# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:24:21 2022
#   Inital geometry file: a 223 line input string
#   Ligand name: (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5oc6ccccc6c5
#
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
 L75  L75  '(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)'  ligand  96  48  .  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_L75
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
 L75  N1    N  NT    0  -0.430   0.5325  -0.6061   5.0015
 L75  C1    C  CH2   0  -0.270   1.4124  -0.9414   3.9020
 L75  C2    C  CH1   0  -0.186   1.2698   0.0761   2.7725
 L75  C3    C  C     0   0.545   2.1630  -0.3733   1.6130
 L75  O1    O  O     0  -0.489   1.9124  -1.3907   0.9830
 L75  N2    N  NH1   0  -0.645   3.2132   0.4255   1.3787
 L75  C4    C  CT    0   0.099   4.2218   0.2603   0.3249
 L75  C5    C  CH3   0  -0.679   5.1930   1.4293   0.4749
 L75  C6    C  CH3   0  -0.654   3.5657   0.3277  -1.0564
 L75  C7    C  CH3   0  -0.643   4.9854  -1.0524   0.5025
 L75  N3    N  NT    0  -0.425  -0.1078   0.1381   2.3290
 L75  C8    C  CH2   0  -0.291  -1.0098   0.4108   3.4308
 L75  C9    C  CH2   0  -0.294  -0.8425  -0.6044   4.5406
 L75  C10   C  CH2   0  -0.314  -0.3255   1.0173   1.1891
 L75  C11   C  CH1   0   0.041  -1.0560   0.3160   0.0477
 L75  O2    O  OH1   0  -0.659  -2.3548  -0.0910   0.4313
 L75  C12   C  CH2   0  -0.462  -1.0421   1.1821  -1.2084
 L75  C13   C  CH1   0  -0.376  -1.5752   0.4806  -2.4645
 L75  C14   C  CH2   0  -0.491  -3.1069   0.5347  -2.6090
 L75  C15   C  CR6   0   0.104  -3.5552  -0.0891  -3.9018
 L75  C16   C  CR16  0  -0.306  -3.5488  -1.4754  -4.0530
 L75  C17   C  CR16  0  -0.260  -3.8780  -2.0623  -5.2675
 L75  C18   C  CR16  0  -0.289  -4.2193  -1.2663  -6.3563
 L75  C19   C  CR16  0  -0.239  -4.2374   0.1153  -6.2147
 L75  C20   C  CR16  0  -0.293  -3.9075   0.6965  -4.9964
 L75  C21   C  C     0   0.581  -0.9597   1.1147  -3.6979
 L75  O3    O  O     0  -0.492  -1.0759   2.3086  -3.9332
 L75  N4    N  NH1   0  -0.641  -0.2968   0.2603  -4.4989
 L75  C22   C  CR15  0  -0.138   0.3520   0.6220  -5.7271
 L75  C23   C  CR15  0   0.002  -0.3270   0.0398  -6.9961
 L75  O4    O  OH1   0  -0.667  -0.7970  -1.2672  -6.7670
 L75  C24   C  CH2   0  -0.510   0.8222  -0.0361  -8.0064
 L75  C25   C  CR56  0   0.091   2.0319  -0.2701  -7.1438
 L75  C26   C  CR16  0  -0.336   3.2792  -0.7696  -7.4815
 L75  C27   C  CR16  0  -0.255   4.2460  -0.8964  -6.4873
 L75  C28   C  CR16  0  -0.269   3.9681  -0.5253  -5.1759
 L75  C29   C  CR16  0  -0.328   2.7165  -0.0183  -4.8403
 L75  C30   C  CR56  0   0.115   1.7610   0.1038  -5.8333
 L75  C31   C  CH2   0  -0.376   0.7430  -1.4908   6.1302
 L75  C32   C  CR16  0  -0.274  -1.2701   1.5923  10.7687
 L75  C33   C  CR16  0  -0.346  -0.4291   1.5989   9.6659
