# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 20:17:30 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-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)Cc5cccnc5
#
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
 MK1  MK1  '(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name)'  ligand  92  45  .  2022-07-25  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_MK1
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
 MK1  N1    N  NT    0  -0.427  -0.1329  -0.3359   5.7623
 MK1  C1    C  CH2   0  -0.268   0.7419  -0.8575   4.7344
 MK1  C2    C  CH1   0  -0.191   0.8435   0.1125   3.5591
 MK1  C3    C  C     0   0.550   1.7061  -0.5468   2.4786
 MK1  O1    O  O     0  -0.491   1.3368  -1.5687   1.9175
 MK1  N2    N  NH1   0  -0.644   2.8644   0.0781   2.2313
 MK1  C4    C  CT    0   0.099   3.8751  -0.3046   1.2374
 MK1  C5    C  CH3   0  -0.679   4.9789   0.7472   1.3294
 MK1  C6    C  CH3   0  -0.654   3.2797  -0.2831  -0.1722
 MK1  C7    C  CH3   0  -0.642   4.4606  -1.6797   1.5594
 MK1  N3    N  NT    0  -0.422  -0.4750   0.3895   3.0271
 MK1  C8    C  CH2   0  -0.291  -1.3730   0.8706   4.0575
 MK1  C9    C  CH2   0  -0.289  -1.4544  -0.1050   5.2113
 MK1  C10   C  CH2   0  -0.316  -0.4767   1.2222   1.8332
 MK1  C11   C  CH1   0   0.043  -1.1818   0.5407   0.6632
 MK1  O2    O  OH1   0  -0.658  -2.5373   0.2741   0.9624
 MK1  C12   C  CH2   0  -0.458  -0.9932   1.3395  -0.6236
 MK1  C13   C  CH1   0  -0.383  -1.3825   0.5818  -1.8992
 MK1  C14   C  CH2   0  -0.490  -2.8985   0.5571  -2.1705
 MK1  C15   C  CR6   0   0.105  -3.2232  -0.1164  -3.4755
 MK1  C16   C  CR16  0  -0.309  -3.1508  -1.5044  -3.5911
 MK1  C17   C  CR16  0  -0.260  -3.3919  -2.1323  -4.8060
 MK1  C18   C  CR16  0  -0.287  -3.7098  -1.3775  -5.9305
 MK1  C19   C  CR16  0  -0.240  -3.7893   0.0053  -5.8261
 MK1  C20   C  CR16  0  -0.295  -3.5454   0.6277  -4.6079
 MK1  C21   C  C     0   0.585  -0.7018   1.2196  -3.0960
 MK1  O3    O  O     0  -0.491  -0.8478   2.4037  -3.3609
 MK1  N4    N  NH1   0  -0.644   0.0505   0.3820  -3.8341
 MK1  C22   C  CR15  0  -0.136   0.7466   0.7503  -5.0348
 MK1  C23   C  CR15  0   0.000   0.1347   0.1505  -6.3291
 MK1  O4    O  OH1   0  -0.666  -0.3040  -1.1698  -6.1167
 MK1  C24   C  CH2   0  -0.510   1.3248   0.1080  -7.2918
 MK1  C25   C  CR56  0   0.093   2.5023  -0.1029  -6.3806
 MK1  C26   C  CR16  0  -0.336   3.7729  -0.5733  -6.6684
 MK1  C27   C  CR16  0  -0.255   4.7008  -0.6827  -5.6357
 MK1  C28   C  CR16  0  -0.268   4.3611  -0.3228  -4.3359
 MK1  C29   C  CR16  0  -0.328   3.0859   0.1558  -4.0501
 MK1  C30   C  CR56  0   0.112   2.1692   0.2604  -5.0810
 MK1  C31   C  CH2   0  -0.329  -0.1635  -1.2084   6.9179
 MK1  C32   C  CR6   0  -0.007  -0.8403  -0.5672   8.0980
 MK1  C33   C  CR16  0  -0.076  -0.5156   0.7303   8.4886
 MK1  N5    N  N     0  -0.403  -1.0521   1.3463   9.5329
 MK1  C34   C  CR16  0  -0.077  -1.9552   0.6843  10.2503
 MK1  C35   C  CR16  0  -0.317  -2.3569  -0.6074   9.9524
 MK1  C36   C  CR16  0  -0.199  -1.7891  -1.2390   8.8550
