# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:34:35 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: N-{(3R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentyl]-4-oxopyrrolidin-3-yl}-N~2~-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](CN1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc3ccccc3
#
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
 INP  INP  N-{(3R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentyl]-4-oxopyrrolidin-3-yl}-N~2~-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide  ligand  85  42  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_INP
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
 INP  C1    C  CR16  0  -0.242  -4.3985  -1.8120    8.4549
 INP  C2    C  CR16  0  -0.284  -3.6017  -0.8639    7.8315
 INP  C3    C  CR6   0   0.077  -3.7922  -0.5533    6.4865
 INP  C4    C  CR16  0  -0.300  -4.7932  -1.2080    5.7777
 INP  C5    C  CR16  0  -0.241  -5.5967  -2.1555    6.4004
 INP  C6    C  CR16  0  -0.262  -5.3990  -2.4605    7.7394
 INP  C7    C  CH2   0  -0.237  -2.9126   0.4587    5.8168
 INP  O8    O  O2    0  -0.480  -1.6391  -0.1635    5.6174
 INP  C9    C  C     0   0.766  -0.6511   0.6075    5.1449
 INP  O10   O  O     0  -0.524  -0.7918   1.7821    4.8631
 INP  N11   N  NH1   0  -0.649   0.4813  -0.1033    5.0160
 INP  C12   C  CH1   0  -0.128   1.7678   0.4485    4.6328
 INP  C13   C  CH2   0  -0.242   2.3169  -0.2478    3.3849
 INP  N14   N  NT    0  -0.450   1.7821   0.2434    2.1365
 INP  C15   C  CH2   0  -0.274   2.4594  -0.3142    0.9772
 INP  C16   C  CH2   0  -0.387   0.3596   0.0655    1.9152
 INP  C17   C  C     0   0.385   0.2115   0.1511    0.4158
 INP  C18   C  CH1   0  -0.215   1.6135   0.1988   -0.1803
 INP  C19   C  CH2   0  -0.407   2.7749   0.3143    5.7799
 INP  C20   C  CH1   0  -0.236   2.3488   0.9163    7.1187
 INP  C21   C  CH3   0  -0.650   3.3976   0.5996    8.1813
 INP  C22   C  CH3   0  -0.666   2.1251   2.4226    7.0253
 INP  N23   N  NH1   0  -0.633   1.7384  -0.5392   -1.3983
 INP  C24   C  C     0   0.571   1.7509   0.0260   -2.6189
 INP  O25   O  O     0  -0.480   1.7093   1.2278   -2.8125
 INP  C26   C  CH1   0  -0.223   1.8971  -0.9766   -3.7672
 INP  C27   C  CH2   0  -0.441   3.3771  -1.3163   -3.9632
 INP  C28   C  CH1   0  -0.233   3.6594  -2.3738   -5.0340
 INP  C29   C  CH3   0  -0.652   5.1657  -2.5909   -5.1400
 INP  C30   C  CH3   0  -0.665   2.9436  -3.6887   -4.7468
 INP  N31   N  NH1   0  -0.659   1.3503  -0.4433   -4.9844
 INP  C32   C  C     0   0.769   0.0323  -0.1797   -5.0779
 INP  O33   O  O     0  -0.508  -0.7973  -0.5128   -4.2590
 INP  O34   O  O2    0  -0.481  -0.2474   0.4800   -6.2071
 INP  C35   C  CH2   0  -0.220  -1.6143   0.8064   -6.4426
 INP  C36   C  CR6   0   0.153  -1.7041   1.3893   -7.8211
 INP  C37   C  CR16  0  -0.352  -1.2114   0.7062   -8.9286
 INP  C38   C  CR16  0  -0.059  -1.3484   1.2788  -10.1820
 INP  N39   N  N     0  -0.406  -1.9306   2.4553  -10.3947
 INP  C40   C  CR16  0  -0.057  -2.3997   3.1035   -9.3373
 INP  C41   C  CR16  0  -0.371  -2.3094   2.6183   -8.0396
 INP  O42   O  O     0  -0.369  -0.8148   0.1305   -0.2084
 INP  H1    H  HCR6  0   0.258  -4.2428  -2.0438    9.5005