 L75  C34   C  CR56  0   0.348  -0.4112   0.4468   8.8994
 L75  C35   C  CR56  0   0.073  -1.1832  -0.6822   9.1852
 L75  C36   C  CR16  0  -0.344  -2.0224  -0.6677  10.2996
 L75  C37   C  CR16  0  -0.264  -2.0547   0.4750  11.0811
 L75  O5    O  O     0  -0.455   0.3272   0.2351   7.7873
 L75  C38   C  CR5   0   0.373   0.0349  -1.0214   7.3480
 L75  C39   C  CR15  0  -0.419  -0.8701  -1.6246   8.1475
 L75  H11   H  HCH2  0   0.207   1.2016  -1.9475   3.5042
 L75  H12   H  HCH2  0   0.250   2.4461  -0.9354   4.2571
 L75  H21   H  HCH1  0   0.224   1.6152   1.0528   3.1555
 L75  H1    H  HNH1  0   0.401   3.2992   1.2422   1.9632
 L75  H51   H  HCH3  0   0.243   5.9631   1.3756  -0.2940
 L75  H52   H  HCH3  0   0.238   4.6808   2.3876   0.3688
 L75  H53   H  HCH3  0   0.239   5.6894   1.4124   1.4473
 L75  H61   H  HCH3  0   0.229   3.0538   1.2823  -1.1923
 L75  H62   H  HCH3  0   0.229   4.3273   0.2436  -1.8340
 L75  H63   H  HCH3  0   0.241   2.8433  -0.4739  -1.2017
 L75  H71   H  HCH3  0   0.228   5.4506  -1.0964   1.4886
 L75  H72   H  HCH3  0   0.240   4.3368  -1.9188   0.3895
 L75  H73   H  HCH3  0   0.226   5.7779  -1.1245  -0.2441
 L75  H81   H  HCH2  0   0.240  -2.0356   0.3686   3.0641
 L75  H82   H  HCH2  0   0.195  -0.8533   1.4208   3.8458
 L75  H91   H  HCH2  0   0.199  -1.1466  -1.6024   4.1817
 L75  H92   H  HCH2  0   0.245  -1.5099  -0.3378   5.3628
 L75  H101  H  HCH2  0   0.232  -0.8822   1.9187   1.4851
 L75  H102  H  HCH2  0   0.235   0.6286   1.3918   0.8068
 L75  H111  H  HCH1  0   0.227  -0.5158  -0.6109  -0.1673
 L75  H2    H  HOH1  0   0.441  -2.8749   0.6985   0.6184
 L75  H121  H  HCH2  0   0.239  -1.5843   2.1178  -1.0343
 L75  H122  H  HCH2  0   0.242  -0.0002   1.4692  -1.3806
 L75  H131  H  HCH1  0   0.254  -1.2762  -0.5726  -2.4175
 L75  H141  H  HCH2  0   0.265  -3.5550   0.0165  -1.7615
 L75  H142  H  HCH2  0   0.246  -3.4340   1.5756  -2.5591
 L75  H161  H  HCR6  0   0.252  -3.2781  -2.1029  -3.2114
 L75  H171  H  HCR6  0   0.260  -3.8659  -3.1402  -5.3664
 L75  H181  H  HCR6  0   0.260  -4.4732  -1.7203  -7.3053
 L75  H191  H  HCR6  0   0.257  -4.5046   0.7421  -7.0559
 L75  H201  H  HCR6  0   0.250  -3.9140   1.7754  -4.8990
 L75  H3    H  HNH1  0   0.398  -0.2405  -0.7059  -4.2173
 L75  H221  H  HCR5  0   0.282   0.3500   1.7129  -5.7989
 L75  H231  H  HCR5  0   0.230  -1.1358   0.6922  -7.3419
 L75  H4    H  HOH1  0   0.454  -1.6184  -1.2164  -6.2656
 L75  H241  H  HCH2  0   0.261   0.6602  -0.8078  -8.7605
 L75  H242  H  HCH2  0   0.263   0.9102   0.9173  -8.5357
 L75  H261  H  HCR6  0   0.250   3.5020  -1.0678  -8.4988
 L75  H271  H  HCR6  0   0.254   5.2210  -1.2948  -6.7370
 L75  H281  H  HCR6  0   0.251   4.7278  -0.6365  -4.4125
 L75  H291  H  HCR6  0   0.253   2.4921   0.2654  -3.8187
 L75  H311  H  HCH2  0   0.232   0.4187  -2.5247   5.9314
 L75  H312  H  HCH2  0   0.268   1.8184  -1.5354   6.3315