 MK1  H11A  H  HCH2  0   0.204   0.3943  -1.8336   4.3581
 MK1  H12   H  HCH2  0   0.248   1.7399  -1.0057   5.1560
 MK1  H2    H  HCH1  0   0.223   1.3362   1.0335   3.9189
 MK1  HN2   H  HNH1  0   0.401   3.0436   0.9250   2.7478
 MK1  H51   H  HCH3  0   0.243   5.7657   0.5269   0.6089
 MK1  H52   H  HCH3  0   0.238   4.5943   1.7455   1.1098
 MK1  H53   H  HCH3  0   0.239   5.4298   0.7646   2.3236
 MK1  H61   H  HCH3  0   0.227   2.8665   0.7015  -0.4022
 MK1  H62   H  HCH3  0   0.228   4.0606  -0.4969  -0.9050
 MK1  H63   H  HCH3  0   0.243   2.4922  -1.0242  -0.2948
 MK1  H71   H  HCH3  0   0.228   4.8706  -1.6962   2.5704
 MK1  H72   H  HCH3  0   0.239   3.7154  -2.4681   1.4762
 MK1  H73   H  HCH3  0   0.227   5.2708  -1.9098   0.8658
 MK1  H81   H  HCH2  0   0.239  -2.3688   0.9931   3.6299
 MK1  H82   H  HCH2  0   0.195  -1.0628   1.8554   4.4464
 MK1  H91   H  HCH2  0   0.198  -1.9192  -1.0461   4.8698
 MK1  H92   H  HCH2  0   0.243  -2.1035   0.3159   5.9813
 MK1  H101  H  HCH2  0   0.234  -0.9479   2.1950   2.0326
 MK1  H102  H  HCH2  0   0.232   0.5458   1.4643   1.5272
 MK1  H11   H  HCH1  0   0.224  -0.7174  -0.4412   0.5304
 MK1  HO2   H  HOH1  0   0.441  -2.9997   1.1158   1.0416
 MK1  H121  H  HCH2  0   0.240  -1.5354   2.2893  -0.5690
 MK1  H122  H  HCH2  0   0.242   0.0675   1.6022  -0.6871
 MK1  H13   H  HCH1  0   0.250  -1.0372  -0.4529  -1.7942
 MK1  H141  H  HCH2  0   0.268  -3.3916   0.0409  -1.3477
 MK1  H142  H  HCH2  0   0.246  -3.2710   1.5834  -2.1773
 MK1  H16   H  HCR6  0   0.253  -2.9024  -2.1016  -2.7211
 MK1  H17   H  HCR6  0   0.260  -3.3308  -3.2108  -4.8767
 MK1  H18   H  HCR6  0   0.260  -3.8958  -1.8644  -6.8789
 MK1  H19   H  HCR6  0   0.258  -4.0374   0.6008  -6.6952
 MK1  H20   H  HCR6  0   0.250  -3.6023   1.7073  -4.5372
 MK1  HN4   H  HNH1  0   0.396   0.1125  -0.5812  -3.5443
 MK1  H22   H  HCR5  0   0.282   0.7274   1.8407  -5.1127
 MK1  H23   H  HCR5  0   0.231  -0.6786   0.7796  -6.7064
 MK1  HO4   H  HOH1  0   0.455  -1.1407  -1.1440  -5.6396
 MK1  H241  H  HCH2  0   0.261   1.2115  -0.6616  -8.0569
 MK1  H242  H  HCH2  0   0.263   1.4116   1.0672  -7.8110
 MK1  H26   H  HCR6  0   0.250   4.0435  -0.8621  -7.6768
 MK1  H27   H  HCR6  0   0.254   5.6941  -1.0579  -5.8463
 MK1  H28   H  HCR6  0   0.252   5.0915  -0.4194  -3.5427
 MK1  H29   H  HCR6  0   0.251   2.8162   0.4336  -3.0379
 MK1  H311  H  HCH2  0   0.220  -0.6501  -2.1732   6.6980
 MK1  H312  H  HCH2  0   0.260   0.8697  -1.4443   7.1907
 MK1  H33   H  HCR6  0   0.254   0.2095   1.2941   7.9110
 MK1  H34   H  HCR6  0   0.261  -2.3800   1.2083  11.0993
 MK1  H35   H  HCR6  0   0.270  -3.0999  -1.1039  10.5614
 MK1  H36   H  HCR6  0   0.267  -2.0857  -2.2463   8.5875

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
 MK1  N1   C1    single    1.447  0.020  1.447
 MK1  N1   C9    single    1.450  0.020  1.450
 MK1  N1   C31   single    1.448  0.020  1.448
 MK1  C1   C2    single    1.527  0.020  1.527
 MK1  C1   H11A  single    0.970  0.020  1.090
