# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:00:00 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF
#
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
 C1N  C1N  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1S)-3-fluoro-1-(4-hydroxybenzyl)-2-oxopropyl]-L-leucinamide  ligand  80  40  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1N
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
 C1N  C1    C  CR16  0  -0.296  -11.6068  -11.1818   1.2853
 C1N  C2    C  CR16  0  -0.241  -11.8994  -12.2681   0.4708
 C1N  C3    C  CR16  0  -0.262  -11.6607  -13.5584   0.9236
 C1N  C4    C  CR16  0  -0.243  -11.1319  -13.7579   2.1933
 C1N  C5    C  CR16  0  -0.285  -10.8436  -12.6704   3.0051
 C1N  C6    C  CR6   0   0.075  -11.0796  -11.3726   2.5583
 C1N  C7    C  CH2   0  -0.240  -10.7485  -10.1979   3.4274
 C1N  O8    O  O2    0  -0.480   -9.3400   -9.9666   3.2999
 C1N  C9    C  C     0   0.764   -8.8355   -8.9249   3.9693
 C1N  O10   O  O     0  -0.518   -9.4997   -8.1675   4.6471
 C1N  N11   N  NH1   0  -0.661   -7.5070   -8.8296   3.7689
 C1N  C12   C  CH1   0  -0.213   -6.6862   -7.8598   4.4628
 C1N  C14   C  CH3   0  -0.664   -5.9575   -6.2415   6.9702
 C1N  C15   C  CH3   0  -0.661   -3.8325   -7.2758   6.1170
 C1N  C16   C  C     0   0.577   -5.6151   -7.4061   3.4778
 C1N  C17   C  CH2   0  -0.418   -6.0815   -8.4654   5.7342
 C1N  O18   O  O     0  -0.482   -4.8327   -8.2090   2.9942
 C1N  N19   N  NH1   0  -0.638   -5.6103   -6.0915   3.2049
 C1N  C20   C  CH1   0  -0.225   -4.6405   -5.4426   2.3448
 C1N  C21   C  CH2   0  -0.419   -5.2959   -4.9689   1.0475
 C1N  C22   C  CH1   0  -0.241   -4.3662   -4.4133  -0.0384
 C1N  C23   C  CH3   0  -0.665   -3.2619   -5.3973  -0.4130
 C1N  C24   C  CH3   0  -0.660   -3.7876   -3.0340   0.2728
 C1N  C25   C  C     0   0.585   -4.0489   -4.2979   3.1632
 C1N  N26   N  NH1   0  -0.652   -2.7421   -4.4189   3.4527
 C1N  C27   C  CH1   0  -0.187   -2.0275   -3.4697   4.2700
 C1N  C28   C  CH2   0  -0.514   -2.1567   -3.7969   5.7727
 C1N  O29   O  O     0  -0.474   -4.7408   -3.3649   3.5345
 C1N  C30   C  C     0   0.331   -0.5598   -3.4942   3.8674
 C1N  O31   O  O     0  -0.366    0.0294   -4.5293   3.6887
 C1N  C32   C  CH2   0  -0.095    0.0876   -2.1501   3.6985
 C1N  C33   C  CR6   0   0.068   -1.3493   -2.8660   6.6310
 C1N  C35   C  CR16  0  -0.284   -0.1019   -3.2419   7.1184
 C1N  C36   C  CR16  0  -0.368    0.6849   -2.3611   7.8459
 C1N  C37   C  CR6   0   0.346    0.2297   -1.0712   8.1012
 C1N  C38   C  CR16  0  -0.322   -1.0212   -0.6802   7.6252
 C1N  C39   C  CR16  0  -0.285   -1.7937   -1.5724   6.9013
 C1N  O40   O  OH1   0  -0.631    0.9474   -0.1697   8.7993
 C1N  F1    F  F     0  -0.353    1.4359   -2.2868   3.4777
 C1N  H1    H  HCR6  0   0.256  -11.7963  -10.1764   0.9285
 C1N  H2    H  HCR6  0   0.258  -12.3156  -12.1049  -0.5149
 C1N  H3    H  HCR6  0   0.259  -11.8892  -14.4074   0.2922
 C1N  H4    H  HCR6  0   0.259  -10.9485  -14.7620   2.5528
 C1N  H5    H  HCR6  0   0.255  -10.4386  -12.8342   3.9969
