# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 19:18:33 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: (2~{S},6~{S},8~{S},9~{R},12~{Z},14~{Z},16~{R},25~{R},27~{S})-16-ethyl-12-(methoxymethyl)-25,27-dimethyl-6,8,9-tris(oxidanyl)-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C\C=C(\CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O)COC
#
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
 KNH  KNH  (2~{S},6~{S},8~{S},9~{R},12~{Z},14~{Z},16~{R},25~{R},27~{S})-16-ethyl-12-(methoxymethyl)-25,27-dimethyl-6,8,9-tris(oxidanyl)-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione  ligand  105  44  .  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_KNH
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
 KNH  C10  C  CH2   0  -0.458   5.2907  -1.8715   0.2292
 KNH  C13  C  C1    0  -0.335   4.1224   1.3845  -0.3278
 KNH  C15  C  C1    0  -0.177   2.2373   2.9156  -0.8003
 KNH  C17  C  CH2   0  -0.434   0.8977   4.1054   0.9539
 KNH  C20  C  C     0   0.418  -2.1826   6.2216   0.0886
 KNH  C21  C  CH2   0  -0.568  -3.2654   5.4277   0.7829
 KNH  C22  C  CH2   0  -0.426  -4.1058   4.5941  -0.1877
 KNH  C24  C  CH2   0  -0.417  -5.8316   2.7200  -0.3662
 KNH  C26  C  CH2   0  -0.422  -4.9026   0.4215  -0.0020
 KNH  C28  C  C     0   0.615  -3.9519  -1.8640   0.5160
 KNH  C25  C  CH1   0  -0.237  -6.1234   1.3284   0.2027
 KNH  C23  C  CH2   0  -0.429  -4.9287   3.5473   0.5477
 KNH  C27  C  CH1   0  -0.378  -4.8214  -0.7335   1.0028
 KNH  C36  C  CH3   0  -0.657  -7.3706   0.7166  -0.4264
 KNH  C08  C  CH1   0   0.048   3.4300  -3.5590   0.6946
 KNH  C35  C  CH3   0  -0.666  -4.2951  -0.2623   2.3630
 KNH  C09  C  CH1   0   0.032   3.7989  -2.0877   0.4763
 KNH  C07  C  CH2   0  -0.479   1.9381  -3.6947   0.9822
 KNH  C16  C  CH1   0  -0.308   1.5329   2.7785   0.5194
 KNH  C18  C  CH2   0  -0.453  -0.3266   4.5413   0.1569
 KNH  C19  C  CH2   0  -0.562  -0.7783   5.9528   0.5592
 KNH  C06  C  CH1   0   0.028   1.4217  -5.1197   1.0823
 KNH  C02  C  CH1   0  -0.068  -1.8724  -2.4035  -0.4317
 KNH  C11  C  CH2   0  -0.499   5.7139  -0.3972   0.3160
 KNH  C05  C  CH2   0  -0.335  -0.0654  -5.1463   1.4480
 KNH  C43  C  CH2   0  -0.424   0.5368   1.6087   0.4569
 KNH  C32  C  CH2   0  -0.461  -0.7238  -1.6791  -1.1232
 KNH  C12  C  C     0   0.026   5.0694   0.5057  -0.7022
 KNH  C03  C  C     0   0.521  -1.3424  -3.1492   0.7921
 KNH  C33  C  CH2   0  -0.425  -1.1462  -0.8004  -2.2941
 KNH  C14  C  C1    0  -0.271   3.3611   2.2900  -1.1749
 KNH  C44  C  CH3   0  -0.678  -0.2349   1.3689   1.7470
