# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 18:13:31 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
#
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
 1IN  1IN  '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide (non-preferred name)'  ligand  96  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1IN
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
 1IN  C1    C  CH2   0  -0.310   1.5083  -1.4914   3.5021
 1IN  C2    C  CH1   0  -0.186   1.4156  -0.4202   2.4124
 1IN  C3    C  C     0   0.555   2.3832  -0.8037   1.2895
 1IN  O4    O  OH1   0  -0.667  -0.8890   1.3002  -7.4378
 1IN  O5    O  O     0  -0.498   2.0196  -0.6120   6.0710
 1IN  C7    C  CH3   0  -0.681   5.2448   1.2661   0.1808
 1IN  C8    C  CH2   0  -0.280  -0.9436  -0.1948   2.9014
 1IN  C9    C  CH2   0  -0.342  -0.8278  -1.2674   3.9673
 1IN  C11   C  CH1   0   0.044  -0.6405  -0.0449  -0.4848
 1IN  C12   C  CH2   0  -0.465  -0.6130   0.9623  -1.6314
 1IN  C13   C  CH1   0  -0.386  -1.0247   0.3908  -2.9953
 1IN  C14   C  CH2   0  -0.482  -2.5455   0.4084  -3.2198
 1IN  C15   C  CR6   0   0.100  -2.9467  -0.0937  -4.5802
 1IN  C16   C  CR16  0  -0.309  -2.6355  -1.3948  -4.9779
 1IN  C19   C  CR16  0  -0.251  -3.9891   0.2616  -6.7376
 1IN  C20   C  CR16  0  -0.325  -3.6235   0.7273  -5.4787
 1IN  C21   C  C     0   0.567  -0.3604   1.1985  -4.0984
 1IN  C22   C  CR15  0  -0.138   1.1583   1.0336  -6.0524
 1IN  C24   C  CH2   0  -0.496   0.6344  -0.6397  -7.7165
 1IN  C27   C  CH2   0  -0.502   0.2032   0.1275   8.0207
 1IN  C30   C  CR15  0  -0.252   2.4368   0.2262  -6.2810
 1IN  C32   C  CR16  0  -0.193  -1.6022  -0.4042   9.7121
 1IN  C33   C  CR16  0  -0.318  -2.6958   0.0009  10.4615
 1IN  C34   C  CR16  0  -0.076  -3.1176   1.3178  10.3582
 1IN  C35   C  CR16  0  -0.101  -1.4714   1.8078   8.8680
 1IN  N1    N  NT    0  -0.465   0.5115  -1.2535   4.5225
 1IN  O1    O  O     0  -0.488   2.2231  -1.8371   0.6565
 1IN  N2    N  NH1   0  -0.646   3.3772   0.0698   1.0839
 1IN  C4    C  CT    0   0.100   4.3963   0.0056   0.0283
 1IN  C5    C  CH3   0  -0.642   5.2853  -1.2251   0.2050
 1IN  C6    C  CH3   0  -0.649   3.7333   0.0027  -1.3508
 1IN  N3    N  NT    0  -0.426   0.0679  -0.3609   1.8746
 1IN  O2    O  OH1   0  -0.658  -1.9134  -0.6178  -0.2664
 1IN  C17   C  CR16  0  -0.238  -2.9913  -1.8616  -6.2350
 1IN  C18   C  CR16  0  -0.270  -3.6715  -1.0336  -7.1208
 1IN  O3    O  O     0  -0.494  -0.4970   2.4113  -4.1712
 1IN  N4    N  NH1   0  -0.636   0.3795   0.4807  -4.9626
 1IN  C23   C  CR15  0   0.059   0.4364   0.8523  -7.3971
 1IN  C25   C  CH2   0  -0.457   1.9418  -1.0424  -7.0056
 1IN  C28   C  CR6   0   0.027  -0.9604   0.5127   8.8875
