# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 14:47:43 2021
#   Inital geometry file: a 190 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
#
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
 X71  X71  'tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  80  39  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X71
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
 X71  C14  C  CH2   0  -0.512  -24.5564  -19.7122   -5.6814
 X71  C15  C  CR6   0   0.135  -25.8499  -19.6953   -6.4471
 X71  C17  C  CR16  0  -0.239  -27.1121  -20.2593   -8.4330
 X71  C21  C  C     0   0.568  -22.1819  -18.9898   -5.5676
 X71  C20  C  CR16  0  -0.311  -26.9812  -19.0654   -5.9362
 X71  C19  C  CR16  0  -0.240  -28.1657  -19.0292   -6.6617
 X71  C18  C  CR16  0  -0.271  -28.2346  -19.6257   -7.9130
 X71  C16  C  CR16  0  -0.301  -25.9323  -20.2921   -7.7045
 X71  C13  C  CH1   0  -0.394  -23.5022  -18.7626   -6.2899
 X71  C12  C  CH2   0  -0.543  -23.9402  -17.3108   -6.1814
 X71  C10  C  CH2   0  -0.545  -22.7152  -16.6832   -8.6123
 X71  C01  C  CH3   0  -0.672  -26.7558  -13.5275  -10.6676
 X71  C02  C  CT    0   0.189  -25.5729  -12.5840  -10.8490
 X71  C03  C  CH3   0  -0.670  -25.2324  -12.3709  -12.3190
 X71  C04  C  CH3   0  -0.659  -25.8770  -11.2427  -10.1925
 X71  C06  C  C     0   0.764  -23.8247  -14.2222  -10.3678
 X71  C09  C  CH1   0  -0.086  -22.0304  -15.6423   -9.4976
 X71  C24  C  CH2   0  -0.271  -21.4810  -20.5515   -7.3924
 X71  C25  C  CH2   0  -0.456  -20.4970  -21.7049   -7.4998
 X71  C26  C  CH2   0  -0.535  -20.7755  -22.6072   -8.7046
 X71  C27  C  CR6   0   0.049  -20.6436  -21.9162  -10.0316
 X71  C28  C  CR16  0  -0.099  -19.4379  -21.9338  -10.7273
 X71  C30  C  CR16  0  -0.072  -20.2583  -20.6844  -12.4401
 X71  C31  C  CR16  0  -0.307  -21.5049  -20.5964  -11.8404
 X71  C32  C  CR16  0  -0.197  -21.6985  -21.2305  -10.6238
 X71  C33  C  CH2   0  -0.529  -20.5806  -15.3597   -9.0811
 X71  C34  C  CR6   0   0.116  -19.7446  -16.6088   -9.0448
 X71  C35  C  CR16  0  -0.302  -19.3199  -17.2025  -10.2324
 X71  C36  C  CR16  0  -0.218  -18.5762  -18.3727  -10.2168
 X71  C37  C  CR16  0  -0.263  -18.2393  -18.9685   -9.0081
 X71  C38  C  CR16  0  -0.243  -18.6536  -18.3848   -7.8197
 X71  C39  C  CR16  0  -0.291  -19.4032  -17.2158   -7.8394
 X71  N08  N  NH1   0  -0.654  -22.7607  -14.3963   -9.5517
 X71  N29  N  N     0  -0.404  -19.2415  -21.3459  -11.8999
 X71  O05  O  O2    0  -0.504  -24.4125  -13.0547  -10.1121
 X71  O07  O  O     0  -0.518  -24.1677  -15.0183  -11.2188
 X71  O22  O  O     0  -0.497  -21.9519  -18.4489   -4.4942
 X71  S11  S  S2    0  -0.025  -22.7508  -16.1378   -6.8795
 X71  H1   H  HCH2  0   0.269  -24.1532  -20.7292   -5.6678
 X71  H2   H  HCH2  0   0.265  -24.7302  -19.4308   -4.6400
 X71  H3   H  HCR6  0   0.255  -27.1578  -20.7326   -9.4054
 X71  H4   H  HCR6  0   0.251  -26.9355  -18.5970   -4.9597
 X71  H5   H  HCR6  0   0.255  -29.0346  -18.5341   -6.2475
 X71  H6   H  HCR6  0   0.255  -29.1568  -19.6022   -8.4791