 MK1  C1   H12   single    0.970  0.020  1.090
 MK1  C2   C3    single    1.532  0.020  1.532
 MK1  C2   N3    single    1.448  0.020  1.448
 MK1  C2   H2    single    0.970  0.020  1.090
 MK1  C3   O1    double    1.223  0.020  1.223
 MK1  C3   N2    single    1.339  0.020  1.339
 MK1  N2   C4    single    1.468  0.020  1.468
 MK1  N2   HN2   single    0.860  0.020  1.020
 MK1  C4   C5    single    1.527  0.020  1.527
 MK1  C4   C6    single    1.530  0.020  1.530
 MK1  C4   C7    single    1.529  0.020  1.529
 MK1  C5   H51   single    0.970  0.020  1.090
 MK1  C5   H52   single    0.970  0.020  1.090
 MK1  C5   H53   single    0.970  0.020  1.090
 MK1  C6   H61   single    0.970  0.020  1.090
 MK1  C6   H62   single    0.970  0.020  1.090
 MK1  C6   H63   single    0.970  0.020  1.090
 MK1  C7   H71   single    0.970  0.020  1.090
 MK1  C7   H72   single    0.970  0.020  1.090
 MK1  C7   H73   single    0.970  0.020  1.090
 MK1  N3   C8    single    1.449  0.020  1.449
 MK1  N3   C10   single    1.456  0.020  1.456
 MK1  C8   C9    single    1.513  0.020  1.513
 MK1  C8   H81   single    0.970  0.020  1.090
 MK1  C8   H82   single    0.970  0.020  1.090
 MK1  C9   H91   single    0.970  0.020  1.090
 MK1  C9   H92   single    0.970  0.020  1.090
 MK1  C10  C11   single    1.527  0.020  1.527
 MK1  C10  H101  single    0.970  0.020  1.090
 MK1  C10  H102  single    0.970  0.020  1.090
 MK1  C11  O2    single    1.413  0.020  1.413
 MK1  C11  C12   single    1.526  0.020  1.526
 MK1  C11  H11   single    0.970  0.020  1.090
 MK1  O2   HO2   single    0.850  0.020  0.980
 MK1  C12  C13   single    1.534  0.020  1.534
 MK1  C12  H121  single    0.970  0.020  1.090
 MK1  C12  H122  single    0.970  0.020  1.090
 MK1  C13  C14   single    1.540  0.020  1.540
 MK1  C13  C21   single    1.517  0.020  1.517
 MK1  C13  H13   single    0.970  0.020  1.090
 MK1  C14  C15   single    1.504  0.020  1.504
 MK1  C14  H141  single    0.970  0.020  1.090
 MK1  C14  H142  single    0.970  0.020  1.090
 MK1  C15  C16   aromatic  1.395  0.020  1.395
 MK1  C15  C20   aromatic  1.393  0.020  1.393
 MK1  C16  C17   aromatic  1.389  0.020  1.389
 MK1  C16  H16   single    0.930  0.020  1.080
 MK1  C17  C18   aromatic  1.391  0.020  1.391
 MK1  C17  H17   single    0.930  0.020  1.080
 MK1  C18  C19   aromatic  1.389  0.020  1.389
 MK1  C18  H18   single    0.930  0.020  1.080
 MK1  C19  C20   aromatic  1.390  0.020  1.390
 MK1  C19  H19   single    0.930  0.020  1.080
 MK1  C20  H20   single    0.930  0.020  1.080
 MK1  C21  O3    double    1.222  0.020  1.222
 MK1  C21  N4    single    1.346  0.020  1.346
 MK1  N4   C22   single    1.436  0.020  1.436
 MK1  N4   HN4   single    0.860  0.020  1.020
 MK1  C22  C23   single    1.552  0.020  1.552
 MK1  C22  C30   single    1.505  0.020  1.505
 MK1  C22  H22   single    0.970  0.020  1.090
 MK1  C23  O4    single    1.407  0.020  1.407
 MK1  C23  C24   single    1.531  0.020  1.531
 MK1  C23  H23   single    0.970  0.020  1.090
 MK1  O4   HO4   single    0.850  0.020  0.980