 L75  H331  H  HCR6  0   0.269   0.1798   2.4591   9.4204
 L75  H361  H  HCR6  0   0.256  -2.6337  -1.5259  10.5478
 L75  H371  H  HCR6  0   0.256  -2.6975   0.5091  11.9509
 L75  H391  H  HCR5  0   0.265  -1.2705  -2.6165   8.0107
 L75  H321  H  HCR6  0   0.259  -1.3205   2.4694  11.4002

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
 L75  N1   C1    single    1.448  0.020  1.448
 L75  N1   C9    single    1.450  0.020  1.450
 L75  N1   C31   single    1.449  0.020  1.449
 L75  C1   C2    single    1.527  0.020  1.527
 L75  C1   H11   single    0.970  0.020  1.090
 L75  C1   H12   single    0.970  0.020  1.090
 L75  C2   C3    single    1.531  0.020  1.531
 L75  C2   N3    single    1.449  0.020  1.449
 L75  C2   H21   single    0.970  0.020  1.090
 L75  C3   O1    double    1.223  0.020  1.223
 L75  C3   N2    single    1.340  0.020  1.340
 L75  N2   C4    single    1.468  0.020  1.468
 L75  N2   H1    single    0.860  0.020  1.020
 L75  C4   C5    single    1.527  0.020  1.527
 L75  C4   C6    single    1.531  0.020  1.531
 L75  C4   C7    single    1.529  0.020  1.529
 L75  C5   H51   single    0.970  0.020  1.090
 L75  C5   H52   single    0.970  0.020  1.090
 L75  C5   H53   single    0.970  0.020  1.090
 L75  C6   H61   single    0.970  0.020  1.090
 L75  C6   H62   single    0.970  0.020  1.090
 L75  C6   H63   single    0.970  0.020  1.090
 L75  C7   H71   single    0.970  0.020  1.090
 L75  C7   H72   single    0.970  0.020  1.090
 L75  C7   H73   single    0.970  0.020  1.090
 L75  N3   C8    single    1.450  0.020  1.450
 L75  N3   C10   single    1.456  0.020  1.456
 L75  C8   C9    single    1.513  0.020  1.513
 L75  C8   H81   single    0.970  0.020  1.090
 L75  C8   H82   single    0.970  0.020  1.090
 L75  C9   H91   single    0.970  0.020  1.090
 L75  C9   H92   single    0.970  0.020  1.090
 L75  C10  C11   single    1.526  0.020  1.526
 L75  C10  H101  single    0.970  0.020  1.090
 L75  C10  H102  single    0.970  0.020  1.090
 L75  C11  O2    single    1.414  0.020  1.414
 L75  C11  C12   single    1.526  0.020  1.526
 L75  C11  H111  single    0.970  0.020  1.090
 L75  O2   H2    single    0.850  0.020  0.980
 L75  C12  C13   single    1.534  0.020  1.534
 L75  C12  H121  single    0.970  0.020  1.090
 L75  C12  H122  single    0.970  0.020  1.090
 L75  C13  C14   single    1.540  0.020  1.540
 L75  C13  C21   single    1.517  0.020  1.517
 L75  C13  H131  single    0.970  0.020  1.090
 L75  C14  C15   single    1.504  0.020  1.504
 L75  C14  H141  single    0.970  0.020  1.090
 L75  C14  H142  single    0.970  0.020  1.090
 L75  C15  C16   aromatic  1.395  0.020  1.395
 L75  C15  C20   aromatic  1.393  0.020  1.393
 L75  C16  C17   aromatic  1.388  0.020  1.388
 L75  C16  H161  single    0.930  0.020  1.080
 L75  C17  C18   aromatic  1.391  0.020  1.391