 X71  H7   H  HCR6  0   0.240  -25.0644  -20.7934   -8.1201
 X71  H8   H  HCH1  0   0.266  -23.4065  -19.0093   -7.3498
 X71  H9   H  HCH2  0   0.281  -24.0578  -17.0207   -5.1362
 X71  H10  H  HCH2  0   0.282  -24.9057  -17.1711   -6.6698
 X71  H11  H  HCH2  0   0.279  -23.7377  -16.8473   -8.9593
 X71  H12  H  HCH2  0   0.267  -22.1736  -17.6269   -8.6975
 X71  H13  H  HCH3  0   0.235  -26.9555  -13.7042   -9.6094
 X71  H14  H  HCH3  0   0.234  -27.6473  -13.0710  -11.0988
 X71  H15  H  HCH3  0   0.247  -26.6029  -14.4867  -11.1570
 X71  H16  H  HCH3  0   0.234  -24.3654  -11.7168  -12.4269
 X71  H17  H  HCH3  0   0.246  -25.0325  -13.3050  -12.8386
 X71  H18  H  HCH3  0   0.234  -26.0737  -11.8859  -12.8153
 X71  H19  H  HCH3  0   0.238  -25.0342  -10.5565  -10.2853
 X71  H20  H  HCH3  0   0.231  -26.7384  -10.7817  -10.6758
 X71  H21  H  HCH3  0   0.237  -26.1117  -11.3604   -9.1335
 X71  H22  H  HCH1  0   0.273  -22.0120  -16.0585  -10.5072
 X71  H23  H  HCH2  0   0.251  -21.3393  -19.8593   -8.2289
 X71  H24  H  HCH2  0   0.232  -22.4939  -20.9578   -7.4639
 X71  H25  H  HCH2  0   0.249  -20.5642  -22.3150   -6.5955
 X71  H26  H  HCH2  0   0.245  -19.4754  -21.3183   -7.5511
 X71  H27  H  HCH2  0   0.252  -21.7805  -23.0278   -8.6106
 X71  H28  H  HCH2  0   0.261  -20.0826  -23.4501   -8.6674
 X71  H29  H  HCR6  0   0.253  -18.5894  -22.4676  -10.3073
 X71  H30  H  HCR6  0   0.259  -20.0748  -20.2071  -13.3964
 X71  H31  H  HCR6  0   0.267  -22.3057  -20.0509  -12.3204
 X71  H32  H  HCR6  0   0.259  -22.6710  -21.2005  -10.1449
 X71  H33  H  HCH2  0   0.253  -20.5606  -14.8691   -8.1034
 X71  H34  H  HCH2  0   0.269  -20.1606  -14.6457   -9.7935
 X71  H35  H  HCR6  0   0.243  -19.5706  -16.7430  -11.1820
 X71  H36  H  HCR6  0   0.245  -18.2566  -18.8189  -11.1483
 X71  H37  H  HCR6  0   0.246  -17.6521  -19.8777   -8.9947
 X71  H38  H  HCR6  0   0.250  -18.3923  -18.8364   -6.8710
 X71  H39  H  HCR6  0   0.241  -19.7373  -16.7782   -6.9066
 X71  H40  H  HNH1  0   0.393  -22.6411  -13.7473   -8.7892
 X71  H41  H  HNH1  0   0.391  -20.4559  -20.0004   -5.6313
 X71  N23  N  NH1   0  -0.623  -21.3237  -19.8588   -6.1280

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
 X71  C36  C37  aromatic  1.389  0.020  1.389
 X71  C36  C35  aromatic  1.387  0.020  1.387
 X71  C01  C02  single    1.524  0.020  1.524
 X71  C31  C30  aromatic  1.386  0.020  1.386
 X71  C31  C32  aromatic  1.386  0.020  1.386
 X71  C30  N29  aromatic  1.328  0.020  1.328
 X71  C03  C02  single    1.524  0.020  1.524
 X71  C37  C38  aromatic  1.387  0.020  1.387
 X71  C35  C34  aromatic  1.394  0.020  1.394
 X71  C02  C04  single    1.524  0.020  1.524
 X71  C02  O05  single    1.453  0.020  1.453
 X71  C32  C27  aromatic  1.391  0.020  1.391
 X71  O07  C06  double    1.215  0.020  1.215
 X71  N29  C28  aromatic  1.326  0.020  1.326
 X71  C38  C39  aromatic  1.389  0.020  1.389
 X71  C06  O05  single    1.332  0.020  1.332
 X71  C06  N08  single    1.352  0.020  1.352
 X71  C34  C39  aromatic  1.392  0.020  1.392