 C1N  H71   H  HCH2  0   0.249  -11.3074   -9.3149   3.1109
 C1N  H72   H  HCH2  0   0.248  -10.9987  -10.4023   4.4708
 C1N  H11   H  HNH1  0   0.401   -7.0343   -9.5809   3.2886
 C1N  H12   H  HCH1  0   0.275   -7.3294   -7.0221   4.7344
 C1N  H13   H  HCH1  0   0.234   -5.1301   -8.1057   7.5696
 C1N  H141  H  HCH3  0   0.236   -5.4322   -5.7118   7.7665
 C1N  H142  H  HCH3  0   0.231   -6.9821   -6.4122   7.3061
 C1N  H143  H  HCH3  0   0.207   -5.9946   -5.5666   6.1119
 C1N  H151  H  HCH3  0   0.208   -3.8260   -6.5862   5.2721
 C1N  H152  H  HCH3  0   0.232   -3.2290   -6.8156   6.9015
 C1N  H153  H  HCH3  0   0.230   -3.3299   -8.1925   5.8053
 C1N  H171  H  HCH2  0   0.234   -5.4925   -9.3442   5.4575
 C1N  H172  H  HCH2  0   0.245   -6.9270   -8.8356   6.3205
 C1N  H19   H  HNH1  0   0.406   -6.3429   -5.5128   3.5870
 C1N  H20   H  HCH1  0   0.278   -3.8756   -6.1861   2.1207
 C1N  H211  H  HCH2  0   0.237   -6.0652   -4.2285   1.2838
 C1N  H212  H  HCH2  0   0.249   -5.8185   -5.8360   0.6345
 C1N  H22   H  HCH1  0   0.235   -5.0076   -4.2939  -0.9177
 C1N  H231  H  HCH3  0   0.236   -2.7373   -5.0646  -1.3098
 C1N  H232  H  HCH3  0   0.231   -3.6609   -6.3932  -0.6153
 C1N  H233  H  HCH3  0   0.210   -2.5122   -5.4941   0.3763
 C1N  H241  H  HCH3  0   0.210   -3.0126   -3.0727   1.0397
 C1N  H242  H  HCH3  0   0.234   -3.3262   -2.6094  -0.6199
 C1N  H243  H  HCH3  0   0.228   -4.5594   -2.3401   0.6083
 C1N  H26   H  HNH1  0   0.407   -2.2592   -5.2656   3.1914
 C1N  H27   H  HCH1  0   0.288   -2.4388   -2.4738   4.0860
 C1N  H281  H  HCH2  0   0.263   -1.8373   -4.8292   5.9301
 C1N  H282  H  HCH2  0   0.274   -3.2166   -3.7455   6.0321
 C1N  H321  H  HCH2  0   0.253   -0.0838   -1.5283   4.5815
 C1N  H322  H  HCH2  0   0.261   -0.3794   -1.6472   2.8444
 C1N  H35   H  HCR6  0   0.258    0.2709   -4.2417   6.9285
 C1N  H36   H  HCR6  0   0.273    1.6526   -2.6820   8.2147
 C1N  H38   H  HCR6  0   0.266   -1.3841    0.3202   7.8263
 C1N  H39   H  HCR6  0   0.256   -2.7636   -1.2519   6.5382
 C1N  H40   H  HOH1  0   0.475    1.7857   -0.5521   9.0822
 C1N  C13   C  CH1   0  -0.243   -5.2434   -7.5484   6.6340

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
 C1N  C1   C2    aromatic  1.389  0.020  1.389
 C1N  C1   C6    aromatic  1.391  0.020  1.391
 C1N  C1   H1    single    0.930  0.020  1.080
 C1N  C2   C3    aromatic  1.388  0.020  1.388
 C1N  C2   H2    single    0.930  0.020  1.080
 C1N  C3   C4    aromatic  1.390  0.020  1.390
 C1N  C3   H3    single    0.930  0.020  1.080
 C1N  C4   C5    aromatic  1.387  0.020  1.387
 C1N  C4   H4    single    0.930  0.020  1.080
 C1N  C5   C6    aromatic  1.393  0.020  1.393
 C1N  C5   H5    single    0.930  0.020  1.080
 C1N  C6   C7    single    1.498  0.020  1.498
 C1N  C7   O8    single    1.433  0.020  1.433
 C1N  C7   H71   single    0.970  0.020  1.090
 C1N  C7   H72   single    0.970  0.020  1.090
 C1N  O8   C9    single    1.337  0.020  1.337
 C1N  C9   O10   double    1.214  0.020  1.214