 1IN  N5    N  N     0  -0.402  -2.5182   2.2095   9.5776
 1IN  H11A  H  HCH2  0   0.275   2.5023  -1.4952   3.9424
 1IN  H12   H  HCH2  0   0.256   1.3266  -2.4738   3.0591
 1IN  H2    H  HCH1  0   0.234   1.7181   0.5438   2.8582
 1IN  HO4   H  HOH1  0   0.450  -1.4145   0.7755  -6.8229
 1IN  H71   H  HCH3  0   0.243   6.0228   1.2901  -0.5818
 1IN  H72   H  HCH3  0   0.238   4.6409   2.1691   0.0716
 1IN  H73   H  HCH3  0   0.239   5.7346   1.2985   1.1562
 1IN  H81   H  HCH2  0   0.201  -0.8821   0.7941   3.3883
 1IN  H82   H  HCH2  0   0.248  -1.9289  -0.2611   2.4388
 1IN  H91   H  HCH2  0   0.279  -1.5805  -1.1133   4.7351
 1IN  H92   H  HCH2  0   0.255  -1.0115  -2.2525   3.5297
 1IN  H101  H  HCH2  0   0.236   0.8712   1.0645   0.5435
 1IN  H102  H  HCH2  0   0.236  -0.7379   1.4264   1.0889
 1IN  H11   H  HCH1  0   0.227   0.0095  -0.8840  -0.7506
 1IN  H121  H  HCH2  0   0.246   0.4139   1.3353  -1.6948
 1IN  H122  H  HCH2  0   0.239  -1.2292   1.8339  -1.3855
 1IN  H13   H  HCH1  0   0.253  -0.6796  -0.6478  -3.0482
 1IN  H141  H  HCH2  0   0.266  -3.0146  -0.2064  -2.4511
 1IN  H142  H  HCH2  0   0.246  -2.9140   1.4270  -3.0780
 1IN  H16   H  HCR6  0   0.255  -2.1092  -2.0532  -4.2959
 1IN  H19   H  HCR6  0   0.258  -4.5153   0.9162  -7.4203
 1IN  H20   H  HCR6  0   0.253  -3.8696   1.7426  -5.1919
 1IN  H22   H  HCR5  0   0.261   1.3611   2.0812  -5.8288
 1IN  H241  H  HCH2  0   0.245   0.6647  -0.8176  -8.7915
 1IN  H242  H  HCH2  0   0.232  -0.2126  -1.2145  -7.3293
 1IN  H271  H  HCH2  0   0.255   0.7866  -0.6527   8.5126
 1IN  H272  H  HCH2  0   0.254   0.8670   0.9838   7.8904
 1IN  H30   H  HCR5  0   0.250   3.0344   0.8110  -6.9874
 1IN  H33   H  HCR6  0   0.270  -3.2118  -0.6873  11.1168
 1IN  H34   H  HCR6  0   0.261  -3.9701   1.6672  10.9302
 1IN  H35   H  HCR6  0   0.255  -0.9988   2.5589   8.2409
 1IN  HN2   H  HNH1  0   0.402   3.3963   0.8854   1.6763
 1IN  H51   H  HCH3  0   0.227   5.7657  -1.2180   1.1847
 1IN  H52   H  HCH3  0   0.240   4.7193  -2.1494   0.1081
 1IN  H53   H  HCH3  0   0.226   6.0703  -1.2293  -0.5530
 1IN  H61   H  HCH3  0   0.227   3.0639   0.8583  -1.4607
 1IN  H62   H  HCH3  0   0.231   4.4914   0.0675  -2.1326
 1IN  H63   H  HCH3  0   0.239   3.1555  -0.9041  -1.5187
 1IN  HO2   H  HOH1  0   0.442  -2.5284   0.0865  -0.0329
 1IN  H17   H  HCR6  0   0.258  -2.7382  -2.8739  -6.5229
 1IN  H18   H  HCR6  0   0.257  -3.9494  -1.3951  -8.1022
 1IN  HN4   H  HNH1  0   0.397   0.4296  -0.5137  -4.8059
 1IN  H23   H  HCR5  0   0.238   0.9764   1.4541  -8.1348
 1IN  H251  H  HCH2  0   0.246   2.6958  -1.4209  -7.6958
 1IN  H252  H  HCH2  0   0.229   1.7608  -1.8443  -6.2841