 X71  C34  C33  single    1.503  0.020  1.503
 X71  C27  C28  aromatic  1.392  0.020  1.392
 X71  C27  C26  single    1.502  0.020  1.502
 X71  C09  N08  single    1.445  0.020  1.445
 X71  C09  C33  single    1.535  0.020  1.535
 X71  C09  C10  single    1.528  0.020  1.528
 X71  C10  S11  single    1.817  0.020  1.817
 X71  C26  C25  single    1.531  0.020  1.531
 X71  C24  C25  single    1.520  0.020  1.520
 X71  C24  N23  single    1.450  0.020  1.450
 X71  S11  C12  single    1.810  0.020  1.810
 X71  C17  C16  aromatic  1.387  0.020  1.387
 X71  C17  C18  aromatic  1.390  0.020  1.390
 X71  C16  C15  aromatic  1.394  0.020  1.394
 X71  N23  C21  single    1.344  0.020  1.344
 X71  C13  C12  single    1.520  0.020  1.520
 X71  C13  C21  single    1.522  0.020  1.522
 X71  C13  C14  single    1.544  0.020  1.544
 X71  C18  C19  aromatic  1.388  0.020  1.388
 X71  C21  O22  double    1.224  0.020  1.224
 X71  C15  C14  single    1.503  0.020  1.503
 X71  C15  C20  aromatic  1.392  0.020  1.392
 X71  C19  C20  aromatic  1.390  0.020  1.390
 X71  C14  H1   single    0.970  0.020  1.090
 X71  C14  H2   single    0.970  0.020  1.090
 X71  C17  H3   single    0.930  0.020  1.080
 X71  C20  H4   single    0.930  0.020  1.080
 X71  C19  H5   single    0.930  0.020  1.080
 X71  C18  H6   single    0.930  0.020  1.080
 X71  C16  H7   single    0.930  0.020  1.080
 X71  C13  H8   single    0.970  0.020  1.090
 X71  C12  H9   single    0.970  0.020  1.090
 X71  C12  H10  single    0.970  0.020  1.090
 X71  C10  H11  single    0.970  0.020  1.090
 X71  C10  H12  single    0.970  0.020  1.090
 X71  C01  H13  single    0.970  0.020  1.090
 X71  C01  H14  single    0.970  0.020  1.090
 X71  C01  H15  single    0.970  0.020  1.090
 X71  C03  H16  single    0.970  0.020  1.090
 X71  C03  H17  single    0.970  0.020  1.090
 X71  C03  H18  single    0.970  0.020  1.090
 X71  C04  H19  single    0.970  0.020  1.090
 X71  C04  H20  single    0.970  0.020  1.090
 X71  C04  H21  single    0.970  0.020  1.090
 X71  C09  H22  single    0.970  0.020  1.090
 X71  C24  H23  single    0.970  0.020  1.090
 X71  C24  H24  single    0.970  0.020  1.090
 X71  C25  H25  single    0.970  0.020  1.090
 X71  C25  H26  single    0.970  0.020  1.090
 X71  C26  H27  single    0.970  0.020  1.090
 X71  C26  H28  single    0.970  0.020  1.090
 X71  C28  H29  single    0.930  0.020  1.080
 X71  C30  H30  single    0.930  0.020  1.080
 X71  C31  H31  single    0.930  0.020  1.080
 X71  C32  H32  single    0.930  0.020  1.080
 X71  C33  H33  single    0.970  0.020  1.090
 X71  C33  H34  single    0.970  0.020  1.090
 X71  C35  H35  single    0.930  0.020  1.080
 X71  C36  H36  single    0.930  0.020  1.080
 X71  C37  H37  single    0.930  0.020  1.080
 X71  C38  H38  single    0.930  0.020  1.080
 X71  C39  H39  single    0.930  0.020  1.080
 X71  N08  H40  single    0.860  0.020  1.020
 X71  N23  H41  single    0.860  0.020  1.020

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
 X71  H2   C14  H1   106.63  3.000
 X71  H2   C14  C13  109.02  3.000