 KNH  C37  C  CH2   0  -0.186   5.4753   0.2896  -2.1317
 KNH  C34  C  CH3   0  -0.668   0.0619  -0.2376  -3.0321
 KNH  C39  C  CH3   0  -0.396   7.3341   0.0230  -3.5183
 KNH  N04  N  NH1   0  -0.624  -0.8803  -4.3824   0.5305
 KNH  O01  O  O2    0  -0.447  -2.8133  -1.4293  -0.0125
 KNH  O41  O  OH1   0  -0.680   4.2102  -4.0431   1.7703
 KNH  O40  O  OH1   0  -0.670   3.0182  -1.6540  -0.6231
 KNH  O42  O  OH1   0  -0.671   1.6501  -5.7502  -0.1627
 KNH  O31  O  O     0  -0.456  -4.2270  -3.0361   0.6062
 KNH  O30  O  O     0  -0.408  -2.4392   6.9937  -0.8097
 KNH  O29  O  O     0  -0.474  -1.3058  -2.6145   1.8868
 KNH  O38  O  O2    0  -0.482   6.8761   0.3609  -2.2339
 KNH  H1   H  HCH2  0   0.246   5.8639  -2.4193   0.9782
 KNH  H2   H  HCH2  0   0.223   5.5586  -2.2992  -0.7422
 KNH  H3   H  H     0   0.255   3.8697   1.3987   0.7292
 KNH  H4   H  H     0   0.239   1.7595   3.5550  -1.5369
 KNH  H5   H  HCH2  0   0.237   0.6127   4.0325   2.0075
 KNH  H6   H  HCH2  0   0.238   1.6605   4.8888   0.9043
 KNH  H7   H  HCH2  0   0.239  -2.8188   4.7754   1.5374
 KNH  H8   H  HCH2  0   0.278  -3.9088   6.1273   1.3258
 KNH  H9   H  HCH2  0   0.234  -4.7506   5.2483  -0.7791
 KNH  H10  H  HCH2  0   0.224  -3.4497   4.0823  -0.9000
 KNH  H11  H  HCH2  0   0.214  -5.3682   2.6031  -1.3532
 KNH  H12  H  HCH2  0   0.227  -6.7663   3.2610  -0.5390
 KNH  H13  H  HCH2  0   0.237  -4.9391   0.0375  -1.0267
 KNH  H14  H  HCH2  0   0.231  -3.9799   1.0060   0.0632
 KNH  H15  H  HCH1  0   0.221  -6.3120   1.4430   1.2776
 KNH  H16  H  HCH2  0   0.211  -4.2388   2.8853   1.0837
 KNH  H17  H  HCH2  0   0.227  -5.5378   4.0244   1.3217
 KNH  H18  H  HCH1  0   0.262  -5.8171  -1.1616   1.1464
 KNH  H19  H  HCH3  0   0.215  -7.2733   0.6646  -1.5134
 KNH  H20  H  HCH3  0   0.226  -7.5544  -0.2968  -0.0643
 KNH  H21  H  HCH3  0   0.227  -8.2575   1.3109  -0.2003
 KNH  H22  H  HCH1  0   0.203   3.6763  -4.0982  -0.2305
 KNH  H23  H  HCH3  0   0.243  -4.9208   0.5402   2.7524
 KNH  H24  H  HCH3  0   0.243  -4.2964  -1.0676   3.0974
 KNH  H25  H  HCH3  0   0.235  -3.2771   0.1191   2.2791
 KNH  H26  H  HCH1  0   0.190   3.5173  -1.5369   1.3893
 KNH  H27  H  HCH2  0   0.224   1.7071  -3.1752   1.9169
 KNH  H28  H  HCH2  0   0.255   1.3871  -3.1798   0.1959
 KNH  H29  H  HCH1  0   0.245   2.2681   2.5287   1.2916
 KNH  H30  H  HCH2  0   0.246  -0.1262   4.5282  -0.9171
 KNH  H31  H  HCH2  0   0.229  -1.1376   3.8246   0.3178
 KNH  H32  H  HCH2  0   0.257  -0.0880   6.6962   0.1574
 KNH  H33  H  HCH2  0   0.255  -0.7630   6.0352   1.6512