 1IN  C10   C  CH2   0  -0.320  -0.0865   0.5940   0.7852
 1IN  C31   C  C     0   0.573   0.8523  -0.7464   5.7304
 1IN  C29   C  CH3   0  -0.655   3.2853  -0.0335  -5.0495
 1IN  C26   C  CH2   0  -0.598  -0.2838  -0.3636   6.6598
 1IN  H32   H  HCR6  0   0.265  -1.2471  -1.4262   9.7722
 1IN  H291  H  HCH3  0   0.233   4.1856  -0.5893  -5.3155
 1IN  H292  H  HCH3  0   0.230   3.5992   0.9000  -4.5798
 1IN  H293  H  HCH3  0   0.216   2.7528  -0.6192  -4.2982
 1IN  H261  H  HCH2  0   0.276  -0.8845   0.4186   6.1848
 1IN  H262  H  HCH2  0   0.281  -0.9576  -1.2147   6.7957

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
 1IN  C1   C2    single    1.531  0.020  1.531
 1IN  C1   N1    single    1.446  0.020  1.446
 1IN  C1   H11A  single    0.970  0.020  1.090
 1IN  C1   H12   single    0.970  0.020  1.090
 1IN  C2   C3    single    1.531  0.020  1.531
 1IN  C2   N3    single    1.452  0.020  1.452
 1IN  C2   H2    single    0.970  0.020  1.090
 1IN  C3   O1    double    1.222  0.020  1.222
 1IN  C3   N2    single    1.339  0.020  1.339
 1IN  O4   C23   single    1.400  0.020  1.400
 1IN  O4   HO4   single    0.850  0.020  0.980
 1IN  O5   C31   double    1.223  0.020  1.223
 1IN  C7   C4    single    1.527  0.020  1.527
 1IN  C7   H71   single    0.970  0.020  1.090
 1IN  C7   H72   single    0.970  0.020  1.090
 1IN  C7   H73   single    0.970  0.020  1.090
 1IN  C8   C9    single    1.517  0.020  1.517
 1IN  C8   N3    single    1.451  0.020  1.451
 1IN  C8   H81   single    0.970  0.020  1.090
 1IN  C8   H82   single    0.970  0.020  1.090
 1IN  C9   N1    single    1.450  0.020  1.450
 1IN  C9   H91   single    0.970  0.020  1.090
 1IN  C9   H92   single    0.970  0.020  1.090
 1IN  C10  C11   single    1.526  0.020  1.526
 1IN  C10  N3    single    1.457  0.020  1.457
 1IN  C10  H101  single    0.970  0.020  1.090
 1IN  C10  H102  single    0.970  0.020  1.090
 1IN  C11  C12   single    1.526  0.020  1.526
 1IN  C11  O2    single    1.413  0.020  1.413
 1IN  C11  H11   single    0.970  0.020  1.090
 1IN  C12  C13   single    1.535  0.020  1.535
 1IN  C12  H121  single    0.970  0.020  1.090
 1IN  C12  H122  single    0.970  0.020  1.090
 1IN  C13  C14   single    1.537  0.020  1.537
 1IN  C13  C21   single    1.520  0.020  1.520
 1IN  C13  H13   single    0.970  0.020  1.090
 1IN  C14  C15   single    1.505  0.020  1.505
 1IN  C14  H141  single    0.970  0.020  1.090
 1IN  C14  H142  single    0.970  0.020  1.090
 1IN  C15  C16   aromatic  1.396  0.020  1.396
 1IN  C15  C20   aromatic  1.393  0.020  1.393
 1IN  C16  C17   aromatic  1.387  0.020  1.387
 1IN  C16  H16   single    0.930  0.020  1.080
 1IN  C19  C20   aromatic  1.391  0.020  1.391
