1.471  0.020  1.471
 017  C12  C13   single    1.531  0.020  1.531
 017  C12  H121  single    0.970  0.020  1.090
 017  C12  H122  single    0.970  0.020  1.090
 017  C13  C14   single    1.527  0.020  1.527
 017  C13  C15   single    1.529  0.020  1.529
 017  C13  H13   single    0.970  0.020  1.090
 017  C14  H141  single    0.970  0.020  1.090
 017  C14  H142  single    0.970  0.020  1.090
 017  C14  H143  single    0.970  0.020  1.090
 017  C15  H151  single    0.970  0.020  1.090
 017  C15  H152  single    0.970  0.020  1.090
 017  C15  H153  single    0.970  0.020  1.090
 017  C16  C17   single    1.528  0.020  1.528
 017  C16  H161  single    0.970  0.020  1.090
 017  C16  H162  single    0.970  0.020  1.090
 017  C17  O18   single    1.430  0.020  1.430
 017  C17  C19   single    1.536  0.020  1.536
 017  C17  H17   single    0.970  0.020  1.090
 017  O18  H18   single    0.850  0.020  0.980
 017  C19  N20   single    1.456  0.020  1.456
 017  C19  C32   single    1.535  0.020  1.535
 017  C19  H19   single    0.970  0.020  1.090
 017  N20  C21   single    1.346  0.020  1.346
 017  N20  H20   single    0.860  0.020  1.020
 017  C21  O22   double    1.221  0.020  1.221
 017  C21  O23   single    1.356  0.020  1.356
 017  O23  C24   single    1.441  0.020  1.441
 017  C24  C25   single    1.517  0.020  1.517
 017  C24  C31   single    1.542  0.020  1.542
 017  C24  H24   single    0.970  0.020  1.090
 017  C25  O26   single    1.429  0.020  1.429
 017  C25  H251  single    0.970  0.020  1.090
 017  C25  H252  single    0.970  0.020  1.090
 017  O26  C27   single    1.430  0.020  1.430
 017  C27  O28   single    1.400  0.020  1.400
 017  C27  C31   single    1.551  0.020  1.551
 017  C27  H27   single    0.970  0.020  1.090
 017  O28  C29   single    1.444  0.020  1.444
 017  C29  C30   single    1.524  0.020  1.524
 017  C29  H291  single    0.970  0.020  1.090
 017  C29  H292  single    0.970  0.020  1.090
 017  C30  C31   single    1.534  0.020  1.534
 017  C30  H301  single    0.970  0.020  1.090
 017  C30  H302  single    0.970  0.020  1.090
 017  C31  H31   single    0.970  0.020  1.090
 017  C32  C38   single    1.507  0.020  1.507
 017  C32  H321  single    0.970  0.020  1.090
 017  C32  H322  single    0.970  0.020  1.090
 017  C33  C34   aromatic  1.392  0.020  1.392
 017  C33  C38   aromatic  1.395  0.020  1.395
 017  C33  H33   single    0.930  0.020  1.080
 017  C34  C35   aromatic  1.390  0.020  1.390
 017  C34  H34   single    0.930  0.020  1.080
 017  C35  C36   aromatic  1.393  0.020  1.393
 017  C35  H35   single    0.930  0.020  1.080
 017  C36  C37   aromatic  1.390  0.020  1.390
 017  C36  H36   single    0.930  0.020  1.080
 017  C37  C38   aromatic  1.397  0.020  1.397
 017  C37  H37   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
 017  H12   N1   H11   114.68  3.000
 017  H12   N1   C2    117.76  3.000
 017  H11   N1   C2    117.88  3.000
 017  C7    C2   C3    118.52  3.000
 017  C7    C2   N1    120.73  3.000
 017  C3    C2   N1    120.72  3.000
 017  H3    C3   C4    119.97  3.000
 017  H3    C3   C2    119.33  3.000
 017  C4    C3   C2    120.69  3.000
 017  H4    C4   C5    119.92  3.000
 017  H4    C4   C3    119.93  3.000
 017  C5    C4   C3    120.14  3.000
 017  S8    C5   C6    119.75  3.000
 017  S8    C5   C4    120.35  3.000
 017  C6    C5   C4    119.83  3.000
 017  H6    C6   C7    119.73  3.000
 017  H6    C6   C5    120.16  3.000
 017  C7    C6   C5    120.10  3.000
 017  H7    C7   C6    119.97  3.000
 017  H7    C7   C2    119.31  3.000
 017  C6    C7   C2    120.72  3.000
 017  N11   S8   O10   106.65  3.000
 017  N11   S8   O9    106.61  3.000
 017  O10   S8   O9    118.86  3.000