 L75  C17  H171  single    0.930  0.020  1.080
 L75  C18  C19   aromatic  1.389  0.020  1.389
 L75  C18  H181  single    0.930  0.020  1.080
 L75  C19  C20   aromatic  1.389  0.020  1.389
 L75  C19  H191  single    0.930  0.020  1.080
 L75  C20  H201  single    0.930  0.020  1.080
 L75  C21  O3    double    1.222  0.020  1.222
 L75  C21  N4    single    1.346  0.020  1.346
 L75  N4   C22   single    1.435  0.020  1.435
 L75  N4   H3    single    0.860  0.020  1.020
 L75  C22  C23   single    1.552  0.020  1.552
 L75  C22  C30   single    1.505  0.020  1.505
 L75  C22  H221  single    0.970  0.020  1.090
 L75  C23  O4    single    1.408  0.020  1.408
 L75  C23  C24   single    1.532  0.020  1.532
 L75  C23  H231  single    0.970  0.020  1.090
 L75  O4   H4    single    0.850  0.020  0.980
 L75  C24  C25   single    1.504  0.020  1.504
 L75  C24  H241  single    0.970  0.020  1.090
 L75  C24  H242  single    0.970  0.020  1.090
 L75  C25  C26   aromatic  1.385  0.020  1.385
 L75  C25  C30   aromatic  1.389  0.020  1.389
 L75  C26  C27   aromatic  1.393  0.020  1.393
 L75  C26  H261  single    0.930  0.020  1.080
 L75  C27  C28   aromatic  1.391  0.020  1.391
 L75  C27  H271  single    0.930  0.020  1.080
 L75  C28  C29   aromatic  1.391  0.020  1.391
 L75  C28  H281  single    0.930  0.020  1.080
 L75  C29  C30   aromatic  1.383  0.020  1.383
 L75  C29  H291  single    0.930  0.020  1.080
 L75  C31  C38   single    1.485  0.020  1.485
 L75  C31  H311  single    0.970  0.020  1.090
 L75  C31  H312  single    0.970  0.020  1.090
 L75  C32  C33   aromatic  1.387  0.020  1.387
 L75  C32  C37   aromatic  1.401  0.020  1.401
 L75  C32  H321  single    0.930  0.020  1.080
 L75  C33  C34   aromatic  1.384  0.020  1.384
 L75  C33  H331  single    0.930  0.020  1.080
 L75  C34  C35   aromatic  1.397  0.020  1.397
 L75  C34  O5    aromatic  1.352  0.020  1.352
 L75  C35  C36   aromatic  1.395  0.020  1.395
 L75  C35  C39   aromatic  1.436  0.020  1.436
 L75  C36  C37   aromatic  1.385  0.020  1.385
 L75  C36  H361  single    0.930  0.020  1.080
 L75  C37  H371  single    0.930  0.020  1.080
 L75  O5   C38   aromatic  1.363  0.020  1.363
 L75  C38  C39   aromatic  1.350  0.020  1.350
 L75  C39  H391  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
 L75  C31   N1   C9    112.70  3.000
 L75  C31   N1   C1    111.21  3.000
 L75  C9    N1   C1    109.58  3.000
 L75  H12   C1   H11   107.64  3.000
 L75  H12   C1   C2    108.97  3.000
 L75  H11   C1   C2    108.87  3.000
 L75  H12   C1   N1    109.07  3.000
 L75  H11   C1   N1    111.67  3.000
 L75  C2    C1   N1    110.53  3.000
 L75  H21   C2   N3    111.45  3.000
 L75  H21   C2   C3    109.86  3.000
 L75  N3    C2   C3    109.61  3.000
 L75  H21   C2   C1    107.67  3.000
 L75  N3    C2   C1    110.11  3.000
 L75  C3    C2   C1    108.07  3.000
 L75  N2    C3   O1    124.51  3.000