 1IN  C19  C18   aromatic  1.388  0.020  1.388
 1IN  C19  H19   single    0.930  0.020  1.080
 1IN  C20  H20   single    0.930  0.020  1.080
 1IN  C21  O3    double    1.223  0.020  1.223
 1IN  C21  N4    single    1.345  0.020  1.345
 1IN  C22  C30   single    1.529  0.020  1.529
 1IN  C22  N4    single    1.449  0.020  1.449
 1IN  C22  C23   single    1.537  0.020  1.537
 1IN  C22  H22   single    0.970  0.020  1.090
 1IN  C24  C23   single    1.539  0.020  1.539
 1IN  C24  C25   single    1.542  0.020  1.542
 1IN  C24  H241  single    0.970  0.020  1.090
 1IN  C24  H242  single    0.970  0.020  1.090
 1IN  C27  C26   single    1.527  0.020  1.527
 1IN  C27  C28   single    1.501  0.020  1.501
 1IN  C27  H271  single    0.970  0.020  1.090
 1IN  C27  H272  single    0.970  0.020  1.090
 1IN  C30  C25   single    1.543  0.020  1.543
 1IN  C30  C29   single    1.518  0.020  1.518
 1IN  C30  H30   single    0.970  0.020  1.090
 1IN  C31  N1    single    1.354  0.020  1.354
 1IN  C31  C26   single    1.517  0.020  1.517
 1IN  C32  C33   aromatic  1.386  0.020  1.386
 1IN  C32  C28   aromatic  1.390  0.020  1.390
 1IN  C32  H32   single    0.930  0.020  1.080
 1IN  C33  C34   aromatic  1.387  0.020  1.387
 1IN  C33  H33   single    0.930  0.020  1.080
 1IN  C34  N5    aromatic  1.328  0.020  1.328
 1IN  C34  H34   single    0.930  0.020  1.080
 1IN  C35  C28   aromatic  1.392  0.020  1.392
 1IN  C35  N5    aromatic  1.327  0.020  1.327
 1IN  C35  H35   single    0.930  0.020  1.080
 1IN  N2   C4    single    1.469  0.020  1.469
 1IN  N2   HN2   single    0.860  0.020  1.020
 1IN  C4   C5    single    1.529  0.020  1.529
 1IN  C4   C6    single    1.530  0.020  1.530
 1IN  C5   H51   single    0.970  0.020  1.090
 1IN  C5   H52   single    0.970  0.020  1.090
 1IN  C5   H53   single    0.970  0.020  1.090
 1IN  C6   H61   single    0.970  0.020  1.090
 1IN  C6   H62   single    0.970  0.020  1.090
 1IN  C6   H63   single    0.970  0.020  1.090
 1IN  O2   HO2   single    0.850  0.020  0.980
 1IN  C17  C18   aromatic  1.390  0.020  1.390
 1IN  C17  H17   single    0.930  0.020  1.080
 1IN  C18  H18   single    0.930  0.020  1.080
 1IN  N4   HN4   single    0.860  0.020  1.020
 1IN  C23  H23   single    0.970  0.020  1.090
 1IN  C25  H251  single    0.970  0.020  1.090
 1IN  C25  H252  single    0.970  0.020  1.090
 1IN  C29  H291  single    0.970  0.020  1.090
 1IN  C29  H292  single    0.970  0.020  1.090
 1IN  C29  H293  single    0.970  0.020  1.090
 1IN  C26  H261  single    0.970  0.020  1.090
 1IN  C26  H262  single    0.970  0.020  1.090

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
 1IN  H12   C1   H11A  108.24  3.000
