# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:02:50 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@H]4OC(=O)NC1=C4
#
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
 5KI  5KI  "(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21(25)-hexaen-6-yl acetate"  ligand  78  41  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5KI
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
 5KI  C4    C   CR16  0  -0.343  25.8724  -24.5682  -46.1299
 5KI  C14   C   C     0   0.356  31.5426  -19.8450  -46.8512
 5KI  C5    C   CR6   0   0.342  25.4713  -24.9708  -44.8641
 5KI  C6    C   CR6   0  -0.210  25.6071  -26.3013  -44.4895
 5KI  C11   C   C1    0  -0.243  29.9240  -22.5999  -48.2460
 5KI  C7    C   CH2   0  -0.598  26.9274  -25.0166  -48.3594
 5KI  C8    C   C     0   0.128  28.3484  -24.5238  -48.2394
 5KI  C9    C   CH3   0  -0.727  29.3628  -25.5735  -47.9055
 5KI  C10   C   C1    0  -0.304  28.6223  -23.2192  -48.4031
 5KI  C12   C   C1    0  -0.271  30.1541  -21.2873  -48.3504
 5KI  C13   C   CH1   0  -0.086  31.5109  -20.7083  -48.0907
 5KI  C3    C   CR6   0   0.152  26.4120  -25.4845  -47.0208
 5KI  C1    C   CR6   0   0.479  26.1191  -27.2462  -45.3848
 5KI  C17   C   C     0   0.661  32.9613  -18.2755  -45.6792
 5KI  C19   C   CH1   0   0.012  30.7639  -18.8051  -44.7981
 5KI  C2    C   CR16  0  -0.446  26.5175  -26.8205  -46.6489
 5KI  C20   C   C1    0  -0.372  30.5215  -19.5914  -46.0422
 5KI  C22   C   CH1   0  -0.336  30.9464  -19.7049  -43.5634
 5KI  C23   C   CH1   0   0.016  29.5980  -20.2976  -43.2291
 5KI  C24   C   CH3   0  -0.655  31.4597  -18.9343  -42.3482
 5KI  C25   C   CT    0   0.249  29.0929  -21.6180  -43.6301
 5KI  C26   C   CH1   0  -0.017  27.5794  -21.7619  -43.6811
 5KI  C27   C   CH2   0  -0.608  27.0789  -23.1487  -43.3081
 5KI  C28   C   C     0   0.544  25.5636  -23.1408  -43.2440
 5KI  C36   C   CH3   0  -0.440  26.6848  -29.5012  -45.8296
 5KI  C38   C   CH3   0  -0.727  29.8842  -22.5947  -44.4558
 5KI  C40   C   CH3   0  -0.789  26.2713  -20.2782  -46.8058
 5KI  N16   N   NH1   0  -0.724  32.7931  -19.3052  -46.5508
 5KI  N31   N   NT    0  -0.529  24.8735  -24.0499  -43.9725
 5KI  O15   O   O2    0  -0.473  32.0741  -20.0299  -49.1958
 5KI  O18   O   O2    0  -0.466  31.8933  -17.9322  -44.9604
 5KI  O21   O   O     0  -0.472  33.9932  -17.6606  -45.5565
 5KI  O29   O   O2    0  -0.487  29.5635  -21.3795  -42.3114
 5KI  O30   O   O2    0  -0.468  27.1364  -21.5140  -45.0211
 5KI  O32   O   O     0  -0.479  24.9813  -22.3321  -42.5385
 5KI  O34   O   O2    0  -0.454  26.1924  -28.5078  -44.9481
 5KI  O41   O   O     0  -0.434  26.5502  -19.3919  -44.5913
 5KI  CL33  CL  CL    0  -0.086  25.1428  -26.8013  -42.9079