 C1N  C9   N11   single    1.347  0.020  1.347
 C1N  N11  C12   single    1.448  0.020  1.448
 C1N  N11  H11   single    0.860  0.020  1.020
 C1N  C12  C16   single    1.524  0.020  1.524
 C1N  C12  C17   single    1.533  0.020  1.533
 C1N  C12  H12   single    0.970  0.020  1.090
 C1N  C13  C14   single    1.527  0.020  1.527
 C1N  C13  C15   single    1.527  0.020  1.527
 C1N  C13  C17   single    1.534  0.020  1.534
 C1N  C13  H13   single    0.970  0.020  1.090
 C1N  C14  H141  single    0.970  0.020  1.090
 C1N  C14  H142  single    0.970  0.020  1.090
 C1N  C14  H143  single    0.970  0.020  1.090
 C1N  C15  H151  single    0.970  0.020  1.090
 C1N  C15  H152  single    0.970  0.020  1.090
 C1N  C15  H153  single    0.970  0.020  1.090
 C1N  C16  O18   double    1.221  0.020  1.221
 C1N  C16  N19   single    1.343  0.020  1.343
 C1N  C17  H171  single    0.970  0.020  1.090
 C1N  C17  H172  single    0.970  0.020  1.090
 C1N  N19  C20   single    1.450  0.020  1.450
 C1N  N19  H19   single    0.860  0.020  1.020
 C1N  C20  C21   single    1.529  0.020  1.529
 C1N  C20  C25   single    1.526  0.020  1.526
 C1N  C20  H20   single    0.970  0.020  1.090
 C1N  C21  C22   single    1.534  0.020  1.534
 C1N  C21  H211  single    0.970  0.020  1.090
 C1N  C21  H212  single    0.970  0.020  1.090
 C1N  C22  C23   single    1.526  0.020  1.526
 C1N  C22  C24   single    1.528  0.020  1.528
 C1N  C22  H22   single    0.970  0.020  1.090
 C1N  C23  H231  single    0.970  0.020  1.090
 C1N  C23  H232  single    0.970  0.020  1.090
 C1N  C23  H233  single    0.970  0.020  1.090
 C1N  C24  H241  single    0.970  0.020  1.090
 C1N  C24  H242  single    0.970  0.020  1.090
 C1N  C24  H243  single    0.970  0.020  1.090
 C1N  C25  N26   single    1.344  0.020  1.344
 C1N  C25  O29   double    1.219  0.020  1.219
 C1N  N26  C27   single    1.442  0.020  1.442
 C1N  N26  H26   single    0.860  0.020  1.020
 C1N  C27  C28   single    1.543  0.020  1.543
 C1N  C27  C30   single    1.522  0.020  1.522
 C1N  C27  H27   single    0.970  0.020  1.090
 C1N  C28  C33   single    1.502  0.020  1.502
 C1N  C28  H281  single    0.970  0.020  1.090
 C1N  C28  H282  single    0.970  0.020  1.090
 C1N  C30  O31   double    1.204  0.020  1.204
 C1N  C30  C32   single    1.501  0.020  1.501
 C1N  C32  F1    single    1.373  0.020  1.373
 C1N  C32  H321  single    0.970  0.020  1.090
 C1N  C32  H322  single    0.970  0.020  1.090
 C1N  C33  C35   aromatic  1.391  0.020  1.391
 C1N  C33  C39   aromatic  1.394  0.020  1.394
 C1N  C35  C36   aromatic  1.387  0.020  1.387
 C1N  C35  H35   single    0.930  0.020  1.080
 C1N  C36  C37   aromatic  1.392  0.020  1.392
 C1N  C36  H36   single    0.930  0.020  1.080
 C1N  C37  C38   aromatic  1.394  0.020  1.394
 C1N  C37  O40   single    1.347  0.020  1.347
 C1N  C38  C39   aromatic  1.384  0.020  1.384
 C1N  C38  H38   single    0.930  0.020  1.080
 C1N  C39  H39   single    0.930  0.020  1.080
 C1N  O40  H40   single    0.850  0.020  0.980