 1IN  H12   C1   N1    108.62  3.000
 1IN  H11A  C1   N1    110.18  3.000
 1IN  H12   C1   C2    109.29  3.000
 1IN  H11A  C1   C2    110.25  3.000
 1IN  N1    C1   C2    110.21  3.000
 1IN  H2    C2   N3    111.60  3.000
 1IN  H2    C2   C3    109.97  3.000
 1IN  N3    C2   C3    108.97  3.000
 1IN  H2    C2   C1    107.87  3.000
 1IN  N3    C2   C1    110.39  3.000
 1IN  C3    C2   C1    107.97  3.000
 1IN  N2    C3   O1    124.70  3.000
 1IN  N2    C3   C2    114.72  3.000
 1IN  O1    C3   C2    120.58  3.000
 1IN  HO4   O4   C23   108.88  3.000
 1IN  H73   C7   H72   108.23  3.000
 1IN  H73   C7   H71   107.71  3.000
 1IN  H72   C7   H71   107.86  3.000
 1IN  H73   C7   C4    111.28  3.000
 1IN  H72   C7   C4    111.43  3.000
 1IN  H71   C7   C4    110.19  3.000
 1IN  H82   C8   H81   106.97  3.000
 1IN  H82   C8   N3    108.82  3.000
 1IN  H81   C8   N3    112.08  3.000
 1IN  H82   C8   C9    108.91  3.000
 1IN  H81   C8   C9    108.62  3.000
 1IN  N3    C8   C9    111.30  3.000
 1IN  H92   C9   H91   107.12  3.000
 1IN  H92   C9   N1    108.49  3.000
 1IN  H91   C9   N1    111.60  3.000
 1IN  H92   C9   C8    110.06  3.000
 1IN  H91   C9   C8    110.10  3.000
 1IN  N1    C9   C8    109.44  3.000
 1IN  H11   C11  O2    105.18  3.000
 1IN  H11   C11  C12   108.23  3.000
 1IN  O2    C11  C12   113.57  3.000
 1IN  H11   C11  C10   107.91  3.000
 1IN  O2    C11  C10   111.61  3.000
 1IN  C12   C11  C10   110.02  3.000
 1IN  H122  C12  H121  105.65  3.000
 1IN  H122  C12  C13   110.17  3.000
 1IN  H121  C12  C13   109.09  3.000
 1IN  H122  C12  C11   110.26  3.000
 1IN  H121  C12  C11   106.58  3.000
 1IN  C13   C12  C11   114.64  3.000
 1IN  H13   C13  C21   109.33  3.000
 1IN  H13   C13  C14   108.38  3.000
 1IN  C21   C13  C14   108.68  3.000
 1IN  H13   C13  C12   108.14  3.000
 1IN  C21   C13  C12   109.25  3.000
 1IN  C14   C13  C12   113.00  3.000
 1IN  H142  C14  H141  106.81  3.000
 1IN  H142  C14  C15   109.79  3.000
 1IN  H141  C14  C15   109.55  3.000
 1IN  H142  C14  C13   108.99  3.000
 1IN  H141  C14  C13   108.43  3.000
 1IN  C15   C14  C13   113.08  3.000
 1IN  C20   C15  C16   118.30  3.000
 1IN  C20   C15  C14   121.08  3.000
 1IN  C16   C15  C14   120.62  3.000
 1IN  H16   C16  C17   119.35  3.000
 1IN  H16   C16  C15   119.67  3.000
 1IN  C17   C16  C15   120.98  3.000
 1IN  H19   C19  C18   120.10  3.000
 1IN  H19   C19  C20   119.74  3.000
 1IN  C18   C19  C20   120.15  3.000
 1IN  H20   C20  C19   119.58  3.000
 1IN  H20   C20  C15   119.48  3.000
 1IN  C19   C20  C15   120.95  3.000
 1IN  N4    C21  O3    123.54  3.000
 1IN  N4    C21  C13   115.03  3.000
 1IN  O3    C21  C13   121.43  3.000
 1IN  H22   C22  C23   112.34  3.000