 5KI  H1    H   HCR6  0   0.275  25.7621  -23.5299  -46.4137
 5KI  H2    H   H     0   0.255  30.7622  -23.2409  -47.9904
 5KI  H3    H   HCH2  0   0.270  26.2882  -24.2187  -48.7412
 5KI  H4    H   HCH2  0   0.268  26.8843  -25.8419  -49.0761
 5KI  H5    H   HCH3  0   0.245  29.2690  -26.4216  -48.5878
 5KI  H6    H   HCH3  0   0.253  30.3889  -25.2189  -47.9587
 5KI  H7    H   HCH3  0   0.251  29.2021  -25.9665  -46.8992
 5KI  H8    H   H     0   0.241  27.8036  -22.5476  -48.6477
 5KI  H9    H   H     0   0.270  29.3410  -20.6101  -48.5970
 5KI  H10   H   HCH1  0   0.280  32.2003  -21.5418  -47.9066
 5KI  H11   H   HCH1  0   0.271  29.9285  -18.1241  -44.6096
 5KI  H12   H   HCR6  0   0.289  26.9221  -27.5288  -47.3602
 5KI  H13   H   H     0   0.279  29.5337  -19.9718  -46.2486
 5KI  H14   H   HCH1  0   0.261  31.6604  -20.4973  -43.8084
 5KI  H15   H   HCH1  0   0.250  28.8462  -19.5311  -43.0290
 5KI  H16   H   HCH3  0   0.241  31.5018  -19.5894  -41.4781
 5KI  H17   H   HCH3  0   0.245  32.4638  -18.5456  -42.5085
 5KI  H18   H   HCH3  0   0.226  30.8062  -18.0943  -42.1033
 5KI  H19   H   HCH1  0   0.273  27.1355  -21.0346  -42.9985
 5KI  H20   H   HCH2  0   0.285  27.4775  -23.9052  -43.9812
 5KI  H21   H   HCH2  0   0.299  27.4442  -23.3859  -42.3051
 5KI  H22   H   HCH3  0   0.249  23.1010  -24.2056  -42.8321
 5KI  H23   H   HCH3  0   0.253  22.9912  -23.1338  -44.2375
 5KI  H24   H   HCH3  0   0.255  23.0311  -24.8842  -44.4600
 5KI  H25   H   HCH3  0   0.265  26.6409  -30.4406  -45.2851
 5KI  H26   H   HCH3  0   0.235  26.0713  -29.5835  -46.7297
 5KI  H27   H   HCH3  0   0.234  27.7203  -29.3090  -46.1203
 5KI  H28   H   HCH3  0   0.241  31.9949  -18.4164  -50.4050
 5KI  H29   H   HCH3  0   0.215  30.4006  -19.0482  -49.9785
 5KI  H30   H   HCH3  0   0.215  31.3312  -18.1134  -48.7945
 5KI  H31   H   HCH3  0   0.253  30.9439  -22.3500  -44.4778
 5KI  H32   H   HCH3  0   0.253  29.7860  -23.6049  -44.0546
 5KI  H33   H   HCH3  0   0.251  29.5294  -22.6081  -45.4855
 5KI  H34   H   HCH3  0   0.268  25.6911  -19.3861  -47.0236
 5KI  H35   H   HCH3  0   0.283  27.1764  -20.2598  -47.4162
 5KI  H36   H   HCH3  0   0.275  25.7065  -21.1628  -47.0962
 5KI  H37   H   HNH1  0   0.417  33.5711  -19.4965  -47.1650
 5KI  C35   C   CH3   0  -0.538  23.4197  -24.0637  -43.8638
 5KI  C37   C   CH3   0  -0.414  31.4077  -18.8528  -49.5987
 5KI  C39   C   C     0   0.571  26.6491  -20.3154  -45.3561

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
 5KI  C37  O15   single    1.411  0.020  1.411
 5KI  O15  C13   single    1.414  0.020  1.414
 5KI  C12  C13   single    1.498  0.020  1.498
 5KI  C12  C11   double    1.337  0.020  1.337
 5KI  C13  C14   single    1.511  0.020  1.511