 KNH  H34  H  HCH1  0   0.207   1.9457  -5.6517   1.8903
 KNH  H35  H  HCH1  0   0.265  -2.3428  -3.0991  -1.1357
 KNH  H36  H  HCH2  0   0.240   5.4812  -0.0291   1.3188
 KNH  H37  H  HCH2  0   0.253   6.8004  -0.3443   0.2140
 KNH  H38  H  HCH2  0   0.260  -0.4199  -6.1801   1.4633
 KNH  H39  H  HCH2  0   0.254  -0.2062  -4.7493   2.4522
 KNH  H40  H  HCH2  0   0.223  -0.1666   1.7570  -0.3690
 KNH  H41  H  HCH2  0   0.221   1.0999   0.7050   0.2047
 KNH  H42  H  HCH2  0   0.253  -0.1711  -1.0819  -0.3927
 KNH  H43  H  HCH2  0   0.240  -0.0254  -2.4397  -1.4823
 KNH  H44  H  HCH2  0   0.221  -1.7638  -1.3796  -2.9871
 KNH  H45  H  HCH2  0   0.229  -1.7708   0.0207  -1.9354
 KNH  H46  H  H     0   0.247   3.7162   2.4615  -2.1850
 KNH  H47  H  HCH3  0   0.221   0.4377   1.2788   2.6023
 KNH  H48  H  HCH3  0   0.217  -0.9352   2.1783   1.9615
 KNH  H49  H  HCH3  0   0.244  -0.8145   0.4464   1.6814
 KNH  H50  H  HCH2  0   0.211   5.1189  -0.7015  -2.4558
 KNH  H51  H  HCH2  0   0.224   5.0015   1.0166  -2.8025
 KNH  H52  H  HCH3  0   0.221   0.7005   0.3425  -2.3629
 KNH  H53  H  HCH3  0   0.220   0.6741  -1.0348  -3.4571
 KNH  H54  H  HCH3  0   0.230  -0.2435   0.4176  -3.8483
 KNH  H55  H  HCH3  0   0.236   8.4197   0.1127  -3.5235
 KNH  H56  H  HCH3  0   0.205   7.0700  -1.0061  -3.7904
 KNH  H57  H  HCH3  0   0.205   6.9280   0.6885  -4.2895
 KNH  H58  H  HNH1  0   0.398  -0.9528  -4.7292  -0.4132
 KNH  H59  H  HOH1  0   0.454   4.2068  -5.0035   1.7417
 KNH  H60  H  HOH1  0   0.457   3.1031  -0.6980  -0.6914
 KNH  H61  H  HOH1  0   0.452   1.4580  -6.6885  -0.0695

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
 KNH  C44  C43  single  1.522  0.020  1.522
 KNH  C26  C27  single  1.533  0.020  1.533
 KNH  C26  C25  single  1.535  0.020  1.535
 KNH  C35  C27  single  1.533  0.020  1.533
 KNH  C43  C16  single  1.538  0.020  1.538
 KNH  C27  C28  single  1.507  0.020  1.507
 KNH  C22  C21  single  1.531  0.020  1.531
 KNH  C22  C23  single  1.521  0.020  1.521
 KNH  C24  C25  single  1.531  0.020  1.531
 KNH  C24  C23  single  1.528  0.020  1.528
 KNH  C21  C20  single  1.512  0.020  1.512
 KNH  C18  C17  single  1.524  0.020  1.524
 KNH  C18  C19  single  1.536  0.020  1.536
 KNH  C25  C36  single  1.525  0.020  1.525
 KNH  C16  C17  single  1.534  0.020  1.534
 KNH  C16  C15  single  1.502  0.020  1.502
 KNH  C28  O01  single  1.328  0.020  1.328
 KNH  C28  O31  double  1.207  0.020  1.207
 KNH  C33  C34  single  1.523  0.020  1.523
 KNH  C33  C32  single  1.524  0.020  1.524
 KNH  C15  C14  double  1.340  0.020  1.340
 KNH  C19  C20  single  1.505  0.020  1.505