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
 C1N  H1    C1   C6    119.66  3.000
 C1N  H1    C1   C2    119.72  3.000
 C1N  C6    C1   C2    120.61  3.000
 C1N  H2    C2   C3    120.22  3.000
 C1N  H2    C2   C1    119.81  3.000
 C1N  C3    C2   C1    119.97  3.000
 C1N  H3    C3   C4    120.04  3.000
 C1N  H3    C3   C2    120.16  3.000
 C1N  C4    C3   C2    119.79  3.000
 C1N  H4    C4   C5    119.85  3.000
 C1N  H4    C4   C3    120.08  3.000
 C1N  C5    C4   C3    120.07  3.000
 C1N  H5    C5   C6    119.86  3.000
 C1N  H5    C5   C4    119.64  3.000
 C1N  C6    C5   C4    120.50  3.000
 C1N  C7    C6   C5    120.47  3.000
 C1N  C7    C6   C1    120.47  3.000
 C1N  C5    C6   C1    119.06  3.000
 C1N  H72   C7   H71   108.12  3.000
 C1N  H72   C7   O8    109.90  3.000
 C1N  H71   C7   O8    110.29  3.000
 C1N  H72   C7   C6    110.90  3.000
 C1N  H71   C7   C6    110.66  3.000
 C1N  O8    C7   C6    106.98  3.000
 C1N  C9    O8   C7    116.88  3.000
 C1N  N11   C9   O10   125.34  3.000
 C1N  N11   C9   O8    110.66  3.000
 C1N  O10   C9   O8    123.99  3.000
 C1N  H11   N11  C12   117.47  3.000
 C1N  H11   N11  C9    118.69  3.000
 C1N  C12   N11  C9    122.37  3.000
 C1N  H12   C12  C17   109.25  3.000
 C1N  H12   C12  C16   110.29  3.000
 C1N  C17   C12  C16   112.12  3.000
 C1N  H12   C12  N11   107.42  3.000
 C1N  C17   C12  N11   110.89  3.000
 C1N  C16   C12  N11   106.74  3.000
 C1N  H143  C14  H142  107.84  3.000
 C1N  H143  C14  H141  106.84  3.000
 C1N  H142  C14  H141  107.65  3.000
 C1N  H143  C14  C13   111.82  3.000
 C1N  H142  C14  C13   111.90  3.000
 C1N  H141  C14  C13   110.56  3.000
 C1N  H153  C15  H152  107.75  3.000
 C1N  H153  C15  H151  107.89  3.000
 C1N  H152  C15  H151  106.68  3.000
 C1N  H153  C15  C13   111.86  3.000
 C1N  H152  C15  C13   110.05  3.000
 C1N  H151  C15  C13   112.37  3.000
 C1N  N19   C16  O18   124.13  3.000
 C1N  N19   C16  C12   115.17  3.000
 C1N  O18   C16  C12   120.70  3.000
 C1N  H172  C17  H171  106.27  3.000
 C1N  H172  C17  C13   108.08  3.000
 C1N  H171  C17  C13   109.54  3.000
 C1N  H172  C17  C12   105.88  3.000
 C1N  H171  C17  C12   108.68  3.000
 C1N  C13   C17  C12   117.77  3.000
 C1N  H19   N19  C20   116.99  3.000
 C1N  H19   N19  C16   118.82  3.000
 C1N  C20   N19  C16   124.15  3.000
 C1N  H20   C20  C25   110.48  3.000
 C1N  H20   C20  C21   109.74  3.000
 C1N  C25   C20  C21   112.88  3.000
 C1N  H20   C20  N19   106.62  3.000
 C1N  C25   C20  N19   106.07  3.000
 C1N  C21   C20  N19   110.82  3.000
 C1N  H212  C21  H211  106.40  3.000
 C1N  H212  C21  C22   108.03  3.000
 C1N  H211  C21  C22   109.52  3.000
 C1N  H212  C21  C20   106.24  3.000
 C1N  H211  C21  C20   109.15  3.000
 C1N  C22   C21  C20   116.95  3.000
 C1N  H22   C22  C24   106.68  3.000
 C1N  H22   C22  C23   107.28  3.000
 C1N  C24   C22  C23   110.99  3.000
 C1N  H22   C22  C21   104.65  3.000
 C1N  C24   C22  C21   114.35  3.000
 C1N  C23   C22  C21   112.27  3.000
 C1N  H233  C23  H232  107.68  3.000
 C1N  H233  C23  H231  106.91  3.000