 5KI  C10  C11   single    1.450  0.020  1.450
 5KI  C10  C8    double    1.343  0.020  1.343
 5KI  C7   C8    single    1.509  0.020  1.509
 5KI  C7   C3    single    1.509  0.020  1.509
 5KI  C8   C9    single    1.497  0.020  1.497
 5KI  C14  N16   single    1.395  0.020  1.395
 5KI  C14  C20   double    1.327  0.020  1.327
 5KI  N16  C17   single    1.360  0.020  1.360
 5KI  C40  C39   single    1.499  0.020  1.499
 5KI  C3   C2    single    1.391  0.020  1.391
 5KI  C3   C4    aromatic  1.387  0.020  1.387
 5KI  C2   C1    aromatic  1.392  0.020  1.392
 5KI  C4   C5    aromatic  1.388  0.020  1.388
 5KI  C20  C19   single    1.492  0.020  1.492
 5KI  C17  O21   double    1.207  0.020  1.207
 5KI  C17  O18   single    1.332  0.020  1.332
 5KI  C39  O30   single    1.337  0.020  1.337
 5KI  C39  O41   double    1.203  0.020  1.203
 5KI  C36  O34   single    1.417  0.020  1.417
 5KI  C1   O34   single    1.337  0.020  1.337
 5KI  C1   C6    aromatic  1.399  0.020  1.399
 5KI  O30  C26   single    1.433  0.020  1.433
 5KI  C5   C6    single    1.389  0.020  1.389
 5KI  C5   N31   single    1.414  0.020  1.414
 5KI  C19  O18   single    1.437  0.020  1.437
 5KI  C19  C22   single    1.539  0.020  1.539
 5KI  C35  N31   single    1.458  0.020  1.458
 5KI  C6   CL33  single    1.723  0.020  1.723
 5KI  C38  C25   single    1.504  0.020  1.504
 5KI  N31  C28   single    1.354  0.020  1.354
 5KI  C26  C25   single    1.521  0.020  1.521
 5KI  C26  C27   single    1.521  0.020  1.521
 5KI  C22  C23   single    1.510  0.020  1.510
 5KI  C22  C24   single    1.528  0.020  1.528
 5KI  C25  C23   single    1.469  0.020  1.469
 5KI  C25  O29   single    1.420  0.020  1.420
 5KI  C28  C27   single    1.517  0.020  1.517
 5KI  C28  O32   double    1.221  0.020  1.221
 5KI  C23  O29   single    1.419  0.020  1.419
 5KI  C4   H1    single    0.930  0.020  1.080
 5KI  C11  H2    single    0.930  0.020  1.080
 5KI  C7   H3    single    0.970  0.020  1.090
 5KI  C7   H4    single    0.970  0.020  1.090
 5KI  C9   H5    single    0.970  0.020  1.090
 5KI  C9   H6    single    0.970  0.020  1.090
 5KI  C9   H7    single    0.970  0.020  1.090
 5KI  C10  H8    single    0.930  0.020  1.080
 5KI  C12  H9    single    0.930  0.020  1.080
 5KI  C13  H10   single    0.970  0.020  1.090
 5KI  C19  H11   single    0.970  0.020  1.090
 5KI  C2   H12   single    0.930  0.020  1.080
 5KI  C20  H13   single    0.930  0.020  1.080
 5KI  C22  H14   single    0.970  0.020  1.090
 5KI  C23  H15   single    0.970  0.020  1.090
 5KI  C24  H16   single    0.970  0.020  1.090
 5KI  C24  H17   single    0.970  0.020  1.090
 5KI  C24  H18   single    0.970  0.020  1.090
 5KI  C26  H19   single    0.970  0.020  1.090