 L75  N2    C3   C2    114.50  3.000
 L75  O1    C3   C2    120.99  3.000
 L75  H1    N2   C4    116.67  3.000
 L75  H1    N2   C3    116.64  3.000
 L75  C4    N2   C3    126.65  3.000
 L75  C7    C4   C6    110.90  3.000
 L75  C7    C4   C5    109.16  3.000
 L75  C6    C4   C5    109.12  3.000
 L75  C7    C4   N2    110.88  3.000
 L75  C6    C4   N2    110.39  3.000
 L75  C5    C4   N2    106.28  3.000
 L75  H53   C5   H52   108.27  3.000
 L75  H53   C5   H51   107.84  3.000
 L75  H52   C5   H51   107.83  3.000
 L75  H53   C5   C4    111.39  3.000
 L75  H52   C5   C4    111.34  3.000
 L75  H51   C5   C4    110.03  3.000
 L75  H63   C6   H62   108.12  3.000
 L75  H63   C6   H61   108.42  3.000
 L75  H62   C6   H61   107.81  3.000
 L75  H63   C6   C4    111.86  3.000
 L75  H62   C6   C4    109.90  3.000
 L75  H61   C6   C4    110.60  3.000
 L75  H73   C7   H72   108.02  3.000
 L75  H73   C7   H71   107.82  3.000
 L75  H72   C7   H71   108.41  3.000
 L75  H73   C7   C4    109.87  3.000
 L75  H72   C7   C4    111.95  3.000
 L75  H71   C7   C4    110.64  3.000
 L75  C10   N3   C8    112.86  3.000
 L75  C10   N3   C2    114.06  3.000
 L75  C8    N3   C2    111.53  3.000
 L75  H82   C8   H81   107.19  3.000
 L75  H82   C8   C9    108.83  3.000
 L75  H81   C8   C9    108.94  3.000
 L75  H82   C8   N3    111.71  3.000
 L75  H81   C8   N3    108.81  3.000
 L75  C9    C8   N3    111.25  3.000
 L75  H92   C9   H91   107.30  3.000
 L75  H92   C9   C8    108.71  3.000
 L75  H91   C9   C8    109.75  3.000
 L75  H92   C9   N1    109.90  3.000
 L75  H91   C9   N1    111.32  3.000
 L75  C8    C9   N1    109.79  3.000
 L75  H102  C10  H101  104.77  3.000
 L75  H102  C10  C11   108.27  3.000
 L75  H101  C10  C11   109.61  3.000
 L75  H102  C10  N3    110.49  3.000
 L75  H101  C10  N3    111.09  3.000
 L75  C11   C10  N3    112.31  3.000
 L75  H111  C11  C12   108.34  3.000
 L75  H111  C11  O2    105.25  3.000
 L75  C12   C11  O2    113.26  3.000
 L75  H111  C11  C10   107.46  3.000
 L75  C12   C11  C10   110.52  3.000
 L75  O2    C11  C10   111.66  3.000
 L75  H2    O2   C11   108.21  3.000
 L75  H122  C12  H121  105.78  3.000
 L75  H122  C12  C13   108.78  3.000
 L75  H121  C12  C13   110.41  3.000
 L75  H122  C12  C11   106.69  3.000
 L75  H121  C12  C11   110.46  3.000
 L75  C13   C12  C11   114.29  3.000
 L75  H131  C13  C21   109.02  3.000
 L75  H131  C13  C14   108.01  3.000
 L75  C21   C13  C14   108.21  3.000
 L75  H131  C13  C12   108.04  3.000
 L75  C21   C13  C12   109.48  3.000
 L75  C14   C13  C12   113.98  3.000
 L75  H142  C14  H141  107.13  3.000
 L75  H142  C14  C15   110.20  3.000
 L75  H141  C14  C15   110.41  3.000
 L75  H142  C14  C13   109.09  3.000
 L75  H141  C14  C13   108.63  3.000
 L75  C15   C14  C13   111.27  3.000
 L75  C20   C15  C16   118.47  3.000
 L75  C20   C15  C14   121.14  3.000