 MK1  C24  C25   single    1.504  0.020  1.504
 MK1  C24  H241  single    0.970  0.020  1.090
 MK1  C24  H242  single    0.970  0.020  1.090
 MK1  C25  C26   aromatic  1.385  0.020  1.385
 MK1  C25  C30   aromatic  1.390  0.020  1.390
 MK1  C26  C27   aromatic  1.393  0.020  1.393
 MK1  C26  H26   single    0.930  0.020  1.080
 MK1  C27  C28   aromatic  1.391  0.020  1.391
 MK1  C27  H27   single    0.930  0.020  1.080
 MK1  C28  C29   aromatic  1.392  0.020  1.392
 MK1  C28  H28   single    0.930  0.020  1.080
 MK1  C29  C30   aromatic  1.383  0.020  1.383
 MK1  C29  H29   single    0.930  0.020  1.080
 MK1  C31  C32   single    1.504  0.020  1.504
 MK1  C31  H311  single    0.970  0.020  1.090
 MK1  C31  H312  single    0.970  0.020  1.090
 MK1  C32  C33   aromatic  1.393  0.020  1.393
 MK1  C32  C36   aromatic  1.387  0.020  1.387
 MK1  C33  N5    aromatic  1.326  0.020  1.326
 MK1  C33  H33   single    0.930  0.020  1.080
 MK1  N5   C34   aromatic  1.330  0.020  1.330
 MK1  C34  C35   aromatic  1.385  0.020  1.385
 MK1  C34  H34   single    0.930  0.020  1.080
 MK1  C35  C36   aromatic  1.388  0.020  1.388
 MK1  C35  H35   single    0.930  0.020  1.080
 MK1  C36  H36   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
 MK1  C31   N1   C9    112.32  3.000
 MK1  C31   N1   C1    111.24  3.000
 MK1  C9    N1   C1    109.78  3.000
 MK1  H12   C1   H11A  107.42  3.000
 MK1  H12   C1   C2    108.79  3.000
 MK1  H11A  C1   C2    108.70  3.000
 MK1  H12   C1   N1    109.07  3.000
 MK1  H11A  C1   N1    111.79  3.000
 MK1  C2    C1   N1    110.97  3.000
 MK1  H2    C2   N3    111.48  3.000
 MK1  H2    C2   C3    109.72  3.000
 MK1  N3    C2   C3    109.62  3.000
 MK1  H2    C2   C1    107.97  3.000
 MK1  N3    C2   C1    110.09  3.000
 MK1  C3    C2   C1    107.87  3.000
 MK1  N2    C3   O1    124.51  3.000
 MK1  N2    C3   C2    114.61  3.000
 MK1  O1    C3   C2    120.88  3.000
 MK1  HN2   N2   C4    116.32  3.000
 MK1  HN2   N2   C3    116.83  3.000
 MK1  C4    N2   C3    126.78  3.000
 MK1  C7    C4   C6    110.83  3.000
 MK1  C7    C4   C5    109.27  3.000
 MK1  C6    C4   C5    109.08  3.000
 MK1  C7    C4   N2    110.82  3.000
 MK1  C6    C4   N2    110.61  3.000
 MK1  C5    C4   N2    106.10  3.000
 MK1  H53   C5   H52   108.30  3.000
 MK1  H53   C5   H51   107.89  3.000
 MK1  H52   C5   H51   107.84  3.000
 MK1  H53   C5   C4    111.36  3.000
 MK1  H52   C5   C4    111.28  3.000
 MK1  H51   C5   C4    110.05  3.000
 MK1  H63   C6   H62   107.97  3.000
 MK1  H63   C6   H61   108.44  3.000
 MK1  H62   C6   H61   107.80  3.000
 MK1  H63   C6   C4    112.06  3.000
 MK1  H62   C6   C4    109.70  3.000
 MK1  H61   C6   C4    110.72  3.000
 MK1  H73   C7   H72   107.89  3.000
 MK1  H73   C7   H71   107.87  3.000
 MK1  H72   C7   H71   108.50  3.000
 MK1  H73   C7   C4    109.88  3.000
 MK1  H72   C7   C4    111.92  3.000
 MK1  H71   C7   C4    110.65  3.000
 MK1  C10   N3   C8    113.11  3.000
 MK1  C10   N3   C2    114.31  3.000
 MK1  C8    N3   C2    111.50  3.000