 5KI  C27  H20   single    0.970  0.020  1.090
 5KI  C27  H21   single    0.970  0.020  1.090
 5KI  C35  H22   single    0.970  0.020  1.090
 5KI  C35  H23   single    0.970  0.020  1.090
 5KI  C35  H24   single    0.970  0.020  1.090
 5KI  C36  H25   single    0.970  0.020  1.090
 5KI  C36  H26   single    0.970  0.020  1.090
 5KI  C36  H27   single    0.970  0.020  1.090
 5KI  C37  H28   single    0.970  0.020  1.090
 5KI  C37  H29   single    0.970  0.020  1.090
 5KI  C37  H30   single    0.970  0.020  1.090
 5KI  C38  H31   single    0.970  0.020  1.090
 5KI  C38  H32   single    0.970  0.020  1.090
 5KI  C38  H33   single    0.970  0.020  1.090
 5KI  C40  H34   single    0.970  0.020  1.090
 5KI  C40  H35   single    0.970  0.020  1.090
 5KI  C40  H36   single    0.970  0.020  1.090
 5KI  N16  H37   single    0.860  0.020  1.020

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
 5KI  H1    C4   C3   120.34  3.000
 5KI  H1    C4   C5   119.23  3.000
 5KI  C3    C4   C5   120.44  3.000
 5KI  N16   C14  C20  118.99  3.000
 5KI  C20   C14  C13  126.38  3.000
 5KI  N16   C14  C13  114.62  3.000
 5KI  N31   C5   C6   119.67  3.000
 5KI  N31   C5   C4   120.55  3.000
 5KI  C6    C5   C4   119.72  3.000
 5KI  CL33  C6   C1   119.36  3.000
 5KI  CL33  C6   C5   119.96  3.000
 5KI  C1    C6   C5   120.68  3.000
 5KI  H2    C11  C12  117.73  3.000
 5KI  H2    C11  C10  117.80  3.000
 5KI  C12   C11  C10  124.44  3.000
 5KI  H4    C7   H3   107.42  3.000
 5KI  H4    C7   C3   109.50  3.000
 5KI  H3    C7   C3   109.70  3.000
 5KI  H4    C7   C8   109.61  3.000
 5KI  H3    C7   C8   109.91  3.000
 5KI  C3    C7   C8   110.64  3.000
 5KI  C10   C8   C9   124.74  3.000
 5KI  C9    C8   C7   115.26  3.000
 5KI  C10   C8   C7   119.98  3.000
 5KI  H7    C9   H6   107.54  3.000
 5KI  H7    C9   H5   106.47  3.000
 5KI  H6    C9   H5   107.68  3.000
 5KI  H7    C9   C8   110.98  3.000
 5KI  H6    C9   C8   113.58  3.000
 5KI  H5    C9   C8   110.29  3.000
 5KI  H8    C10  C8   118.30  3.000
 5KI  H8    C10  C11  115.89  3.000
 5KI  C8    C10  C11  125.79  3.000
 5KI  H9    C12  C13  118.44  3.000
 5KI  H9    C12  C11  120.06  3.000
 5KI  C13   C12  C11  121.47  3.000
 5KI  H10   C13  O15  104.21  3.000
 5KI  H10   C13  C12  107.74  3.000
 5KI  O15   C13  C12  114.26  3.000
 5KI  H10   C13  C14  106.45  3.000
 5KI  C12   C13  C14  112.47  3.000
 5KI  O15   C13  C14  111.02  3.000
 5KI  C2    C3   C7   120.61  3.000
 5KI  C2    C3   C4   119.49  3.000
 5KI  C7    C3   C4   119.85  3.000
 5KI  O34   C1   C2   124.71  3.000
 5KI  O34   C1   C6   116.64  3.000
 5KI  C2    C1   C6   118.65  3.000
 5KI  O21   C17  O18  119.94  3.000
 5KI  O18   C17  N16  116.22  3.000
 5KI  O21   C17  N16  123.82  3.000