 L75  C16   C15  C14   120.28  3.000
 L75  H161  C16  C17   119.58  3.000
 L75  H161  C16  C15   119.49  3.000
 L75  C17   C16  C15   120.93  3.000
 L75  H171  C17  C18   120.06  3.000
 L75  H171  C17  C16   119.88  3.000
 L75  C18   C17  C16   120.06  3.000
 L75  H181  C18  C19   120.24  3.000
 L75  H181  C18  C17   120.25  3.000
 L75  C19   C18  C17   119.51  3.000
 L75  H191  C19  C20   119.85  3.000
 L75  H191  C19  C18   120.00  3.000
 L75  C20   C19  C18   120.15  3.000
 L75  H201  C20  C19   119.61  3.000
 L75  H201  C20  C15   119.51  3.000
 L75  C19   C20  C15   120.88  3.000
 L75  N4    C21  O3    123.53  3.000
 L75  N4    C21  C13   114.73  3.000
 L75  O3    C21  C13   121.74  3.000
 L75  H3    N4   C22   117.09  3.000
 L75  H3    N4   C21   118.02  3.000
 L75  C22   N4   C21   124.89  3.000
 L75  H221  C22  C30   109.91  3.000
 L75  H221  C22  C23   108.65  3.000
 L75  C30   C22  C23   102.86  3.000
 L75  H221  C22  N4    107.87  3.000
 L75  C30   C22  N4    113.38  3.000
 L75  C23   C22  N4    114.03  3.000
 L75  H231  C23  C24   112.04  3.000
 L75  H231  C23  O4    110.97  3.000
 L75  C24   C23  O4    108.17  3.000
 L75  H231  C23  C22   110.96  3.000
 L75  C24   C23  C22   103.27  3.000
 L75  O4    C23  C22   111.18  3.000
 L75  H4    O4   C23   108.68  3.000
 L75  H242  C24  H241  107.09  3.000
 L75  H242  C24  C25   110.39  3.000
 L75  H241  C24  C25   113.94  3.000
 L75  H242  C24  C23   109.65  3.000
 L75  H241  C24  C23   112.30  3.000
 L75  C25   C24  C23   103.46  3.000
 L75  C30   C25  C26   120.17  3.000
 L75  C30   C25  C24   110.01  3.000
 L75  C26   C25  C24   129.82  3.000
 L75  H261  C26  C27   120.17  3.000
 L75  H261  C26  C25   120.89  3.000
 L75  C27   C26  C25   118.94  3.000
 L75  H271  C27  C28   119.71  3.000
 L75  H271  C27  C26   119.62  3.000
 L75  C28   C27  C26   120.67  3.000
 L75  H281  C28  C29   119.90  3.000
 L75  H281  C28  C27   119.81  3.000
 L75  C29   C28  C27   120.29  3.000
 L75  H291  C29  C30   120.70  3.000
 L75  H291  C29  C28   120.60  3.000
 L75  C30   C29  C28   118.70  3.000
 L75  C29   C30  C25   121.24  3.000
 L75  C29   C30  C22   128.78  3.000
 L75  C25   C30  C22   109.98  3.000
 L75  H312  C31  H311  106.50  3.000
 L75  H312  C31  C38   109.29  3.000
 L75  H311  C31  C38   107.71  3.000
 L75  H312  C31  N1    108.10  3.000
 L75  H311  C31  N1    112.93  3.000
 L75  C38   C31  N1    112.12  3.000
 L75  H321  C32  C37   119.37  3.000
 L75  H321  C32  C33   119.24  3.000
 L75  C37   C32  C33   121.39  3.000
 L75  H331  C33  C34   121.92  3.000
 L75  H331  C33  C32   121.70  3.000
 L75  C34   C33  C32   116.38  3.000
 L75  O5    C34  C35   110.09  3.000
 L75  O5    C34  C33   126.39  3.000
 L75  C35   C34  C33   123.52  3.000
 L75  C39   C35  C36   135.65  3.000
 L75  C39   C35  C34   105.19  3.000
 L75  C36   C35  C34   119.16  3.000
 L75  H361  C36  C37   120.77  3.000