 INP  H2    H  HCR6  0   0.254  -2.8285  -0.3577    8.3975
 INP  H4    H  HCR6  0   0.256  -4.9510  -0.9737    4.7316
 INP  H5    H  HCR6  0   0.258  -6.3747  -2.6544    5.8374
 INP  H6    H  HCR6  0   0.259  -6.0232  -3.1979    8.2275
 INP  H71   H  HCH2  0   0.247  -2.8026   1.3469    6.4426
 INP  H72   H  HCH2  0   0.248  -3.3374   0.7686    4.8596
 INP  HN1   H  HNH1  0   0.394   0.4644  -1.0684    5.3100
 INP  H12   H  HCH1  0   0.261   1.6173   1.5030    4.3983
 INP  H131  H  HCH2  0   0.247   3.3968  -0.0827    3.3515
 INP  H132  H  HCH2  0   0.204   2.1747  -1.3377    3.4919
 INP  H151  H  HCH2  0   0.264   3.4945   0.0248    0.9286
 INP  H152  H  HCH2  0   0.217   2.4668  -1.4181    0.9789
 INP  H161  H  HCH2  0   0.248  -0.0190  -0.9223    2.2300
 INP  H162  H  HCH2  0   0.277  -0.2460   0.8253    2.4119
 INP  H18   H  HCH1  0   0.315   1.8552   1.2485   -0.3711
 INP  H191  H  HCH2  0   0.228   3.7117   0.7842    5.4631
 INP  H192  H  HCH2  0   0.227   3.0014  -0.7491    5.9222
 INP  H20   H  HCH1  0   0.217   1.4093   0.4452    7.4272
 INP  H211  H  HCH3  0   0.226   3.1097   1.0062    9.1521
 INP  H212  H  HCH3  0   0.224   3.5364  -0.4765    8.2998
 INP  H213  H  HCH3  0   0.213   4.3658   1.0317    7.9158
 INP  H221  H  HCH3  0   0.212   3.0370   2.9311    6.7010
 INP  H222  H  HCH3  0   0.232   1.3337   2.6814    6.3220
 INP  H223  H  HCH3  0   0.227   1.8461   2.8355    7.9963
 INP  HN2   H  HNH1  0   0.405   1.6825  -1.5444   -1.3329
 INP  H26   H  HCH1  0   0.275   1.3553  -1.8890   -3.5035
 INP  H271  H  HCH2  0   0.249   3.9206  -0.3967   -4.2063
 INP  H272  H  HCH2  0   0.247   3.7771  -1.6677   -3.0074
 INP  H28   H  HCH1  0   0.225   3.3084  -1.9981   -6.0010
 INP  H291  H  HCH3  0   0.230   5.4038  -3.3136   -5.9219
 INP  H292  H  HCH3  0   0.227   5.6874  -1.6614   -5.3751
 INP  H293  H  HCH3  0   0.216   5.5728  -2.9724   -4.2006
 INP  H301  H  HCH3  0   0.217   3.2252  -4.0819   -3.7663
 INP  H302  H  HCH3  0   0.231   1.8580  -3.5821   -4.7637
 INP  H303  H  HCH3  0   0.234   3.2040  -4.4412   -5.4925
 INP  HN3   H  HNH1  0   0.403   1.9764   0.0161   -5.6281
 INP  H351  H  HCH2  0   0.260  -2.2396  -0.0875   -6.3774
 INP  H352  H  HCH2  0   0.257  -1.9723   1.5223   -5.6998
 INP  H37   H  HCR6  0   0.270  -0.7314  -0.2587   -8.8295
 INP  H38   H  HCR6  0   0.266  -0.9725   0.7597  -11.0566
 INP  H40   H  HCR6  0   0.267  -2.8697   4.0626   -9.5237
 INP  H41   H  HCR6  0   0.273  -2.7060   3.2004   -7.2176

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
 INP  C1   C2    aromatic  1.387  0.020  1.387
 INP  C1   C6    aromatic  1.390  0.020  1.390
 INP  C1   H1    single    0.930  0.020  1.080
 INP  C2   C3    aromatic  1.393  0.020  1.393
 INP  C2   H2    single    0.930  0.020  1.080
 INP  C3   C4    aromatic  1.390  0.020  1.390
 INP  C3   C7    single    1.499  0.020  1.499
 INP  C4   C5    aromatic  1.390  0.020  1.390
 INP  C4   H4    single    0.930  0.020  1.080
 INP  C5   C6    aromatic  1.388  0.020  1.388
 INP  C5   H5    single    0.930  0.020  1.080
 INP  C6   H6    single    0.930  0.020  1.080
 INP  C7   O8    single    1.431  0.020  1.431
 INP  C7   H71   single    0.970  0.020  1.090
 INP  C7   H72   single    0.970  0.020  1.090