 5KI  H11   C19  O18  103.98  3.000
 5KI  H11   C19  C22  108.44  3.000
 5KI  O18   C19  C22  110.66  3.000
 5KI  H11   C19  C20  110.35  3.000
 5KI  C22   C19  C20  112.35  3.000
 5KI  O18   C19  C20  110.72  3.000
 5KI  H12   C2   C1   120.24  3.000
 5KI  H12   C2   C3   118.77  3.000
 5KI  C1    C2   C3   120.99  3.000
 5KI  H13   C20  C19  119.63  3.000
 5KI  H13   C20  C14  121.37  3.000
 5KI  C19   C20  C14  118.96  3.000
 5KI  H14   C22  C24  108.91  3.000
 5KI  H14   C22  C23  110.36  3.000
 5KI  C24   C22  C23  108.77  3.000
 5KI  H14   C22  C19  108.73  3.000
 5KI  C24   C22  C19  112.53  3.000
 5KI  C23   C22  C19  107.53  3.000
 5KI  H15   C23  O29  113.57  3.000
 5KI  H15   C23  C25  116.36  3.000
 5KI  O29   C23  C25   58.87  3.000
 5KI  H15   C23  C22  112.31  3.000
 5KI  O29   C23  C22  117.65  3.000
 5KI  C25   C23  C22  126.81  3.000
 5KI  H18   C24  H17  108.07  3.000
 5KI  H18   C24  H16  107.84  3.000
 5KI  H17   C24  H16  107.25  3.000
 5KI  H18   C24  C22  111.43  3.000
 5KI  H17   C24  C22  111.90  3.000
 5KI  H16   C24  C22  110.17  3.000
 5KI  O29   C25  C38  116.39  3.000
 5KI  O29   C25  C26  112.13  3.000
 5KI  C38   C25  C26  116.34  3.000
 5KI  O29   C25  C23   58.79  3.000
 5KI  C26   C25  C23  115.86  3.000
 5KI  C38   C25  C23  123.53  3.000
 5KI  H19   C26  O30  110.10  3.000
 5KI  H19   C26  C27  108.68  3.000
 5KI  O30   C26  C27  106.58  3.000
 5KI  H19   C26  C25  108.69  3.000
 5KI  C27   C26  C25  113.92  3.000
 5KI  O30   C26  C25  108.82  3.000
 5KI  H21   C27  H20  107.11  3.000
 5KI  H21   C27  C28  107.22  3.000
 5KI  H20   C27  C28  113.31  3.000
 5KI  H21   C27  C26  108.23  3.000
 5KI  H20   C27  C26  111.20  3.000
 5KI  C28   C27  C26  109.54  3.000
 5KI  O32   C28  N31  120.83  3.000
 5KI  O32   C28  C27  120.29  3.000
 5KI  N31   C28  C27  118.88  3.000
 5KI  H27   C36  H26  109.04  3.000
 5KI  H27   C36  H25  108.89  3.000
 5KI  H26   C36  H25  108.97  3.000
 5KI  H27   C36  O34  111.82  3.000
 5KI  H26   C36  O34  111.74  3.000
 5KI  H25   C36  O34  106.29  3.000
 5KI  H33   C38  H32  107.87  3.000
 5KI  H33   C38  H31  107.52  3.000
 5KI  H32   C38  H31  107.66  3.000
 5KI  H33   C38  C25  110.83  3.000
 5KI  H32   C38  C25  110.60  3.000
 5KI  H31   C38  C25  112.18  3.000
 5KI  H36   C40  H35  107.13  3.000
 5KI  H36   C40  H34  109.67  3.000
 5KI  H35   C40  H34  108.47  3.000
 5KI  H36   C40  C39  111.63  3.000
 5KI  H35   C40  C39  109.41  3.000
 5KI  H34   C40  C39  110.43  3.000
 5KI  H37   N16  C17  115.99  3.000
 5KI  H37   N16  C14  119.12  3.000
 5KI  C17   N16  C14  122.83  3.000
 5KI  C35   N31  C28  118.33  3.000
 5KI  C28   N31  C5   124.11  3.000
 5KI  C35   N31  C5   117.54  3.000
 5KI  C37   O15  C13  115.80  3.000