 MK1  H82   C8   H81   107.14  3.000
 MK1  H82   C8   C9    108.77  3.000
 MK1  H81   C8   C9    108.79  3.000
 MK1  H82   C8   N3    111.89  3.000
 MK1  H81   C8   N3    108.93  3.000
 MK1  C9    C8   N3    111.19  3.000
 MK1  H92   C9   H91   107.26  3.000
 MK1  H92   C9   C8    108.74  3.000
 MK1  H91   C9   C8    109.66  3.000
 MK1  H92   C9   N1    109.59  3.000
 MK1  H91   C9   N1    111.44  3.000
 MK1  C8    C9   N1    110.08  3.000
 MK1  H102  C10  H101  104.80  3.000
 MK1  H102  C10  C11   108.42  3.000
 MK1  H101  C10  C11   109.64  3.000
 MK1  H102  C10  N3    110.78  3.000
 MK1  H101  C10  N3    110.98  3.000
 MK1  C11   C10  N3    111.95  3.000
 MK1  H11   C11  C12   108.35  3.000
 MK1  H11   C11  O2    105.27  3.000
 MK1  C12   C11  O2    113.31  3.000
 MK1  H11   C11  C10   107.31  3.000
 MK1  C12   C11  C10   110.82  3.000
 MK1  O2    C11  C10   111.40  3.000
 MK1  HO2   O2   C11   108.23  3.000
 MK1  H122  C12  H121  105.93  3.000
 MK1  H122  C12  C13   108.43  3.000
 MK1  H121  C12  C13   110.14  3.000
 MK1  H122  C12  C11   107.12  3.000
 MK1  H121  C12  C11   110.53  3.000
 MK1  C13   C12  C11   114.28  3.000
 MK1  H13   C13  C21   109.33  3.000
 MK1  H13   C13  C14   108.17  3.000
 MK1  C21   C13  C14   108.02  3.000
 MK1  H13   C13  C12   107.86  3.000
 MK1  C21   C13  C12   109.54  3.000
 MK1  C14   C13  C12   113.84  3.000
 MK1  H142  C14  H141  107.19  3.000
 MK1  H142  C14  C15   109.99  3.000
 MK1  H141  C14  C15   110.21  3.000
 MK1  H142  C14  C13   108.77  3.000
 MK1  H141  C14  C13   108.67  3.000
 MK1  C15   C14  C13   111.87  3.000
 MK1  C20   C15  C16   118.44  3.000
 MK1  C20   C15  C14   121.08  3.000
 MK1  C16   C15  C14   120.43  3.000
 MK1  H16   C16  C17   119.52  3.000
 MK1  H16   C16  C15   119.58  3.000
 MK1  C17   C16  C15   120.90  3.000
 MK1  H17   C17  C18   120.05  3.000
 MK1  H17   C17  C16   119.85  3.000
 MK1  C18   C17  C16   120.10  3.000
 MK1  H18   C18  C19   120.27  3.000
 MK1  H18   C18  C17   120.23  3.000
 MK1  C19   C18  C17   119.50  3.000
 MK1  H19   C19  C20   119.85  3.000
 MK1  H19   C19  C18   120.03  3.000
 MK1  C20   C19  C18   120.12  3.000
 MK1  H20   C20  C19   119.62  3.000
 MK1  H20   C20  C15   119.44  3.000
 MK1  C19   C20  C15   120.94  3.000
 MK1  N4    C21  O3    123.42  3.000
 MK1  N4    C21  C13   114.94  3.000
 MK1  O3    C21  C13   121.64  3.000
 MK1  HN4   N4   C22   117.12  3.000
 MK1  HN4   N4   C21   118.12  3.000
 MK1  C22   N4   C21   124.73  3.000
 MK1  H22   C22  C30   109.82  3.000
 MK1  H22   C22  C23   108.60  3.000
 MK1  C30   C22  C23   102.78  3.000
 MK1  H22   C22  N4    107.87  3.000
 MK1  C30   C22  N4    113.60  3.000
 MK1  C23   C22  N4    114.02  3.000
 MK1  H23   C23  C24   112.11  3.000
 MK1  H23   C23  O4    111.06  3.000
 MK1  C24   C23  O4    108.12  3.000
 MK1  H23   C23  C22   110.98  3.000
 MK1  C24   C23  C22   103.21  3.000
 MK1  O4    C23  C22   111.07  3.000
 MK1  HO4   O4   C23   108.68  3.000
 MK1  H242  C24  H241  107.09  3.000
 MK1  H242  C24  C25   110.39  3.000