 INP  O8   C9    single    1.339  0.020  1.339
 INP  C9   O10   double    1.216  0.020  1.216
 INP  C9   N11   single    1.343  0.020  1.343
 INP  N11  C12   single    1.451  0.020  1.451
 INP  N11  HN1   single    0.860  0.020  1.020
 INP  C12  C13   single    1.531  0.020  1.531
 INP  C12  C19   single    1.532  0.020  1.532
 INP  C12  H12   single    0.970  0.020  1.090
 INP  C13  N14   single    1.444  0.020  1.444
 INP  C13  H131  single    0.970  0.020  1.090
 INP  C13  H132  single    0.970  0.020  1.090
 INP  N14  C15   single    1.454  0.020  1.454
 INP  N14  C16   single    1.451  0.020  1.451
 INP  C15  C18   single    1.523  0.020  1.523
 INP  C15  H151  single    0.970  0.020  1.090
 INP  C15  H152  single    0.970  0.020  1.090
 INP  C16  C17   single    1.509  0.020  1.509
 INP  C16  H161  single    0.970  0.020  1.090
 INP  C16  H162  single    0.970  0.020  1.090
 INP  C17  C18   single    1.524  0.020  1.524
 INP  C17  O42   double    1.201  0.020  1.201
 INP  C18  N23   single    1.430  0.020  1.430
 INP  C18  H18   single    0.970  0.020  1.090
 INP  C19  C20   single    1.528  0.020  1.528
 INP  C19  H191  single    0.970  0.020  1.090
 INP  C19  H192  single    0.970  0.020  1.090
 INP  C20  C21   single    1.526  0.020  1.526
 INP  C20  C22   single    1.526  0.020  1.526
 INP  C20  H20   single    0.970  0.020  1.090
 INP  C21  H211  single    0.970  0.020  1.090
 INP  C21  H212  single    0.970  0.020  1.090
 INP  C21  H213  single    0.970  0.020  1.090
 INP  C22  H221  single    0.970  0.020  1.090
 INP  C22  H222  single    0.970  0.020  1.090
 INP  C22  H223  single    0.970  0.020  1.090
 INP  N23  C24   single    1.345  0.020  1.345
 INP  N23  HN2   single    0.860  0.020  1.020
 INP  C24  O25   double    1.218  0.020  1.218
 INP  C24  C26   single    1.531  0.020  1.531
 INP  C26  C27   single    1.531  0.020  1.531
 INP  C26  N31   single    1.437  0.020  1.437
 INP  C26  H26   single    0.970  0.020  1.090
 INP  C27  C28   single    1.531  0.020  1.531
 INP  C27  H271  single    0.970  0.020  1.090
 INP  C27  H272  single    0.970  0.020  1.090
 INP  C28  C29   single    1.526  0.020  1.526
 INP  C28  C30   single    1.524  0.020  1.524
 INP  C28  H28   single    0.970  0.020  1.090
 INP  C29  H291  single    0.970  0.020  1.090
 INP  C29  H292  single    0.970  0.020  1.090
 INP  C29  H293  single    0.970  0.020  1.090
 INP  C30  H301  single    0.970  0.020  1.090
 INP  C30  H302  single    0.970  0.020  1.090
 INP  C30  H303  single    0.970  0.020  1.090
 INP  N31  C32   single    1.347  0.020  1.347
 INP  N31  HN3   single    0.890  0.020  1.040
 INP  C32  O33   double    1.212  0.020  1.212
 INP  C32  O34   single    1.337  0.020  1.337
 INP  O34  C35   single    1.425  0.020  1.425
 INP  C35  C36   single    1.499  0.020  1.499
 INP  C35  H351  single    0.970  0.020  1.090
 INP  C35  H352  single    0.970  0.020  1.090
 INP  C36  C37   aromatic  1.391  0.020  1.391
 INP  C36  C41   aromatic  1.387  0.020  1.387
 INP  C37  C38   aromatic  1.385  0.020  1.385
 INP  C37  H37   single    0.930  0.020  1.080
 INP  C38  N39   aromatic  1.330  0.020  1.330
 INP  C38  H38   single    0.930  0.020  1.080
 INP  N39  C40   aromatic  1.326  0.020  1.326