 1IN  H22   C22  N4    108.21  3.000
 1IN  C23   C22  N4    111.14  3.000
 1IN  H22   C22  C30   112.48  3.000
 1IN  C23   C22  C30   101.51  3.000
 1IN  N4    C22  C30   111.12  3.000
 1IN  H242  C24  H241  106.54  3.000
 1IN  H242  C24  C25   110.85  3.000
 1IN  H241  C24  C25   112.86  3.000
 1IN  H242  C24  C23   109.65  3.000
 1IN  H241  C24  C23   111.50  3.000
 1IN  C25   C24  C23   105.47  3.000
 1IN  H272  C27  H271  106.84  3.000
 1IN  H272  C27  C28   109.82  3.000
 1IN  H271  C27  C28   109.73  3.000
 1IN  H272  C27  C26   109.88  3.000
 1IN  H271  C27  C26   110.02  3.000
 1IN  C28   C27  C26   110.49  3.000
 1IN  H30   C30  C29   108.05  3.000
 1IN  H30   C30  C25   108.14  3.000
 1IN  C29   C30  C25   114.82  3.000
 1IN  H30   C30  C22   105.71  3.000
 1IN  C29   C30  C22   115.87  3.000
 1IN  C25   C30  C22   103.66  3.000
 1IN  H32   C32  C28   120.24  3.000
 1IN  H32   C32  C33   120.28  3.000
 1IN  C28   C32  C33   119.48  3.000
 1IN  H33   C33  C34   120.29  3.000
 1IN  H33   C33  C32   121.20  3.000
 1IN  C34   C33  C32   118.50  3.000
 1IN  H34   C34  N5    116.65  3.000
 1IN  H34   C34  C33   120.38  3.000
 1IN  N5    C34  C33   122.97  3.000
 1IN  H35   C35  N5    116.27  3.000
 1IN  H35   C35  C28   119.43  3.000
 1IN  N5    C35  C28   124.30  3.000
 1IN  C31   N1   C9    125.30  3.000
 1IN  C31   N1   C1    121.18  3.000
 1IN  C9    N1   C1    111.40  3.000
 1IN  HN2   N2   C4    116.39  3.000
 1IN  HN2   N2   C3    116.85  3.000
 1IN  C4    N2   C3    126.64  3.000
 1IN  C6    C4   C5    110.77  3.000
 1IN  C6    C4   N2    110.32  3.000
 1IN  C5    C4   N2    110.84  3.000
 1IN  C6    C4   C7    109.41  3.000
 1IN  C5    C4   C7    109.26  3.000
 1IN  N2    C4   C7    106.12  3.000
 1IN  H53   C5   H52   108.01  3.000
 1IN  H53   C5   H51   107.88  3.000
 1IN  H52   C5   H51   108.33  3.000
 1IN  H53   C5   C4    109.95  3.000
 1IN  H52   C5   C4    111.78  3.000
 1IN  H51   C5   C4    110.77  3.000
 1IN  H63   C6   H62   107.93  3.000
 1IN  H63   C6   H61   108.17  3.000
 1IN  H62   C6   H61   107.90  3.000
 1IN  H63   C6   C4    111.76  3.000
 1IN  H62   C6   C4    110.16  3.000
 1IN  H61   C6   C4    110.78  3.000
 1IN  C10   N3   C8    112.35  3.000
 1IN  C10   N3   C2    113.70  3.000
 1IN  C8    N3   C2    112.92  3.000
 1IN  HO2   O2   C11   108.42  3.000
 1IN  H17   C17  C18   120.13  3.000
 1IN  H17   C17  C16   119.71  3.000
 1IN  C18   C17  C16   120.16  3.000
 1IN  H18   C18  C17   120.30  3.000
 1IN  H18   C18  C19   120.23  3.000
 1IN  C17   C18  C19   119.47  3.000
 1IN  HN4   N4   C22   117.82  3.000
 1IN  HN4   N4   C21   116.99  3.000
 1IN  C22   N4   C21   125.11  3.000