 MK1  H241  C24  C25   114.03  3.000
 MK1  H242  C24  C23   109.62  3.000
 MK1  H241  C24  C23   112.31  3.000
 MK1  C25   C24  C23   103.38  3.000
 MK1  C30   C25  C26   120.19  3.000
 MK1  C30   C25  C24   110.02  3.000
 MK1  C26   C25  C24   129.79  3.000
 MK1  H26   C26  C27   120.20  3.000
 MK1  H26   C26  C25   120.87  3.000
 MK1  C27   C26  C25   118.93  3.000
 MK1  H27   C27  C28   119.71  3.000
 MK1  H27   C27  C26   119.62  3.000
 MK1  C28   C27  C26   120.66  3.000
 MK1  H28   C28  C29   119.90  3.000
 MK1  H28   C28  C27   119.79  3.000
 MK1  C29   C28  C27   120.31  3.000
 MK1  H29   C29  C30   120.78  3.000
 MK1  H29   C29  C28   120.53  3.000
 MK1  C30   C29  C28   118.69  3.000
 MK1  C29   C30  C25   121.21  3.000
 MK1  C29   C30  C22   128.89  3.000
 MK1  C25   C30  C22   109.89  3.000
 MK1  H312  C31  H311  106.12  3.000
 MK1  H312  C31  C32   108.74  3.000
 MK1  H311  C31  C32   109.32  3.000
 MK1  H312  C31  N1    107.99  3.000
 MK1  H311  C31  N1    112.17  3.000
 MK1  C32   C31  N1    112.26  3.000
 MK1  C36   C32  C33   117.22  3.000
 MK1  C36   C32  C31   121.97  3.000
 MK1  C33   C32  C31   120.80  3.000
 MK1  H33   C33  N5    116.63  3.000
 MK1  H33   C33  C32   119.37  3.000
 MK1  N5    C33  C32   124.00  3.000
 MK1  C34   N5   C33   117.93  3.000
 MK1  H34   C34  C35   120.36  3.000
 MK1  H34   C34  N5    116.61  3.000
 MK1  C35   C34  N5    123.04  3.000
 MK1  H35   C35  C36   121.16  3.000
 MK1  H35   C35  C34   120.42  3.000
 MK1  C36   C35  C34   118.42  3.000
 MK1  H36   C36  C35   120.42  3.000
 MK1  H36   C36  C32   120.18  3.000
 MK1  C35   C36  C32   119.40  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
 MK1  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 MK1  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 MK1  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 MK1  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 MK1  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 MK1  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 MK1  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 MK1  CONST_08  C28  C29  C30  C25     0.00   0.0  0
 MK1  CONST_09  C29  C30  C25  C26     0.00   0.0  0
 MK1  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 MK1  CONST_11  C30  C25  C26  C27     0.00   0.0  0
 MK1  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 MK1  CONST_13  C34  N5   C33  C32     0.00   0.0  0
 MK1  CONST_14  C34  C35  C36  C32     0.00   0.0  0
 MK1  CONST_15  C35  C36  C32  C33     0.00   0.0  0
 MK1  CONST_16  C35  C34  N5   C33     0.00   0.0  0
 MK1  CONST_17  C36  C32  C33  N5      0.00   0.0  0
 MK1  CONST_18  C36  C35  C34  N5      0.00   0.0  0
 MK1  CONST_19  C17  C16  C15  C14   180.00   0.0  0
 MK1  CONST_20  C19  C20  C15  C14   180.00   0.0  0
 MK1  CONST_21  N5   C33  C32  C31   180.00   0.0  0
 MK1  CONST_22  C35  C36  C32  C31   180.00   0.0  0