 INP  C40  C41   aromatic  1.388  0.020  1.388
 INP  C40  H40   single    0.930  0.020  1.080
 INP  C41  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
 INP  H1    C1   C6    120.05  3.000
 INP  H1    C1   C2    119.88  3.000
 INP  C6    C1   C2    120.07  3.000
 INP  H2    C2   C3    119.84  3.000
 INP  H2    C2   C1    119.64  3.000
 INP  C3    C2   C1    120.52  3.000
 INP  C7    C3   C4    120.84  3.000
 INP  C7    C3   C2    120.10  3.000
 INP  C4    C3   C2    119.05  3.000
 INP  H4    C4   C5    119.72  3.000
 INP  H4    C4   C3    119.69  3.000
 INP  C5    C4   C3    120.59  3.000
 INP  H5    C5   C6    120.22  3.000
 INP  H5    C5   C4    119.79  3.000
 INP  C6    C5   C4    119.99  3.000
 INP  H6    C6   C5    120.18  3.000
 INP  H6    C6   C1    120.04  3.000
 INP  C5    C6   C1    119.78  3.000
 INP  H72   C7   H71   108.10  3.000
 INP  H72   C7   O8    110.33  3.000
 INP  H71   C7   O8    110.11  3.000
 INP  H72   C7   C3    110.79  3.000
 INP  H71   C7   C3    110.62  3.000
 INP  O8    C7   C3    106.91  3.000
 INP  C9    O8   C7    117.07  3.000
 INP  N11   C9   O10   125.91  3.000
 INP  N11   C9   O8    110.55  3.000
 INP  O10   C9   O8    123.53  3.000
 INP  HN1   N11  C12   117.10  3.000
 INP  HN1   N11  C9    117.65  3.000
 INP  C12   N11  C9    124.85  3.000
 INP  H12   C12  C19   109.66  3.000
 INP  H12   C12  C13   108.29  3.000
 INP  C19   C12  C13   109.55  3.000
 INP  H12   C12  N11   107.58  3.000
 INP  C19   C12  N11   110.59  3.000
 INP  C13   C12  N11   111.11  3.000
 INP  H132  C13  H131  106.21  3.000
 INP  H132  C13  N14   111.82  3.000
 INP  H131  C13  N14   106.74  3.000
 INP  H132  C13  C12   108.89  3.000
 INP  H131  C13  C12   108.10  3.000
 INP  N14   C13  C12   114.65  3.000
 INP  C16   N14  C15   106.75  3.000
 INP  C16   N14  C13   116.95  3.000
 INP  C15   N14  C13   112.73  3.000
 INP  H152  C15  H151  107.74  3.000
 INP  H152  C15  C18   109.98  3.000
 INP  H151  C15  C18   112.88  3.000
 INP  H152  C15  N14   112.67  3.000
 INP  H151  C15  N14   111.01  3.000
 INP  C18   C15  N14   102.60  3.000
 INP  H162  C16  H161  107.63  3.000
 INP  H162  C16  C17   111.00  3.000
 INP  H161  C16  C17   107.49  3.000
 INP  H162  C16  N14   112.92  3.000
 INP  H161  C16  N14   113.74  3.000
 INP  C17   C16  N14   103.94  3.000
 INP  O42   C17  C18   125.67  3.000
 INP  O42   C17  C16   126.80  3.000
 INP  C18   C17  C16   107.46  3.000
 INP  H18   C18  N23   109.12  3.000
 INP  H18   C18  C17   107.55  3.000
 INP  N23   C18  C17   113.42  3.000
 INP  H18   C18  C15   109.46  3.000
 INP  N23   C18  C15   115.16  3.000
 INP  C17   C18  C15   101.72  3.000
 INP  H192  C19  H191  106.08  3.000
 INP  H192  C19  C20   109.02  3.000
 INP  H191  C19  C20   108.84  3.000
 INP  H192  C19  C12   108.54  3.000
 INP  H191  C19  C12   107.95  3.000
 INP  C20   C19  C12   115.97  3.000
 INP  H20   C20  C22   108.42  3.000
 INP  H20   C20  C21   107.70  3.000
 INP  C22   C20  C21   110.38  3.000
 INP  H20   C20  C19   108.44  3.000
 INP  C22   C20  C19   112.09  3.000
 INP  C21   C20  C19   109.67  3.000
 INP  H213  C21  H212  107.67  3.000
 INP  H213  C21  H211  107.61  3.000
 INP  H212  C21  H211  107.71  3.000