 KNH  C20  O30  double  1.212  0.020  1.212
 KNH  O01  C02  single  1.418  0.020  1.418
 KNH  C32  C02  single  1.524  0.020  1.524
 KNH  C02  C03  single  1.528  0.020  1.528
 KNH  C14  C13  single  1.455  0.020  1.455
 KNH  C39  O38  single  1.405  0.020  1.405
 KNH  O38  C37  single  1.406  0.020  1.406
 KNH  C13  C12  double  1.345  0.020  1.345
 KNH  C03  O29  double  1.219  0.020  1.219
 KNH  C03  N04  single  1.343  0.020  1.343
 KNH  C37  C12  single  1.502  0.020  1.502
 KNH  C12  C11  single  1.506  0.020  1.506
 KNH  N04  C05  single  1.445  0.020  1.445
 KNH  C11  C10  single  1.536  0.020  1.536
 KNH  C05  C06  single  1.532  0.020  1.532
 KNH  C10  C09  single  1.528  0.020  1.528
 KNH  C07  C06  single  1.519  0.020  1.519
 KNH  C07  C08  single  1.525  0.020  1.525
 KNH  O42  C06  single  1.414  0.020  1.414
 KNH  C09  C08  single  1.533  0.020  1.533
 KNH  C09  O40  single  1.416  0.020  1.416
 KNH  C08  O41  single  1.414  0.020  1.414
 KNH  C10  H1   single  0.970  0.020  1.090
 KNH  C10  H2   single  0.970  0.020  1.090
 KNH  C13  H3   single  0.930  0.020  1.080
 KNH  C15  H4   single  0.930  0.020  1.080
 KNH  C17  H5   single  0.970  0.020  1.090
 KNH  C17  H6   single  0.970  0.020  1.090
 KNH  C21  H7   single  0.970  0.020  1.090
 KNH  C21  H8   single  0.970  0.020  1.090
 KNH  C22  H9   single  0.970  0.020  1.090
 KNH  C22  H10  single  0.970  0.020  1.090
 KNH  C24  H11  single  0.970  0.020  1.090
 KNH  C24  H12  single  0.970  0.020  1.090
 KNH  C26  H13  single  0.970  0.020  1.090
 KNH  C26  H14  single  0.970  0.020  1.090
 KNH  C25  H15  single  0.970  0.020  1.090
 KNH  C23  H16  single  0.970  0.020  1.090
 KNH  C23  H17  single  0.970  0.020  1.090
 KNH  C27  H18  single  0.970  0.020  1.090
 KNH  C36  H19  single  0.970  0.020  1.090
 KNH  C36  H20  single  0.970  0.020  1.090
 KNH  C36  H21  single  0.970  0.020  1.090
 KNH  C08  H22  single  0.970  0.020  1.090
 KNH  C35  H23  single  0.970  0.020  1.090
 KNH  C35  H24  single  0.970  0.020  1.090
 KNH  C35  H25  single  0.970  0.020  1.090
 KNH  C09  H26  single  0.970  0.020  1.090
 KNH  C07  H27  single  0.970  0.020  1.090
 KNH  C07  H28  single  0.970  0.020  1.090
 KNH  C16  H29  single  0.970  0.020  1.090
 KNH  C18  H30  single  0.970  0.020  1.090
 KNH  C18  H31  single  0.970  0.020  1.090
 KNH  C19  H32  single  0.970  0.020  1.090
 KNH  C19  H33  single  0.970  0.020  1.090
 KNH  C06  H34  single  0.970  0.020  1.090
 KNH  C02  H35  single  0.970  0.020  1.090
 KNH  C11  H36  single  0.970  0.020  1.090