 L75  H361  C36  C35   120.97  3.000
 L75  C37   C36  C35   118.26  3.000
 L75  H371  C37  C36   119.57  3.000
 L75  H371  C37  C32   119.14  3.000
 L75  C36   C37  C32   121.29  3.000
 L75  C38   O5   C34   107.01  3.000
 L75  C39   C38  O5    111.40  3.000
 L75  C39   C38  C31   131.63  3.000
 L75  O5    C38  C31   116.97  3.000
 L75  H391  C39  C38   125.79  3.000
 L75  H391  C39  C35   127.90  3.000
 L75  C38   C39  C35   106.31  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
 L75  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 L75  CONST_02  C18   C19  C20  C15     0.00   0.0  0
 L75  CONST_03  C19   C20  C15  C16     0.00   0.0  0
 L75  CONST_04  C19   C18  C17  C16     0.00   0.0  0
 L75  CONST_05  C20   C15  C16  C17     0.00   0.0  0
 L75  CONST_06  C20   C19  C18  C17     0.00   0.0  0
 L75  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 L75  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 L75  CONST_09  C29   C30  C25  C26     0.00   0.0  0
 L75  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 L75  CONST_11  C30   C25  C26  C27     0.00   0.0  0
 L75  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 L75  CONST_13  C35   C34  C33  C32     0.00   0.0  0
 L75  CONST_14  O5    C34  C33  C32   180.00   0.0  0
 L75  CONST_15  C35   C36  C37  C32     0.00   0.0  0
 L75  CONST_16  C36   C37  C32  C33     0.00   0.0  0
 L75  CONST_17  C36   C35  C34  C33     0.00   0.0  0
 L75  CONST_18  C39   C35  C34  C33   180.00   0.0  0
 L75  CONST_19  C38   O5   C34  C33   180.00   0.0  0
 L75  CONST_20  C37   C32  C33  C34     0.00   0.0  0
 L75  CONST_21  C37   C36  C35  C34     0.00   0.0  0
 L75  CONST_22  C38   C39  C35  C34     0.00   0.0  0
 L75  CONST_23  C39   C38  O5   C34     0.00   0.0  0
 L75  CONST_24  C38   O5   C34  C35     0.00   0.0  0
 L75  CONST_25  O5    C38  C39  C35     0.00   0.0  0
 L75  CONST_26  O5    C34  C35  C36   180.00   0.0  0
 L75  CONST_27  C38   C39  C35  C36   180.00   0.0  0
 L75  CONST_28  C39   C35  C36  C37   180.00   0.0  0
 L75  CONST_29  C39   C35  C34  O5      0.00   0.0  0
 L75  CONST_30  C17   C16  C15  C14   180.00   0.0  0
 L75  CONST_31  C19   C20  C15  C14   180.00   0.0  0
 L75  CONST_32  C34   O5   C38  C31   180.00   0.0  0
 L75  CONST_33  C35   C39  C38  C31   180.00   0.0  0
 L75  CONST_34  H171  C17  C16  C15   180.00   0.0  0
 L75  CONST_35  H191  C19  C20  C15   180.00   0.0  0
 L75  CONST_36  H201  C20  C15  C16   180.00   0.0  0
 L75  CONST_37  H181  C18  C17  C16   180.00   0.0  0
 L75  CONST_38  H161  C16  C17  C18   180.00   0.0  0
 L75  CONST_39  H291  C29  C30  C22     0.00   0.0  0
 L75  CONST_40  H261  C26  C25  C24     0.00   0.0  0
 L75  CONST_41  H271  C27  C26  C25   180.00   0.0  0
 L75  CONST_42  H281  C28  C27  C26   180.00   0.0  0
 L75  CONST_43  H361  C36  C37  C32   180.00   0.0  0