 INP  H213  C21  C20   110.95  3.000
 INP  H212  C21  C20   111.56  3.000
 INP  H211  C21  C20   111.15  3.000
 INP  H223  C22  H222  107.38  3.000
 INP  H223  C22  H221  107.52  3.000
 INP  H222  C22  H221  107.69  3.000
 INP  H223  C22  C20   110.89  3.000
 INP  H222  C22  C20   112.36  3.000
 INP  H221  C22  C20   110.79  3.000
 INP  HN2   N23  C24   118.56  3.000
 INP  HN2   N23  C18   117.01  3.000
 INP  C24   N23  C18   123.85  3.000
 INP  C26   C24  O25   122.01  3.000
 INP  C26   C24  N23   113.97  3.000
 INP  O25   C24  N23   123.95  3.000
 INP  H26   C26  N31   108.99  3.000
 INP  H26   C26  C27   108.94  3.000
 INP  N31   C26  C27   109.98  3.000
 INP  H26   C26  C24   108.55  3.000
 INP  N31   C26  C24   110.85  3.000
 INP  C27   C26  C24   109.48  3.000
 INP  H272  C27  H271  106.39  3.000
 INP  H272  C27  C28   108.76  3.000
 INP  H271  C27  C28   109.46  3.000
 INP  H272  C27  C26   108.23  3.000
 INP  H271  C27  C26   108.76  3.000
 INP  C28   C27  C26   114.90  3.000
 INP  H28   C28  C30   108.17  3.000
 INP  H28   C28  C29   107.70  3.000
 INP  C30   C28  C29   110.74  3.000
 INP  H28   C28  C27   108.75  3.000
 INP  C30   C28  C27   112.17  3.000
 INP  C29   C28  C27   109.20  3.000
 INP  H293  C29  H292  107.73  3.000
 INP  H293  C29  H291  107.67  3.000
 INP  H292  C29  H291  107.78  3.000
 INP  H293  C29  C28   110.97  3.000
 INP  H292  C29  C28   111.45  3.000
 INP  H291  C29  C28   111.07  3.000
 INP  H303  C30  H302  107.12  3.000
 INP  H303  C30  H301  107.66  3.000
 INP  H302  C30  H301  107.78  3.000
 INP  H303  C30  C28   110.74  3.000
 INP  H302  C30  C28   112.34  3.000
 INP  H301  C30  C28   110.99  3.000
 INP  HN3   N31  C32   118.29  3.000
 INP  HN3   N31  C26   118.26  3.000
 INP  C32   N31  C26   120.24  3.000
 INP  O34   C32  O33   124.25  3.000
 INP  O34   C32  N31   111.08  3.000
 INP  O33   C32  N31   124.67  3.000
 INP  C35   O34  C32   116.94  3.000
 INP  H352  C35  H351  107.94  3.000
 INP  H352  C35  C36   110.54  3.000
 INP  H351  C35  C36   109.78  3.000
 INP  H352  C35  O34   110.63  3.000
 INP  H351  C35  O34   110.59  3.000
 INP  C36   C35  O34   107.37  3.000
 INP  C41   C36  C37   117.66  3.000
 INP  C41   C36  C35   121.02  3.000
 INP  C37   C36  C35   121.31  3.000
 INP  H37   C37  C38   119.69  3.000
 INP  H37   C37  C36   121.47  3.000
 INP  C38   C37  C36   118.84  3.000
 INP  H38   C38  N39   116.51  3.000
 INP  H38   C38  C37   119.86  3.000
 INP  N39   C38  C37   123.63  3.000
 INP  C40   N39  C38   117.37  3.000
 INP  H40   C40  C41   119.87  3.000
 INP  H40   C40  N39   116.66  3.000
 INP  C41   C40  N39   123.47  3.000
 INP  H41   C41  C40   119.86  3.000
 INP  H41   C41  C36   121.11  3.000
 INP  C40   C41  C36   119.02  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
 INP  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 INP  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 INP  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 INP  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 INP  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 INP  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 INP  CONST_07  N39   C38  C37  C36     0.00   0.0  0
 INP  CONST_08  N39   C40  C41  C36     0.00   0.0  0