 1IN  H23   C23  C24   109.25  3.000
 1IN  H23   C23  C22   107.05  3.000
 1IN  C24   C23  C22   103.63  3.000
 1IN  H23   C23  O4    105.77  3.000
 1IN  C24   C23  O4    115.22  3.000
 1IN  C22   C23  O4    115.62  3.000
 1IN  H252  C25  H251  106.12  3.000
 1IN  H252  C25  C30   110.25  3.000
 1IN  H251  C25  C30   111.17  3.000
 1IN  H252  C25  C24   110.81  3.000
 1IN  H251  C25  C24   112.67  3.000
 1IN  C30   C25  C24   105.89  3.000
 1IN  C35   C28  C32   116.90  3.000
 1IN  C35   C28  C27   121.00  3.000
 1IN  C32   C28  C27   122.08  3.000
 1IN  C35   N5   C34   117.85  3.000
 1IN  H102  C10  H101  104.72  3.000
 1IN  H102  C10  N3    110.64  3.000
 1IN  H101  C10  N3    110.75  3.000
 1IN  H102  C10  C11   109.37  3.000
 1IN  H101  C10  C11   108.30  3.000
 1IN  N3    C10  C11   112.73  3.000
 1IN  C26   C31  N1    116.91  3.000
 1IN  C26   C31  O5    121.09  3.000
 1IN  N1    C31  O5    122.00  3.000
 1IN  H293  C29  H292  107.65  3.000
 1IN  H293  C29  H291  107.28  3.000
 1IN  H292  C29  H291  107.67  3.000
 1IN  H293  C29  C30   112.18  3.000
 1IN  H292  C29  C30   111.33  3.000
 1IN  H291  C29  C30   110.53  3.000
 1IN  H262  C26  H261  105.77  3.000
 1IN  H262  C26  C31   109.95  3.000
 1IN  H261  C26  C31   108.99  3.000
 1IN  H262  C26  C27   109.63  3.000
 1IN  H261  C26  C27   109.39  3.000
 1IN  C31   C26  C27   112.86  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
 1IN  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 1IN  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 1IN  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 1IN  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 1IN  CONST_05  C17  C16  C15  C20     0.00   0.0  0
 1IN  CONST_06  C17  C18  C19  C20     0.00   0.0  0
 1IN  CONST_07  N5   C34  C33  C32     0.00   0.0  0
 1IN  CONST_08  N5   C35  C28  C32     0.00   0.0  0
 1IN  CONST_09  C35  C28  C32  C33     0.00   0.0  0
 1IN  CONST_10  C35  N5   C34  C33     0.00   0.0  0
 1IN  CONST_11  C28  C32  C33  C34     0.00   0.0  0
 1IN  CONST_12  C28  C35  N5   C34     0.00   0.0  0
 1IN  CONST_13  C17  C16  C15  C14   180.00   0.0  0
 1IN  CONST_14  C19  C20  C15  C14   180.00   0.0  0
 1IN  CONST_15  C33  C32  C28  C27   180.00   0.0  0
 1IN  CONST_16  N5   C35  C28  C27   180.00   0.0  0
 1IN  CONST_17  H17  C17  C16  C15   180.00   0.0  0
 1IN  CONST_18  H19  C19  C20  C15   180.00   0.0  0
 1IN  CONST_19  H20  C20  C15  C16   180.00   0.0  0
 1IN  CONST_20  H18  C18  C17  C16   180.00   0.0  0
 1IN  CONST_21  H16  C16  C15  C20   180.00   0.0  0
 1IN  CONST_22  H34  C34  C33  C32   180.00   0.0  0
 1IN  CONST_23  H35  C35  C28  C32   180.00   0.0  0
 1IN  CONST_24  H32  C32  C33  C34   180.00   0.0  0