 X71  H1   C14  C13  108.96  3.000
 X71  H2   C14  C15  110.23  3.000
 X71  H1   C14  C15  109.50  3.000
 X71  C13  C14  C15  112.33  3.000
 X71  C16  C15  C20  118.47  3.000
 X71  C20  C15  C14  121.16  3.000
 X71  C16  C15  C14  120.36  3.000
 X71  H3   C17  C16  119.82  3.000
 X71  H3   C17  C18  120.09  3.000
 X71  C16  C17  C18  120.08  3.000
 X71  O22  C21  N23  122.11  3.000
 X71  O22  C21  C13  120.88  3.000
 X71  N23  C21  C13  116.91  3.000
 X71  H4   C20  C19  119.67  3.000
 X71  H4   C20  C15  119.47  3.000
 X71  C19  C20  C15  120.86  3.000
 X71  H5   C19  C18  120.11  3.000
 X71  H5   C19  C20  119.76  3.000
 X71  C18  C19  C20  120.13  3.000
 X71  H6   C18  C19  120.30  3.000
 X71  H6   C18  C17  120.16  3.000
 X71  C19  C18  C17  119.55  3.000
 X71  H7   C16  C17  119.35  3.000
 X71  H7   C16  C15  119.73  3.000
 X71  C17  C16  C15  120.92  3.000
 X71  H8   C13  C12  108.07  3.000
 X71  H8   C13  C21  110.53  3.000
 X71  C12  C13  C21  111.01  3.000
 X71  H8   C13  C14  107.67  3.000
 X71  C21  C13  C14  108.27  3.000
 X71  C12  C13  C14  111.25  3.000
 X71  H10  C12  H9   107.42  3.000
 X71  H10  C12  S11  109.01  3.000
 X71  H9   C12  S11  105.54  3.000
 X71  H10  C12  C13  110.20  3.000
 X71  H9   C12  C13  110.69  3.000
 X71  S11  C12  C13  113.70  3.000
 X71  H12  C10  H11  108.05  3.000
 X71  H12  C10  S11  110.10  3.000
 X71  H11  C10  S11  109.26  3.000
 X71  H12  C10  C09  108.74  3.000
 X71  H11  C10  C09  109.74  3.000
 X71  S11  C10  C09  110.90  3.000
 X71  H15  C01  H14  107.83  3.000
 X71  H15  C01  H13  108.62  3.000
 X71  H14  C01  H13  107.55  3.000
 X71  H15  C01  C02  112.54  3.000
 X71  H14  C01  C02  109.17  3.000
 X71  H13  C01  C02  110.96  3.000
 X71  O05  C02  C04  103.06  3.000
 X71  O05  C02  C03  110.86  3.000
 X71  C04  C02  C03  109.70  3.000
 X71  O05  C02  C01  111.04  3.000
 X71  C04  C02  C01  109.80  3.000
 X71  C03  C02  C01  112.01  3.000
 X71  H18  C03  H17  107.84  3.000
 X71  H18  C03  H16  107.53  3.000
 X71  H17  C03  H16  108.76  3.000
 X71  H18  C03  C02  109.20  3.000
 X71  H17  C03  C02  112.45  3.000
 X71  H16  C03  C02  110.90  3.000
 X71  H21  C04  H20  107.82  3.000
 X71  H21  C04  H19  108.46  3.000
 X71  H20  C04  H19  107.86  3.000
 X71  H21  C04  C02  111.47  3.000
 X71  H20  C04  C02  109.81  3.000
 X71  H19  C04  C02  111.28  3.000
 X71  O07  C06  O05  125.76  3.000
 X71  O05  C06  N08  110.14  3.000
 X71  O07  C06  N08  124.09  3.000
 X71  H22  C09  N08  107.60  3.000
 X71  H22  C09  C33  107.77  3.000
 X71  N08  C09  C33  109.19  3.000
 X71  H22  C09  C10  106.46  3.000
 X71  C33  C09  C10  113.05  3.000
 X71  N08  C09  C10  112.48  3.000
 X71  H24  C24  H23  107.75  3.000
 X71  H24  C24  N23  109.56  3.000
 X71  H23  C24  N23  110.50  3.000
 X71  H24  C24  C25  108.24  3.000
 X71  H23  C24  C25  110.00  3.000
 X71  N23  C24  C25  110.72  3.000
 X71  H26  C25  H25  107.07  3.000
 X71  H26  C25  C26  109.97  3.000
 X71  H25  C25  C26  108.12  3.000
 X71  H26  C25  C24  109.86  3.000
 X71  H25  C25  C24  108.98  3.000