 MK1  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 MK1  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 MK1  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 MK1  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 MK1  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 MK1  CONST_28  H29  C29  C30  C22     0.00   0.0  0
 MK1  CONST_29  H26  C26  C25  C24     0.00   0.0  0
 MK1  CONST_30  H27  C27  C26  C25   180.00   0.0  0
 MK1  CONST_31  H28  C28  C27  C26   180.00   0.0  0
 MK1  CONST_32  H35  C35  C36  C32   180.00   0.0  0
 MK1  CONST_33  H36  C36  C32  C33   180.00   0.0  0
 MK1  CONST_34  H34  C34  N5   C33   180.00   0.0  0
 MK1  CONST_35  H33  C33  N5   C34   180.00   0.0  0
 MK1  CONST_36  C4   N2   C3   C2    180.00   0.0  0
 MK1  CONST_37  C22  N4   C21  C13   180.00   0.0  0
 MK1  CONST_38  C22  N4   C21  O3      0.00   0.0  0
 MK1  CONST_39  HN2  N2   C3   C2      0.00   0.0  0
 MK1  CONST_40  C4   N2   C3   O1      0.00   0.0  0
 MK1  CONST_41  HN4  N4   C21  C13     0.00   0.0  0
 MK1  Var_01    N3   C8   C9   N1     57.42  30.0  1
 MK1  Var_02    C8   C9   N1   C1    -58.80  30.0  1
 MK1  Var_03    C9   N1   C1   C2     58.90  30.0  1
 MK1  Var_04    C9   C8   N3   C2    -55.86  30.0  1
 MK1  Var_05    C26  C25  C24  C23   160.55  30.0  1
 MK1  Var_06    C33  C32  C31  N1    -47.58  30.0  2
 MK1  Var_07    C32  C31  N1   C1    168.70  30.0  3
 MK1  Var_08    C11  C10  N3   C2    123.19  30.0  3
 MK1  Var_09    C16  C15  C14  C13    74.85  30.0  2
 MK1  Var_10    C5   C4   N2   C3    178.53  30.0  3
 MK1  Var_11    H51  C5   C4   N2   -179.66  30.0  3
 MK1  Var_12    H61  C6   C4   N2     56.95  30.0  3
 MK1  Var_13    H71  C7   C4   N2    -55.93  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
 MK1  chir_01  C2   C1   C3   N3   negativ
 MK1  chir_02  C11  O2   C12  C10  negativ
 MK1  chir_03  C13  C12  C14  C21  negativ
 MK1  chir_04  C22  N4   C23  C30  positiv
 MK1  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
 MK1  plan-1  C14  0.020
 MK1  plan-1  C15  0.020
 MK1  plan-1  C16  0.020
 MK1  plan-1  C17  0.020
 MK1  plan-1  C18  0.020
 MK1  plan-1  C19  0.020
 MK1  plan-1  C20  0.020
 MK1  plan-1  H16  0.020
 MK1  plan-1  H17  0.020
 MK1  plan-1  H18  0.020
 MK1  plan-1  H19  0.020
 MK1  plan-1  H20  0.020
 MK1  plan-2  C22  0.020
 MK1  plan-2  C24  0.020
 MK1  plan-2  C25  0.020
 MK1  plan-2  C26  0.020
 MK1  plan-2  C27  0.020
 MK1  plan-2  C28  0.020
 MK1  plan-2  C29  0.020
 MK1  plan-2  C30  0.020
 MK1  plan-2  H26  0.020
 MK1  plan-2  H27  0.020
 MK1  plan-2  H28  0.020
 MK1  plan-2  H29  0.020
 MK1  plan-3  C31  0.020
 MK1  plan-3  C32  0.020
 MK1  plan-3  C33  0.020
 MK1  plan-3  N5   0.020
 MK1  plan-3  C34  0.020
 MK1  plan-3  C35  0.020
 MK1  plan-3  C36  0.020
 MK1  plan-3  H33  0.020
 MK1  plan-3  H34  0.020
 MK1  plan-3  H35  0.020
 MK1  plan-3  H36  0.020
 MK1  plan-4  C2   0.020
 MK1  plan-4  C3   0.020
 MK1  plan-4  O1   0.020
 MK1  plan-4  N2   0.020
 MK1  plan-4  C4   0.020
 MK1  plan-4  HN2  0.020
 MK1  plan-5  C13  0.020
 MK1  plan-5  C21  0.020
 MK1  plan-5  O3   0.020
 MK1  plan-5  N4   0.020
 MK1  plan-5  C22  0.020
 MK1  plan-5  HN4  0.020