 1IN  CONST_25  H33  C33  C32  C28   180.00   0.0  0
 1IN  CONST_26  O5   C31  N1   C1      0.00   0.0  0
 1IN  CONST_27  C26  C31  N1   C1    180.00   0.0  0
 1IN  CONST_28  C9   N1   C31  O5    180.00   0.0  0
 1IN  CONST_29  C26  C31  N1   C9      0.00   0.0  0
 1IN  CONST_30  C4   N2   C3   C2    180.00   0.0  0
 1IN  CONST_31  C22  N4   C21  C13   180.00   0.0  0
 1IN  CONST_32  O3   C21  N4   C22     0.00   0.0  0
 1IN  CONST_33  HN2  N2   C3   C2      0.00   0.0  0
 1IN  CONST_34  C4   N2   C3   O1      0.00   0.0  0
 1IN  CONST_35  HN4  N4   C21  C13     0.00   0.0  0
 1IN  Var_01    C8   C9   N1   C1    -59.29  30.0  1
 1IN  Var_02    C9   N1   C1   C2     59.17  30.0  1
 1IN  Var_03    C9   C8   N3   C2    -54.24  30.0  1
 1IN  Var_04    C23  C24  C25  C30     0.99  30.0  1
 1IN  Var_05    N3   C8   C9   N1     55.89  30.0  1
 1IN  Var_06    C11  C10  N3   C2    124.04  30.0  1
 1IN  Var_07    C16  C15  C14  C13    60.55  30.0  2
 1IN  Var_08    C26  C27  C28  C32    88.80  30.0  2
 1IN  Var_09    N1   C31  C26  C27   176.96  30.0  1
 1IN  Var_10    C28  C27  C26  C31   179.05  30.0  2
 1IN  Var_11    C7   C4   N2   C3    177.05  30.0  3
 1IN  Var_12    H51  C5   C4   C7     58.85  30.0  3
 1IN  Var_13    H61  C6   C4   C7    -62.00  30.0  3
 1IN  Var_14    H71  C7   C4   N2   -179.51  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
 1IN  chir_01  C2   C1   C3   N3   negativ
 1IN  chir_02  C11  O2   C12  C10  negativ
 1IN  chir_03  C13  C12  C14  C21  negativ
 1IN  chir_04  C22  N4   C30  C23  negativ
 1IN  chir_05  C30  C22  C25  C29  positiv
 1IN  chir_06  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
 1IN  plan-1  C14  0.020
 1IN  plan-1  C15  0.020
 1IN  plan-1  C16  0.020
 1IN  plan-1  C19  0.020
 1IN  plan-1  C20  0.020
 1IN  plan-1  C17  0.020
 1IN  plan-1  C18  0.020
 1IN  plan-1  H16  0.020
 1IN  plan-1  H19  0.020
 1IN  plan-1  H20  0.020
 1IN  plan-1  H17  0.020
 1IN  plan-1  H18  0.020
 1IN  plan-2  C27  0.020
 1IN  plan-2  C32  0.020
 1IN  plan-2  C33  0.020
 1IN  plan-2  C34  0.020
 1IN  plan-2  C35  0.020
 1IN  plan-2  C28  0.020
 1IN  plan-2  N5   0.020
 1IN  plan-2  H33  0.020
 1IN  plan-2  H34  0.020
 1IN  plan-2  H35  0.020
 1IN  plan-2  H32  0.020
 1IN  plan-3  C1   0.020
 1IN  plan-3  O5   0.020
 1IN  plan-3  C9   0.020
 1IN  plan-3  N1   0.020
 1IN  plan-3  C31  0.020
 1IN  plan-3  C26  0.020
 1IN  plan-4  C2   0.020
 1IN  plan-4  C3   0.020
 1IN  plan-4  O1   0.020
 1IN  plan-4  N2   0.020
 1IN  plan-4  C4   0.020
 1IN  plan-4  HN2  0.020
 1IN  plan-5  C13  0.020
 1IN  plan-5  C21  0.020
 1IN  plan-5  C22  0.020
 1IN  plan-5  O3   0.020
 1IN  plan-5  N4   0.020
 1IN  plan-5  HN4  0.020