 X71  C26  C25  C24  112.66  3.000
 X71  H28  C26  H27  106.47  3.000
 X71  H28  C26  C27  109.24  3.000
 X71  H27  C26  C27  109.49  3.000
 X71  H28  C26  C25  108.23  3.000
 X71  H27  C26  C25  109.04  3.000
 X71  C27  C26  C25  114.09  3.000
 X71  C32  C27  C28  116.77  3.000
 X71  C28  C27  C26  120.78  3.000
 X71  C32  C27  C26  122.45  3.000
 X71  H29  C28  N29  116.35  3.000
 X71  H29  C28  C27  119.29  3.000
 X71  N29  C28  C27  124.36  3.000
 X71  H30  C30  N29  116.65  3.000
 X71  H30  C30  C31  120.38  3.000
 X71  N29  C30  C31  122.97  3.000
 X71  H31  C31  C32  121.15  3.000
 X71  H31  C31  C30  120.40  3.000
 X71  C32  C31  C30  118.46  3.000
 X71  H32  C32  C31  120.02  3.000
 X71  H32  C32  C27  120.39  3.000
 X71  C31  C32  C27  119.58  3.000
 X71  H34  C33  H33  106.42  3.000
 X71  H34  C33  C34  110.18  3.000
 X71  H33  C33  C34  109.93  3.000
 X71  H34  C33  C09  107.85  3.000
 X71  H33  C33  C09  110.02  3.000
 X71  C34  C33  C09  112.26  3.000
 X71  C39  C34  C35  118.51  3.000
 X71  C39  C34  C33  121.30  3.000
 X71  C35  C34  C33  120.18  3.000
 X71  H35  C35  C36  119.44  3.000
 X71  H35  C35  C34  119.68  3.000
 X71  C36  C35  C34  120.88  3.000
 X71  H36  C36  C37  120.06  3.000
 X71  H36  C36  C35  119.81  3.000
 X71  C37  C36  C35  120.12  3.000
 X71  H37  C37  C38  120.32  3.000
 X71  H37  C37  C36  120.17  3.000
 X71  C38  C37  C36  119.51  3.000
 X71  H38  C38  C39  119.59  3.000
 X71  H38  C38  C37  120.20  3.000
 X71  C39  C38  C37  120.21  3.000
 X71  H39  C39  C38  119.62  3.000
 X71  H39  C39  C34  119.60  3.000
 X71  C38  C39  C34  120.77  3.000
 X71  H40  N08  C09  117.81  3.000
 X71  H40  N08  C06  117.83  3.000
 X71  C09  N08  C06  122.09  3.000
 X71  C30  N29  C28  117.85  3.000
 X71  C06  O05  C02  122.62  3.000
 X71  C10  S11  C12  100.73  3.000
 X71  H41  N23  C24  117.07  3.000
 X71  H41  N23  C21  115.74  3.000
 X71  C24  N23  C21  127.10  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
 X71  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 X71  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 X71  CONST_03  C20  C15  C16  C17     0.00   0.0  0
 X71  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 X71  CONST_05  C16  C17  C18  C19     0.00   0.0  0
 X71  CONST_06  C16  C15  C20  C19     0.00   0.0  0
 X71  CONST_07  C30  C31  C32  C27     0.00   0.0  0
 X71  CONST_08  C30  N29  C28  C27     0.00   0.0  0
 X71  CONST_09  C31  C30  N29  C28     0.00   0.0  0
 X71  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 X71  CONST_11  N29  C30  C31  C32     0.00   0.0  0
 X71  CONST_12  N29  C28  C27  C32     0.00   0.0  0
 X71  CONST_13  C37  C36  C35  C34     0.00   0.0  0
 X71  CONST_14  C37  C38  C39  C34     0.00   0.0  0
 X71  CONST_15  C38  C37  C36  C35     0.00   0.0  0
 X71  CONST_16  C38  C39  C34  C35     0.00   0.0  0
 X71  CONST_17  C39  C38  C37  C36     0.00   0.0  0
 X71  CONST_18  C39  C34  C35  C36     0.00   0.0  0
 X71  CONST_19  C17  C16  C15  C14   180.00   0.0  0
 X71  CONST_20  C19  C20  C15  C14   180.00   0.0  0