 017  N11   S8   C5    107.59  3.000
 017  O10   S8   C5    108.66  3.000
 017  O9    S8   C5    107.97  3.000
 017  C16   N11  C12   115.27  3.000
 017  C16   N11  S8    115.97  3.000
 017  C12   N11  S8    116.62  3.000
 017  H122  C12  H121  108.16  3.000
 017  H122  C12  C13   109.77  3.000
 017  H121  C12  C13   108.39  3.000
 017  H122  C12  N11   109.13  3.000
 017  H121  C12  N11   107.85  3.000
 017  C13   C12  N11   113.40  3.000
 017  H13   C13  C15   107.53  3.000
 017  H13   C13  C14   108.93  3.000
 017  C15   C13  C14   111.35  3.000
 017  H13   C13  C12   108.59  3.000
 017  C15   C13  C12   108.67  3.000
 017  C14   C13  C12   111.64  3.000
 017  H143  C14  H142  107.79  3.000
 017  H143  C14  H141  108.08  3.000
 017  H142  C14  H141  108.13  3.000
 017  H143  C14  C13   110.30  3.000
 017  H142  C14  C13   111.80  3.000
 017  H141  C14  C13   110.62  3.000
 017  H153  C15  H152  108.05  3.000
 017  H153  C15  H151  108.14  3.000
 017  H152  C15  H151  107.96  3.000
 017  H153  C15  C13   111.33  3.000
 017  H152  C15  C13   110.67  3.000
 017  H151  C15  C13   110.57  3.000
 017  H162  C16  H161  106.91  3.000
 017  H162  C16  C17   109.64  3.000
 017  H161  C16  C17   107.84  3.000
 017  H162  C16  N11   110.46  3.000
 017  H161  C16  N11   108.46  3.000
 017  C17   C16  N11   113.29  3.000
 017  H17   C17  C19   106.72  3.000
 017  H17   C17  O18   109.32  3.000
 017  C19   C17  O18   112.28  3.000
 017  H17   C17  C16   108.86  3.000
 017  C19   C17  C16   114.28  3.000
 017  O18   C17  C16   105.31  3.000
 017  H18   O18  C17   108.81  3.000
 017  H19   C19  C32   109.63  3.000
 017  H19   C19  N20   106.21  3.000
 017  C32   C19  N20   110.18  3.000
 017  H19   C19  C17   107.38  3.000
 017  C32   C19  C17   113.52  3.000
 017  N20   C19  C17   109.62  3.000
 017  H20   N20  C21   116.86  3.000
 017  H20   N20  C19   118.95  3.000
 017  C21   N20  C19   123.14  3.000
 017  O23   C21  O22   123.91  3.000
 017  O23   C21  N20   110.14  3.000
 017  O22   C21  N20   125.94  3.000
 017  C24   O23  C21   117.44  3.000
 017  H24   C24  C31   112.62  3.000
 017  H24   C24  C25   113.11  3.000
 017  C31   C24  C25   102.61  3.000
 017  H24   C24  O23   108.74  3.000
 017  C31   C24  O23   112.14  3.000
 017  C25   C24  O23   107.46  3.000
 017  H252  C25  H251  109.38  3.000
 017  H252  C25  O26   108.68  3.000
 017  H251  C25  O26   110.60  3.000
 017  H252  C25  C24   113.04  3.000
 017  H251  C25  C24   109.76  3.000
 017  O26   C25  C24   105.32  3.000
 017  C27   O26  C25   107.92  3.000
 017  H27   C27  C31   114.94  3.000
 017  H27   C27  O28   107.68  3.000
 017  C31   C27  O28   108.03  3.000
 017  H27   C27  O26   108.94  3.000
 017  C31   C27  O26   106.61  3.000
 017  O28   C27  O26   110.63  3.000
 017  C29   O28  C27   108.64  3.000
 017  H292  C29  H291  109.27  3.000
 017  H292  C29  C30   111.55  3.000
 017  H291  C29  C30   114.03  3.000
 017  H292  C29  O28   110.09  3.000
 017  H291  C29  O28   107.36  3.000
 017  C30   C29  O28   104.32  3.000
 017  H302  C30  H301  107.75  3.000
 017  H302  C30  C31   113.90  3.000
 017  H301  C30  C31   109.63  3.000
 017  H302  C30  C29   112.63  3.000
 017  H301  C30  C29   109.88  3.000
 017  C31   C30  C29   102.98  3.000
 017  H31   C31  C30   111.96  3.000
 017  H31   C31  C27   111.02  3.000
 017  C30   C31  C27   103.30  3.000
 017  H31   C31  C24   108.62  3.000
 017  C30   C31  C24   117.27  3.000
 017  C27   C31  C24   104.23  3.000
 017  H322  C32  H321  107.43  3.000
 017  H322  C32  C38   109.75  3.000
 017  H321  C32  C38   109.62  3.000
 017  H322  C32  C19   108.21  3.000
 017  H321  C32  C19   108.81  3.000
 017  C38   C32  C19   112.87  3.000