 INP  CONST_09  C40   C41  C36  C37     0.00   0.0  0
 INP  CONST_10  C40   N39  C38  C37     0.00   0.0  0
 INP  CONST_11  C41   C36  C37  C38     0.00   0.0  0
 INP  CONST_12  C41   C40  N39  C38     0.00   0.0  0
 INP  CONST_13  C7    C3   C2   C1    180.00   0.0  0
 INP  CONST_14  C7    C3   C4   C5    180.00   0.0  0
 INP  CONST_15  C38   C37  C36  C35   180.00   0.0  0
 INP  CONST_16  C40   C41  C36  C35   180.00   0.0  0
 INP  CONST_17  H5    C5   C6   C1    180.00   0.0  0
 INP  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 INP  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 INP  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 INP  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 INP  CONST_22  H38   C38  C37  C36   180.00   0.0  0
 INP  CONST_23  H40   C40  C41  C36   180.00   0.0  0
 INP  CONST_24  H41   C41  C36  C37   180.00   0.0  0
 INP  CONST_25  H37   C37  C38  N39   180.00   0.0  0
 INP  CONST_26  O25   C24  N23  C18     0.00   0.0  0
 INP  CONST_27  C26   C24  N23  C18   180.00   0.0  0
 INP  CONST_28  HN2   N23  C24  O25   180.00   0.0  0
 INP  Var_01    C18   C17  C16  N14     7.23  30.0  1
 INP  Var_02    C17   C16  N14  C15   -31.29  30.0  1
 INP  Var_03    C18   C15  N14  C16    43.10  30.0  1
 INP  Var_04    O8    C7   C3   C2     73.87  30.0  2
 INP  Var_05    C15   N14  C13  C12   172.14  30.0  3
 INP  Var_06    C37   C36  C35  O34    54.31  30.0  2
 INP  Var_07    C36   C35  O34  C32  -173.50  30.0  3
 INP  Var_08    O10   C9   O8   C7     -1.24  30.0  3
 INP  Var_09    C12   N11  C9   O8   -174.81  30.0  2
 INP  Var_10    C21   C20  C19  C12   175.22  30.0  3
 INP  Var_11    C29   C28  C27  C26   178.89  30.0  3
 INP  Var_12    O33   C32  N31  C26    -9.82  30.0  2
 INP  Var_13    H211  C21  C20  C19  -179.14  30.0  3
 INP  Var_14    H221  C22  C20  C19   -59.27  30.0  3
 INP  Var_15    H291  C29  C28  C27  -177.90  30.0  3
 INP  Var_16    H301  C30  C28  C27   -57.35  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
 INP  chir_01  C12  N11  C13  C19  positiv
 INP  chir_02  C18  N23  C15  C17  positiv
 INP  chir_03  C26  N31  C24  C27  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
 INP  plan-1  N31  0.020
 INP  plan-1  C32  0.020
 INP  plan-1  O33  0.020
 INP  plan-1  O34  0.020
 INP  plan-2  C1   0.020
 INP  plan-2  C2   0.020
 INP  plan-2  C3   0.020
 INP  plan-2  C4   0.020
 INP  plan-2  C5   0.020
 INP  plan-2  C6   0.020
 INP  plan-2  C7   0.020
 INP  plan-2  H1   0.020
 INP  plan-2  H2   0.020
 INP  plan-2  H4   0.020
 INP  plan-2  H5   0.020
 INP  plan-2  H6   0.020
 INP  plan-3  C35  0.020
 INP  plan-3  C36  0.020
 INP  plan-3  C37  0.020
 INP  plan-3  C38  0.020
 INP  plan-3  N39  0.020
 INP  plan-3  C40  0.020
 INP  plan-3  C41  0.020
 INP  plan-3  H37  0.020
 INP  plan-3  H38  0.020
 INP  plan-3  H40  0.020
 INP  plan-3  H41  0.020
 INP  plan-4  C16  0.020
 INP  plan-4  C17  0.020
 INP  plan-4  C18  0.020
 INP  plan-4  O42  0.020
 INP  plan-5  C18  0.020
 INP  plan-5  N23  0.020
 INP  plan-5  C24  0.020
 INP  plan-5  O25  0.020
 INP  plan-5  C26  0.020
 INP  plan-5  HN2  0.020
 INP  plan-6  O8   0.020
 INP  plan-6  C9   0.020
 INP  plan-6  O10  0.020
 INP  plan-6  N11  0.020