 C1N  H232  C23  H231  107.56  3.000
 C1N  H233  C23  C22   112.10  3.000
 C1N  H232  C23  C22   111.67  3.000
 C1N  H231  C23  C22   110.68  3.000
 C1N  H243  C24  H242  107.66  3.000
 C1N  H243  C24  H241  107.99  3.000
 C1N  H242  C24  H241  106.77  3.000
 C1N  H243  C24  C22   111.66  3.000
 C1N  H242  C24  C22   110.17  3.000
 C1N  H241  C24  C22   112.35  3.000
 C1N  O29   C25  N26   123.71  3.000
 C1N  O29   C25  C20   121.14  3.000
 C1N  N26   C25  C20   115.14  3.000
 C1N  H26   N26  C27   117.51  3.000
 C1N  H26   N26  C25   119.02  3.000
 C1N  C27   N26  C25   123.00  3.000
 C1N  H27   C27  C30   109.45  3.000
 C1N  H27   C27  C28   109.00  3.000
 C1N  C30   C27  C28   109.57  3.000
 C1N  H27   C27  N26   108.53  3.000
 C1N  C30   C27  N26   108.50  3.000
 C1N  C28   C27  N26   111.77  3.000
 C1N  H282  C28  H281  107.10  3.000
 C1N  H282  C28  C33   110.90  3.000
 C1N  H281  C28  C33   110.26  3.000
 C1N  H282  C28  C27   107.61  3.000
 C1N  H281  C28  C27   108.44  3.000
 C1N  C33   C28  C27   112.34  3.000
 C1N  C32   C30  O31   122.81  3.000
 C1N  C32   C30  C27   115.54  3.000
 C1N  O31   C30  C27   121.65  3.000
 C1N  H322  C32  H321  107.56  3.000
 C1N  H322  C32  F1    109.81  3.000
 C1N  H321  C32  F1    109.90  3.000
 C1N  H322  C32  C30   108.35  3.000
 C1N  H321  C32  C30   110.53  3.000
 C1N  F1    C32  C30   110.63  3.000
 C1N  C39   C33  C35   117.95  3.000
 C1N  C39   C33  C28   120.96  3.000
 C1N  C35   C33  C28   120.99  3.000
 C1N  H35   C35  C36   118.85  3.000
 C1N  H35   C35  C33   119.76  3.000
 C1N  C36   C35  C33   121.39  3.000
 C1N  H36   C36  C37   120.26  3.000
 C1N  H36   C36  C35   119.79  3.000
 C1N  C37   C36  C35   119.95  3.000
 C1N  O40   C37  C38   117.85  3.000
 C1N  O40   C37  C36   122.76  3.000
 C1N  C38   C37  C36   119.39  3.000
 C1N  H38   C38  C39   120.36  3.000
 C1N  H38   C38  C37   119.75  3.000
 C1N  C39   C38  C37   119.89  3.000
 C1N  H39   C39  C38   118.93  3.000
 C1N  H39   C39  C33   119.64  3.000
 C1N  C38   C39  C33   121.43  3.000
 C1N  H40   O40  C37   110.48  3.000
 C1N  H13   C13  C17   104.69  3.000
 C1N  H13   C13  C15   106.53  3.000
 C1N  C17   C13  C15   114.39  3.000
 C1N  H13   C13  C14   107.21  3.000
 C1N  C17   C13  C14   112.67  3.000
 C1N  C15   C13  C14   110.72  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
 C1N  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 C1N  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 C1N  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 C1N  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 C1N  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 C1N  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 C1N  CONST_07  C37   C36  C35  C33     0.00   0.0  0
 C1N  CONST_08  C37   C38  C39  C33     0.00   0.0  0
 C1N  CONST_09  C38   C39  C33  C35     0.00   0.0  0
 C1N  CONST_10  C38   C37  C36  C35     0.00   0.0  0
 C1N  CONST_11  C39   C33  C35  C36     0.00   0.0  0
 C1N  CONST_12  C39   C38  C37  C36     0.00   0.0  0