 KNH  C11  H37  single  0.970  0.020  1.090
 KNH  C05  H38  single  0.970  0.020  1.090
 KNH  C05  H39  single  0.970  0.020  1.090
 KNH  C43  H40  single  0.970  0.020  1.090
 KNH  C43  H41  single  0.970  0.020  1.090
 KNH  C32  H42  single  0.970  0.020  1.090
 KNH  C32  H43  single  0.970  0.020  1.090
 KNH  C33  H44  single  0.970  0.020  1.090
 KNH  C33  H45  single  0.970  0.020  1.090
 KNH  C14  H46  single  0.930  0.020  1.080
 KNH  C44  H47  single  0.970  0.020  1.090
 KNH  C44  H48  single  0.970  0.020  1.090
 KNH  C44  H49  single  0.970  0.020  1.090
 KNH  C37  H50  single  0.970  0.020  1.090
 KNH  C37  H51  single  0.970  0.020  1.090
 KNH  C34  H52  single  0.970  0.020  1.090
 KNH  C34  H53  single  0.970  0.020  1.090
 KNH  C34  H54  single  0.970  0.020  1.090
 KNH  C39  H55  single  0.970  0.020  1.090
 KNH  C39  H56  single  0.970  0.020  1.090
 KNH  C39  H57  single  0.970  0.020  1.090
 KNH  N04  H58  single  0.860  0.020  1.020
 KNH  O41  H59  single  0.850  0.020  0.980
 KNH  O40  H60  single  0.850  0.020  0.980
 KNH  O42  H61  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
 KNH  H2   C10  H1   106.53  3.000
 KNH  H2   C10  C11  110.96  3.000
 KNH  H1   C10  C11  107.37  3.000
 KNH  H2   C10  C09  109.10  3.000
 KNH  H1   C10  C09  109.34  3.000
 KNH  C11  C10  C09  113.31  3.000
 KNH  H3   C13  C14  115.88  3.000
 KNH  H3   C13  C12  116.29  3.000
 KNH  C14  C13  C12  127.80  3.000
 KNH  H4   C15  C14  117.02  3.000
 KNH  H4   C15  C16  116.31  3.000
 KNH  C14  C15  C16  126.61  3.000
 KNH  H6   C17  H5   105.84  3.000
 KNH  H6   C17  C18  109.35  3.000
 KNH  H5   C17  C18  108.27  3.000
 KNH  H6   C17  C16  108.52  3.000
 KNH  H5   C17  C16  108.85  3.000
 KNH  C18  C17  C16  115.58  3.000
 KNH  O30  C20  C19  122.89  3.000
 KNH  O30  C20  C21  121.55  3.000
 KNH  C19  C20  C21  115.53  3.000
 KNH  H8   C21  H7   106.22  3.000
 KNH  H8   C21  C22  109.86  3.000
 KNH  H7   C21  C22  109.70  3.000
 KNH  H8   C21  C20  108.25  3.000
 KNH  H7   C21  C20  109.75  3.000
 KNH  C22  C21  C20  112.83  3.000
 KNH  H10  C22  H9   106.34  3.000
 KNH  H10  C22  C23  108.47  3.000
 KNH  H9   C22  C23  110.77  3.000
 KNH  H10  C22  C21  109.75  3.000
 KNH  H9   C22  C21  109.95  3.000
 KNH  C23  C22  C21  111.42  3.000
 KNH  H12  C24  H11  105.76  3.000
 KNH  H12  C24  C23  109.37  3.000
 KNH  H11  C24  C23  110.26  3.000
 KNH  H12  C24  C25  110.21  3.000
 KNH  H11  C24  C25  108.54  3.000
 KNH  C23  C24  C25  112.48  3.000
 KNH  H14  C26  H13  105.74  3.000
 KNH  H14  C26  C27  108.59  3.000
 KNH  H13  C26  C27  110.55  3.000