 017  H33   C33  C38   119.25  3.000
 017  H33   C33  C34   119.76  3.000
 017  C38   C33  C34   120.99  3.000
 017  H34   C34  C35   120.12  3.000
 017  H34   C34  C33   119.80  3.000
 017  C35   C34  C33   120.08  3.000
 017  H35   C35  C36   120.26  3.000
 017  H35   C35  C34   120.27  3.000
 017  C36   C35  C34   119.47  3.000
 017  H36   C36  C37   119.75  3.000
 017  H36   C36  C35   119.99  3.000
 017  C37   C36  C35   120.26  3.000
 017  H37   C37  C38   119.28  3.000
 017  H37   C37  C36   119.95  3.000
 017  C38   C37  C36   120.77  3.000
 017  C37   C38  C33   118.42  3.000
 017  C37   C38  C32   120.86  3.000
 017  C33   C38  C32   120.71  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
 017  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 017  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 017  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 017  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 017  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 017  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 017  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 017  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 017  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 017  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 017  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 017  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 017  CONST_13  C4    C3   C2   N1    180.00   0.0  0
 017  CONST_14  C6    C7   C2   N1    180.00   0.0  0
 017  CONST_15  S8    C5   C4   C3    180.00   0.0  0
 017  CONST_16  S8    C5   C6   C7    180.00   0.0  0
 017  CONST_17  C34   C33  C38  C32   180.00   0.0  0
 017  CONST_18  C36   C37  C38  C32   180.00   0.0  0
 017  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 017  CONST_20  H6    C6   C7   C2    180.00   0.0  0
 017  CONST_21  H7    C7   C2   C3    180.00   0.0  0
 017  CONST_22  H6    C6   C5   C4    180.00   0.0  0
 017  CONST_23  H3    C3   C4   C5    180.00   0.0  0
 017  CONST_24  H7    C7   C6   C5    180.00   0.0  0
 017  CONST_25  H4    C4   C5   C6    180.00   0.0  0
 017  CONST_26  H3    C3   C2   C7    180.00   0.0  0
 017  CONST_27  H35   C35  C34  C33   180.00   0.0  0
 017  CONST_28  H37   C37  C38  C33   180.00   0.0  0
 017  CONST_29  H36   C36  C35  C34   180.00   0.0  0
 017  CONST_30  H33   C33  C34  C35   180.00   0.0  0
 017  CONST_31  H37   C37  C36  C35   180.00   0.0  0
 017  CONST_32  H34   C34  C35  C36   180.00   0.0  0
 017  CONST_33  H35   C35  C36  C37   180.00   0.0  0
 017  CONST_34  H33   C33  C38  C37   180.00   0.0  0
 017  CONST_35  H34   C34  C33  C38   180.00   0.0  0
 017  CONST_36  H36   C36  C37  C38   180.00   0.0  0
 017  Var_01    C27   O26  C25  C24    36.89  30.0  1
 017  Var_02    C30   C29  O28  C27    34.45  30.0  1
 017  Var_03    C31   C30  C29  O28   -34.77  30.0  1
 017  Var_04    H251  C25  O26  C27   -81.62  30.0  1
 017  Var_05    H252  C25  O26  C27   158.29  30.0  1
 017  Var_06    H291  C29  O28  C27   155.79  30.0  1
 017  Var_07    H292  C29  O28  C27   -85.36  30.0  1
 017  Var_08    H301  C30  C29  O28    81.97  30.0  1
 017  Var_09    H302  C30  C29  O28  -157.90  30.0  1
 017  Var_10    H291  C29  C30  C31  -151.58  30.0  1
 017  Var_11    H292  C29  C30  C31    84.05  30.0  1
 017  Var_12    O9    S8   C5   C4     19.64  30.0  2
 017  Var_13    O10   S8   C5   C4    149.82  30.0  2
 017  Var_14    N11   S8   C5   C4    -95.07  30.0  2
 017  Var_15    O9    S8   C5   C6   -163.52  30.0  2
 017  Var_16    O10   S8   C5   C6    -33.33  30.0  2
 017  Var_17    N11   S8   C5   C6     81.77  30.0  2
 017  Var_18    C33   C38  C32  C19   113.59  30.0  2