 C1N  CONST_13  C7    C6   C1   C2    180.00   0.0  0
 C1N  CONST_14  C7    C6   C5   C4    180.00   0.0  0
 C1N  CONST_15  C36   C35  C33  C28   180.00   0.0  0
 C1N  CONST_16  C38   C39  C33  C28   180.00   0.0  0
 C1N  CONST_17  O40   C37  C36  C35   180.00   0.0  0
 C1N  CONST_18  O40   C37  C38  C39   180.00   0.0  0
 C1N  CONST_19  H3    C3   C2   C1    180.00   0.0  0
 C1N  CONST_20  H5    C5   C6   C1    180.00   0.0  0
 C1N  CONST_21  H4    C4   C3   C2    180.00   0.0  0
 C1N  CONST_22  H1    C1   C2   C3    180.00   0.0  0
 C1N  CONST_23  H2    C2   C3   C4    180.00   0.0  0
 C1N  CONST_24  H36   C36  C35  C33   180.00   0.0  0
 C1N  CONST_25  H38   C38  C39  C33   180.00   0.0  0
 C1N  CONST_26  H39   C39  C33  C35   180.00   0.0  0
 C1N  CONST_27  H35   C35  C36  C37   180.00   0.0  0
 C1N  CONST_28  C20   N19  C16  C12   180.00   0.0  0
 C1N  CONST_29  C20   N19  C16  O18     0.00   0.0  0
 C1N  CONST_30  C27   N26  C25  C20   180.00   0.0  0
 C1N  CONST_31  O29   C25  N26  C27     0.00   0.0  0
 C1N  CONST_32  H19   N19  C16  C12     0.00   0.0  0
 C1N  CONST_33  H26   N26  C25  C20     0.00   0.0  0
 C1N  Var_01    O8    C7   C6   C1    -98.43  30.0  2
 C1N  Var_02    C35   C33  C28  C27   -99.26  30.0  2
 C1N  Var_03    O10   C9   O8   C7     -1.28  30.0  3
 C1N  Var_04    C12   N11  C9   O8   -174.70  30.0  2
 C1N  Var_05    C14   C13  C17  C12    50.47  30.0  1
 C1N  Var_06    C23   C22  C21  C20    54.97  30.0  3
 C1N  Var_07    F1    C32  C30  C27   173.55  30.0  3
 C1N  Var_08    H151  C15  C13  C14   -54.48  30.0  3
 C1N  Var_09    H141  C14  C13  C15   -62.19  30.0  3
 C1N  Var_10    H231  C23  C22  C21   169.11  30.0  3
 C1N  Var_11    H241  C24  C22  C21    73.69  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
 C1N  chir_01  C12  N11  C16  C17  positiv
 C1N  chir_02  C20  N19  C21  C25  negativ
 C1N  chir_03  C27  N26  C28  C30  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
 C1N  plan-1  C1   0.020
 C1N  plan-1  C2   0.020
 C1N  plan-1  C3   0.020
 C1N  plan-1  C4   0.020
 C1N  plan-1  C5   0.020
 C1N  plan-1  C6   0.020
 C1N  plan-1  C7   0.020
 C1N  plan-1  H1   0.020
 C1N  plan-1  H2   0.020
 C1N  plan-1  H3   0.020
 C1N  plan-1  H4   0.020
 C1N  plan-1  H5   0.020
 C1N  plan-2  C28  0.020
 C1N  plan-2  C33  0.020
 C1N  plan-2  C35  0.020
 C1N  plan-2  C36  0.020
 C1N  plan-2  C37  0.020
 C1N  plan-2  C38  0.020
 C1N  plan-2  C39  0.020
 C1N  plan-2  O40  0.020
 C1N  plan-2  H35  0.020
 C1N  plan-2  H36  0.020
 C1N  plan-2  H38  0.020
 C1N  plan-2  H39  0.020
 C1N  plan-3  C12  0.020
 C1N  plan-3  C16  0.020
 C1N  plan-3  O18  0.020
 C1N  plan-3  N19  0.020
 C1N  plan-3  C20  0.020
 C1N  plan-3  H19  0.020
 C1N  plan-4  C20  0.020
 C1N  plan-4  C25  0.020
 C1N  plan-4  N26  0.020
 C1N  plan-4  C27  0.020
 C1N  plan-4  O29  0.020
 C1N  plan-4  H26  0.020
 C1N  plan-5  C27  0.020
 C1N  plan-5  C30  0.020
 C1N  plan-5  O31  0.020
 C1N  plan-5  C32  0.020
 C1N  plan-6  O8   0.020
 C1N  plan-6  C9   0.020
 C1N  plan-6  O10  0.020
 C1N  plan-6  N11  0.020