 KNH  H14  C26  C25  110.31  3.000
 KNH  H13  C26  C25  107.79  3.000
 KNH  C27  C26  C25  113.58  3.000
 KNH  O31  C28  O01  122.87  3.000
 KNH  O31  C28  C27  124.94  3.000
 KNH  O01  C28  C27  112.18  3.000
 KNH  H15  C25  C36  107.78  3.000
 KNH  H15  C25  C26  109.22  3.000
 KNH  C36  C25  C26  111.00  3.000
 KNH  H15  C25  C24  107.57  3.000
 KNH  C36  C25  C24  111.54  3.000
 KNH  C26  C25  C24  109.63  3.000
 KNH  H17  C23  H16  105.53  3.000
 KNH  H17  C23  C24  109.28  3.000
 KNH  H16  C23  C24  109.72  3.000
 KNH  H17  C23  C22  110.06  3.000
 KNH  H16  C23  C22  108.15  3.000
 KNH  C24  C23  C22  113.78  3.000
 KNH  H18  C27  C35  108.45  3.000
 KNH  H18  C27  C28  105.91  3.000
 KNH  C35  C27  C28  108.61  3.000
 KNH  H18  C27  C26  109.44  3.000
 KNH  C28  C27  C26  112.58  3.000
 KNH  C35  C27  C26  111.61  3.000
 KNH  H21  C36  H20  107.46  3.000
 KNH  H21  C36  H19  107.73  3.000
 KNH  H20  C36  H19  107.50  3.000
 KNH  H21  C36  C25  111.14  3.000
 KNH  H20  C36  C25  111.92  3.000
 KNH  H19  C36  C25  110.90  3.000
 KNH  H22  C08  O41  110.41  3.000
 KNH  H22  C08  C07  109.53  3.000
 KNH  O41  C08  C07  111.46  3.000
 KNH  H22  C08  C09  107.29  3.000
 KNH  O41  C08  C09  107.71  3.000
 KNH  C07  C08  C09  110.35  3.000
 KNH  H25  C35  H24  108.15  3.000
 KNH  H25  C35  H23  107.82  3.000
 KNH  H24  C35  H23  107.62  3.000
 KNH  H25  C35  C27  111.09  3.000
 KNH  H24  C35  C27  111.74  3.000
 KNH  H23  C35  C27  110.27  3.000
 KNH  H26  C09  O40  110.42  3.000
 KNH  H26  C09  C08  107.46  3.000
 KNH  O40  C09  C08  105.78  3.000
 KNH  H26  C09  C10  108.22  3.000
 KNH  O40  C09  C10  111.68  3.000
 KNH  C08  C09  C10  113.20  3.000
 KNH  H28  C07  H27  106.58  3.000
 KNH  H28  C07  C06  108.60  3.000
 KNH  H27  C07  C06  108.50  3.000
 KNH  H28  C07  C08  108.46  3.000
 KNH  H27  C07  C08  108.99  3.000
 KNH  C06  C07  C08  115.37  3.000
 KNH  H29  C16  C43  106.86  3.000
 KNH  H29  C16  C17  106.00  3.000
 KNH  C43  C16  C17  113.66  3.000
 KNH  H29  C16  C15  108.99  3.000
 KNH  C17  C16  C15  111.35  3.000
 KNH  C43  C16  C15  109.73  3.000
 KNH  H31  C18  H30  105.82  3.000
 KNH  H31  C18  C19  110.21  3.000
 KNH  H30  C18  C19  108.81  3.000
 KNH  H31  C18  C17  109.34  3.000
 KNH  H30  C18  C17  111.30  3.000
 KNH  C19  C18  C17  111.23  3.000
 KNH  H33  C19  H32  107.88  3.000
 KNH  H33  C19  C18  109.04  3.000
 KNH  H32  C19  C18  110.10  3.000
 KNH  H33  C19  C20  108.14  3.000
 KNH  H32  C19  C20  110.70  3.000
 KNH  C18  C19  C20  110.90  3.000
 KNH  H34  C06  O42  110.73  3.000
 KNH  H34  C06  C05  106.18  3.000