 X71  CONST_21  C31  C32  C27  C26   180.00   0.0  0
 X71  CONST_22  N29  C28  C27  C26   180.00   0.0  0
 X71  CONST_23  C36  C35  C34  C33   180.00   0.0  0
 X71  CONST_24  C38  C39  C34  C33   180.00   0.0  0
 X71  CONST_25  H3   C17  C16  C15   180.00   0.0  0
 X71  CONST_26  H5   C19  C20  C15   180.00   0.0  0
 X71  CONST_27  H7   C16  C15  C20   180.00   0.0  0
 X71  CONST_28  H6   C18  C19  C20   180.00   0.0  0
 X71  CONST_29  H4   C20  C19  C18   180.00   0.0  0
 X71  CONST_30  H31  C31  C32  C27   180.00   0.0  0
 X71  CONST_31  H30  C30  N29  C28   180.00   0.0  0
 X71  CONST_32  H32  C32  C27  C28   180.00   0.0  0
 X71  CONST_33  H29  C28  N29  C30   180.00   0.0  0
 X71  CONST_34  H36  C36  C35  C34   180.00   0.0  0
 X71  CONST_35  H38  C38  C39  C34   180.00   0.0  0
 X71  CONST_36  H37  C37  C36  C35   180.00   0.0  0
 X71  CONST_37  H39  C39  C34  C35   180.00   0.0  0
 X71  CONST_38  H35  C35  C36  C37   180.00   0.0  0
 X71  CONST_39  C24  N23  C21  C13     0.00   0.0  0
 X71  CONST_40  O22  C21  N23  C24   180.00   0.0  0
 X71  CONST_41  H41  N23  C21  C13   180.00   0.0  0
 X71  Var_01    C13  C14  C15  C20  -106.49  30.0  2
 X71  Var_02    C35  C34  C33  C09    74.62  30.0  2
 X71  Var_03    C32  C27  C26  C25   -87.29  30.0  2
 X71  Var_04    C27  C26  C25  C24    62.65  30.0  2
 X71  Var_05    C25  C24  N23  C21  -164.90  30.0  2
 X71  Var_06    C09  C10  S11  C12   166.49  30.0  2
 X71  Var_07    O07  C06  O05  C02     0.00  30.0  2
 X71  Var_08    N23  C24  C25  C26   170.44  30.0  2
 X71  Var_09    H9   C12  S11  C10  -177.42  30.0  3
 X71  Var_10    H16  C03  C02  C01  -178.32  30.0  3
 X71  Var_11    H19  C04  C02  C01   178.50  30.0  3
 X71  Var_12    H13  C01  C02  C03   177.38  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
 X71  chir_01  C13  C12  C21  C14  negativ
 X71  chir_02  C09  N08  C33  C10  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
 X71  plan-1  C14  0.020
 X71  plan-1  C15  0.020
 X71  plan-1  C17  0.020
 X71  plan-1  C20  0.020
 X71  plan-1  C19  0.020
 X71  plan-1  C18  0.020
 X71  plan-1  C16  0.020
 X71  plan-1  H3   0.020
 X71  plan-1  H4   0.020
 X71  plan-1  H5   0.020
 X71  plan-1  H6   0.020
 X71  plan-1  H7   0.020
 X71  plan-2  C26  0.020
 X71  plan-2  C27  0.020
 X71  plan-2  C28  0.020
 X71  plan-2  C30  0.020
 X71  plan-2  C31  0.020
 X71  plan-2  C32  0.020
 X71  plan-2  N29  0.020
 X71  plan-2  H29  0.020
 X71  plan-2  H30  0.020
 X71  plan-2  H31  0.020
 X71  plan-2  H32  0.020
 X71  plan-3  C33  0.020
 X71  plan-3  C34  0.020
 X71  plan-3  C35  0.020
 X71  plan-3  C36  0.020
 X71  plan-3  C37  0.020
 X71  plan-3  C38  0.020
 X71  plan-3  C39  0.020
 X71  plan-3  H35  0.020
 X71  plan-3  H36  0.020
 X71  plan-3  H37  0.020
 X71  plan-3  H38  0.020
 X71  plan-3  H39  0.020
 X71  plan-4  C21  0.020
 X71  plan-4  C13  0.020
 X71  plan-4  C24  0.020
 X71  plan-4  O22  0.020
 X71  plan-4  H41  0.020
 X71  plan-4  N23  0.020
 X71  plan-5  C06  0.020
 X71  plan-5  N08  0.020
 X71  plan-5  O05  0.020
 X71  plan-5  O07  0.020