 017  Var_19    C37   C38  C32  C19   -66.04  30.0  2
 017  Var_20    H321  C32  C38  C33    -7.86  30.0  1
 017  Var_21    H322  C32  C38  C33  -125.63  30.0  1
 017  Var_22    H321  C32  C38  C37   172.51  30.0  1
 017  Var_23    H322  C32  C38  C37    54.74  30.0  1
 017  Var_24    C12   N11  S8   C5    -75.51  30.0  3
 017  Var_25    C16   N11  S8   C5     65.32  30.0  3
 017  Var_26    C24   O23  C21  N20   176.27  30.0  3
 017  Var_27    C24   O23  C21  O22    -4.32  30.0  3
 017  Var_28    C13   C12  N11  S8   -144.74  30.0  3
 017  Var_29    C17   C16  N11  S8    119.66  30.0  3
 017  Var_30    C12   N11  S8   O9    168.87  30.0  3
 017  Var_31    C16   N11  S8   O9    -50.29  30.0  3
 017  Var_32    C12   N11  S8   O10    40.93  30.0  3
 017  Var_33    C16   N11  S8   O10  -178.24  30.0  3
 017  Var_34    C14   C13  C12  N11    59.42  30.0  3
 017  Var_35    C15   C13  C12  N11  -177.39  30.0  3
 017  Var_36    C17   C16  N11  C12   -98.97  30.0  3
 017  Var_37    C16   N11  C12  C13    74.16  30.0  1
 017  Var_38    O22   C21  N20  C19     5.36  30.0  2
 017  Var_39    O23   C21  N20  C19  -175.25  30.0  2
 017  Var_40    H121  C12  N11  S8    -24.71  30.0  3
 017  Var_41    H122  C12  N11  S8     92.56  30.0  3
 017  Var_42    H161  C16  N11  S8   -120.64  30.0  3
 017  Var_43    H162  C16  N11  S8     -3.78  30.0  3
 017  Var_44    H13   C13  C12  N11   -60.69  30.0  3
 017  Var_45    H161  C16  N11  C12    20.72  30.0  3
 017  Var_46    H162  C16  N11  C12   137.58  30.0  3
 017  Var_47    H141  C14  C13  C12  -179.12  30.0  3
 017  Var_48    H142  C14  C13  C12   -58.56  30.0  3
 017  Var_49    H143  C14  C13  C12    61.37  30.0  3
 017  Var_50    H151  C15  C13  C12   178.08  30.0  3
 017  Var_51    H152  C15  C13  C12   -62.35  30.0  3
 017  Var_52    H153  C15  C13  C12    57.84  30.0  3
 017  Var_53    H121  C12  C13  C14   -60.31  30.0  2
 017  Var_54    H122  C12  C13  C14  -178.24  30.0  2
 017  Var_55    H151  C15  C13  C14   -58.55  30.0  3
 017  Var_56    H152  C15  C13  C14    61.02  30.0  3
 017  Var_57    H153  C15  C13  C14  -178.79  30.0  3
 017  Var_58    H121  C12  C13  C15    62.89  30.0  2
 017  Var_59    H122  C12  C13  C15   -55.04  30.0  2
 017  Var_60    H141  C14  C13  C15    59.22  30.0  3
 017  Var_61    H142  C14  C13  C15   179.78  30.0  3
 017  Var_62    H143  C14  C13  C15   -60.30  30.0  3
 017  Var_63    H121  C12  N11  C16  -165.81  30.0  3
 017  Var_64    H122  C12  N11  C16   -48.54  30.0  3
 017  Var_65    H20   N20  C21  O22   173.49  30.0  1
 017  Var_66    H20   N20  C21  O23    -7.11  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
 017  chir_01  C17  C16  O18  C19  negativ
 017  chir_02  C19  N20  C32  C17  negativ
 017  chir_03  C24  O23  C31  C25  positiv
 017  chir_04  C27  O26  O28  C31  negativ
 017  chir_05  C31  C30  C27  C24  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
 017  plan-1  N1   0.020
 017  plan-1  C2   0.020
 017  plan-1  C3   0.020
 017  plan-1  C4   0.020
 017  plan-1  C5   0.020
 017  plan-1  C6   0.020
 017  plan-1  C7   0.020
 017  plan-1  S8   0.020
 017  plan-1  H3   0.020
 017  plan-1  H4   0.020
 017  plan-1  H6   0.020
 017  plan-1  H7   0.020
 017  plan-2  C32  0.020
 017  plan-2  C33  0.020
 017  plan-2  C34  0.020
 017  plan-2  C35  0.020
 017  plan-2  C36  0.020
 017  plan-2  C37  0.020
 017  plan-2  C38  0.020
 017  plan-2  H34  0.020
 017  plan-2  H35  0.020
 017  plan-2  H36  0.020
 017  plan-2  H37  0.020
 017  plan-2  H33  0.020
 017  plan-3  N1   0.020
 017  plan-3  C2   0.020
 017  plan-3  H11  0.020
 017  plan-3  H12  0.020
 017  plan-4  N20  0.020
 017  plan-4  C21  0.020
 017  plan-4  O22  0.020
 017  plan-4  O23  0.020