 KNH  O42  C06  C05  111.05  3.000
 KNH  H34  C06  C07  109.89  3.000
 KNH  O42  C06  C07  107.78  3.000
 KNH  C05  C06  C07  111.23  3.000
 KNH  H35  C02  O01  109.95  3.000
 KNH  H35  C02  C03  110.72  3.000
 KNH  O01  C02  C03  109.19  3.000
 KNH  H35  C02  C32  109.50  3.000
 KNH  C03  C02  C32  109.51  3.000
 KNH  O01  C02  C32  107.92  3.000
 KNH  H37  C11  H36  106.32  3.000
 KNH  H37  C11  C12  109.48  3.000
 KNH  H36  C11  C12  109.10  3.000
 KNH  H37  C11  C10  108.37  3.000
 KNH  H36  C11  C10  108.44  3.000
 KNH  C12  C11  C10  114.79  3.000
 KNH  H39  C05  H38  106.85  3.000
 KNH  H39  C05  N04  108.65  3.000
 KNH  H38  C05  N04  109.02  3.000
 KNH  H39  C05  C06  109.84  3.000
 KNH  H38  C05  C06  109.55  3.000
 KNH  N04  C05  C06  112.75  3.000
 KNH  H41  C43  H40  105.58  3.000
 KNH  H41  C43  C44  109.03  3.000
 KNH  H40  C43  C44  109.57  3.000
 KNH  H41  C43  C16  107.71  3.000
 KNH  H40  C43  C16  110.11  3.000
 KNH  C44  C43  C16  114.44  3.000
 KNH  H43  C32  H42  106.05  3.000
 KNH  H43  C32  C33  109.02  3.000
 KNH  H42  C32  C33  109.79  3.000
 KNH  H43  C32  C02  107.45  3.000
 KNH  H42  C32  C02  109.72  3.000
 KNH  C33  C32  C02  114.45  3.000
 KNH  C37  C12  C11  116.22  3.000
 KNH  C11  C12  C13  120.32  3.000
 KNH  C37  C12  C13  123.32  3.000
 KNH  O29  C03  N04  124.58  3.000
 KNH  N04  C03  C02  114.30  3.000
 KNH  O29  C03  C02  121.04  3.000
 KNH  H45  C33  H44  106.45  3.000
 KNH  H45  C33  C34  109.56  3.000
 KNH  H44  C33  C34  109.66  3.000
 KNH  H45  C33  C32  109.86  3.000
 KNH  H44  C33  C32  109.75  3.000
 KNH  C34  C33  C32  111.44  3.000
 KNH  H46  C14  C15  117.47  3.000
 KNH  H46  C14  C13  118.00  3.000
 KNH  C15  C14  C13  124.52  3.000
 KNH  H49  C44  H48  107.32  3.000
 KNH  H49  C44  H47  107.73  3.000
 KNH  H48  C44  H47  107.60  3.000
 KNH  H49  C44  C43  110.57  3.000
 KNH  H48  C44  C43  112.03  3.000
 KNH  H47  C44  C43  111.38  3.000
 KNH  H51  C37  H50  106.05  3.000
 KNH  H51  C37  O38  110.62  3.000
 KNH  H50  C37  O38  110.27  3.000
 KNH  H51  C37  C12  111.72  3.000
 KNH  H50  C37  C12  108.78  3.000
 KNH  O38  C37  C12  109.34  3.000
 KNH  H54  C34  H53  107.73  3.000
 KNH  H54  C34  H52  107.66  3.000
 KNH  H53  C34  H52  107.38  3.000
 KNH  H54  C34  C33  111.25  3.000
 KNH  H53  C34  C33  111.32  3.000
 KNH  H52  C34  C33  111.30  3.000
 KNH  H57  C39  H56  107.81  3.000
 KNH  H57  C39  H55  108.40  3.000
 KNH  H56  C39  H55  108.43  3.000
 KNH  H57  C39  O38  112.10  3.000
 KNH  H56  C39  O38  111.96  3.000
 KNH  H55  C39  O38  108.02  3.000