 L75  CONST_44  H371  C37  C32  C33   180.00   0.0  0
 L75  CONST_45  H321  C32  C33  C34   180.00   0.0  0
 L75  CONST_46  H391  C39  C35  C34   180.00   0.0  0
 L75  CONST_47  H331  C33  C34  C35   180.00   0.0  0
 L75  CONST_48  C4    N2   C3   C2    180.00   0.0  0
 L75  CONST_49  C22   N4   C21  C13   180.00   0.0  0
 L75  CONST_50  C22   N4   C21  O3      0.00   0.0  0
 L75  CONST_51  H1    N2   C3   C2      0.00   0.0  0
 L75  CONST_52  C4    N2   C3   O1      0.00   0.0  0
 L75  CONST_53  H3    N4   C21  C13     0.00   0.0  0
 L75  Var_01    N3    C8   C9   N1     57.50  30.0  1
 L75  Var_02    C8    C9   N1   C1    -59.65  30.0  1
 L75  Var_03    C9    N1   C1   C2     59.93  30.0  1
 L75  Var_04    C9    C8   N3   C2    -55.48  30.0  1
 L75  Var_05    C26   C25  C24  C23   160.68  30.0  1
 L75  Var_06    O5    C38  C31  N1    -56.86  30.0  2
 L75  Var_07    C38   C31  N1   C1    169.72  30.0  3
 L75  Var_08    C11   C10  N3   C2    127.13  30.0  3
 L75  Var_09    C16   C15  C14  C13    74.71  30.0  2
 L75  Var_10    C5    C4   N2   C3    179.62  30.0  3
 L75  Var_11    H51   C5   C4   N2   -179.03  30.0  3
 L75  Var_12    H61   C6   C4   N2     58.86  30.0  3
 L75  Var_13    H71   C7   C4   N2    -56.95  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
 L75  chir_01  C2   C1   C3   N3   negativ
 L75  chir_02  C11  O2   C12  C10  negativ
 L75  chir_03  C13  C12  C14  C21  negativ
 L75  chir_04  C22  N4   C23  C30  positiv
 L75  chir_05  C23  O4   C24  C22  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
 L75  plan-1  C14   0.020
 L75  plan-1  C15   0.020
 L75  plan-1  C16   0.020
 L75  plan-1  C17   0.020
 L75  plan-1  C18   0.020
 L75  plan-1  C19   0.020
 L75  plan-1  C20   0.020
 L75  plan-1  H161  0.020
 L75  plan-1  H171  0.020
 L75  plan-1  H181  0.020
 L75  plan-1  H191  0.020
 L75  plan-1  H201  0.020
 L75  plan-2  C22   0.020
 L75  plan-2  C24   0.020
 L75  plan-2  C25   0.020
 L75  plan-2  C26   0.020
 L75  plan-2  C27   0.020
 L75  plan-2  C28   0.020
 L75  plan-2  C29   0.020
 L75  plan-2  C30   0.020
 L75  plan-2  H261  0.020
 L75  plan-2  H271  0.020
 L75  plan-2  H281  0.020
 L75  plan-2  H291  0.020
 L75  plan-3  C31   0.020
 L75  plan-3  C32   0.020
 L75  plan-3  C33   0.020
 L75  plan-3  C34   0.020
 L75  plan-3  C35   0.020
 L75  plan-3  C36   0.020
 L75  plan-3  C37   0.020
 L75  plan-3  O5    0.020
 L75  plan-3  C38   0.020
 L75  plan-3  C39   0.020
 L75  plan-3  H331  0.020
 L75  plan-3  H361  0.020
 L75  plan-3  H371  0.020
 L75  plan-3  H391  0.020
 L75  plan-3  H321  0.020
 L75  plan-4  C13   0.020
 L75  plan-4  C21   0.020
 L75  plan-4  O3    0.020
 L75  plan-4  N4    0.020
 L75  plan-4  C22   0.020
 L75  plan-4  H3    0.020
 L75  plan-5  C2    0.020
 L75  plan-5  C3    0.020
 L75  plan-5  O1    0.020
 L75  plan-5  N2    0.020
 L75  plan-5  C4    0.020
 L75  plan-5  H1    0.020