 KNH  H58  N04  C03  118.28  3.000
 KNH  H58  N04  C05  116.93  3.000
 KNH  C03  N04  C05  123.76  3.000
 KNH  C02  O01  C28  117.49  3.000
 KNH  H59  O41  C08  108.52  3.000
 KNH  H60  O40  C09  108.10  3.000
 KNH  H61  O42  C06  108.49  3.000
 KNH  C39  O38  C37  112.27  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
 KNH  CONST_01  C05  N04  C03  C02   180.00   0.0  0
 KNH  CONST_02  O29  C03  N04  C05     0.00   0.0  0
 KNH  CONST_03  H58  N04  C03  C02     0.00   0.0  0
 KNH  Var_01    C16  C15  C14  C13    -2.00   0.0  0
 KNH  Var_02    C14  C13  C12  C11  -177.40   0.0  0
 KNH  Var_03    C13  C12  C11  C10   107.60  30.0  1
 KNH  Var_04    C12  C13  C14  C15   164.13  30.0  1
 KNH  Var_05    C20  C19  C18  C17  -163.41  30.0  1
 KNH  Var_06    C23  C22  C21  C20   165.15  30.0  1
 KNH  Var_07    C24  C23  C22  C21   177.70  30.0  1
 KNH  Var_08    C18  C19  C20  C21    68.76  30.0  1
 KNH  Var_09    C19  C20  C21  C22  -122.43  30.0  1
 KNH  Var_10    C25  C24  C23  C22   153.07  30.0  1
 KNH  Var_11    C12  C11  C10  C09   -62.13  30.0  1
 KNH  Var_12    C19  C18  C17  C16  -173.15  30.0  1
 KNH  Var_13    C03  N04  C05  C06  -101.27  30.0  1
 KNH  Var_14    O31  C28  O01  C02    -2.64  30.0  1
 KNH  Var_15    H4   C15  C14  C13  -179.15   0.0  0
 KNH  Var_16    O38  C37  C12  C13   129.97  30.0  1
 KNH  Var_17    C34  C33  C32  C02  -173.49  30.0  1
 KNH  Var_18    H47  C44  C43  C16   -52.25  30.0  3
 KNH  Var_19    H52  C34  C33  C32   -58.01  30.0  3
 KNH  Var_20    H55  C39  O38  C37   179.31  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
 KNH  chir_01  C25  C26  C24  C36  negativ
 KNH  chir_02  C27  C28  C35  C26  negativ
 KNH  chir_03  C08  C07  C09  O41  negativ
 KNH  chir_04  C09  O40  C08  C10  negativ
 KNH  chir_05  C16  C43  C17  C15  positiv
 KNH  chir_06  C06  C05  C07  O42  positiv
 KNH  chir_07  C02  O01  C32  C03  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
 KNH  plan-1  C02  0.020
 KNH  plan-1  C05  0.020
 KNH  plan-1  C03  0.020
 KNH  plan-1  N04  0.020
 KNH  plan-1  O29  0.020
 KNH  plan-1  H58  0.020
 KNH  plan-2  C20  0.020
 KNH  plan-2  C21  0.020
 KNH  plan-2  C19  0.020
 KNH  plan-2  O30  0.020
 KNH  plan-3  C28  0.020
 KNH  plan-3  C27  0.020
 KNH  plan-3  O01  0.020
 KNH  plan-3  O31  0.020
 KNH  plan-4  C13  0.020
 KNH  plan-4  C15  0.020
 KNH  plan-4  C16  0.020
 KNH  plan-4  C14  0.020
 KNH  plan-4  H4   0.020
 KNH  plan-4  H46  0.020
 KNH  plan-5  C13  0.020
 KNH  plan-5  C11  0.020
 KNH  plan-5  C12  0.020
 KNH  plan-5  C14  0.020
 KNH  plan-5  C37  0.020
 KNH  plan-5  H3   0.020