 5KI  C19   O18  C17  122.32  3.000
 5KI  C25   O29  C23   62.33  3.000
 5KI  C39   O30  C26  120.15  3.000
 5KI  C36   O34  C1   118.52  3.000
 5KI  H24   C35  H23  108.39  3.000
 5KI  H24   C35  H22  108.48  3.000
 5KI  H23   C35  H22  108.72  3.000
 5KI  H24   C35  N31  108.84  3.000
 5KI  H23   C35  N31  111.00  3.000
 5KI  H22   C35  N31  111.33  3.000
 5KI  H30   C37  H29  108.14  3.000
 5KI  H30   C37  H28  108.11  3.000
 5KI  H29   C37  H28  108.12  3.000
 5KI  H30   C37  O15  112.74  3.000
 5KI  H29   C37  O15  112.63  3.000
 5KI  H28   C37  O15  106.92  3.000
 5KI  O41   C39  O30  123.99  3.000
 5KI  O41   C39  C40  125.11  3.000
 5KI  O30   C39  C40  110.89  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
 5KI  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 5KI  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 5KI  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 5KI  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 5KI  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 5KI  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 5KI  CONST_07  C27   C28  N31  C5      0.00   0.0  0
 5KI  CONST_10  CL33  C6   C5   C4    180.00   0.0  0
 5KI  CONST_11  O34   C1   C6   C5    180.00   0.0  0
 5KI  CONST_12  O34   C1   C2   C3    180.00   0.0  0
 5KI  CONST_13  CL33  C6   C1   C2    180.00   0.0  0
 5KI  CONST_14  CL33  C6   C5   N31     0.00   0.0  0
 5KI  CONST_15  O32   C28  N31  C5    180.00   0.0  0
 5KI  CONST_16  C35   N31  C28  C27   180.00   0.0  0
 5KI  CONST_19  H12   C2   C3   C4    180.00   0.0  0
 5KI  CONST_20  H12   C2   C1   C6    180.00   0.0  0
 5KI  CONST_21  H1    C4   C5   C6    180.00   0.0  0
 5KI  CONST_22  H12   C2   C3   C7      0.00   0.0  0
 5KI  CONST_23  H1    C4   C3   C7      0.00   0.0  0
 5KI  CONST_24  H1    C4   C3   C2    180.00   0.0  0
 5KI  CONST_25  H1    C4   C5   N31     0.00   0.0  0
 5KI  CONST_26  O32   C28  N31  C35     0.00   0.0  0
 5KI  Var_01    C7    C8   C10  C11   176.51   0.0  0
 5KI  Var_02    C13   C12  C11  C10   176.11   0.0  0
 5KI  Var_03    C8    C7   C3   C4     84.63  30.0  1
 5KI  Var_04    O18   C17  N16  C14    10.02  30.0  1
 5KI  Var_05    C12   C11  C10  C8   -176.51  30.0  1
 5KI  Var_06    C2    C3   C7   C8    -92.96  30.0  1
 5KI  Var_07    C3    C7   C8   C10  -111.94  30.0  1
 5KI  Var_08    C17   N16  C14  C13   164.32  30.0  2
 5KI  Var_09    C19   C20  C14  C13   174.98  30.0  1
 5KI  Var_10    C20   C14  N16  C17   -16.98  30.0  2
 5KI  Var_11    N16   C14  C20  C19    -3.55  30.0  1
 5KI  Var_12    N16   C17  O18  C19    17.95  30.0  1
 5KI  Var_13    C26   C25  C23  C22  -155.69  30.0  1
 5KI  Var_14    O29   C25  C23  C22   103.01  30.0  1
 5KI  Var_15    C26   C25  O29  C23  -107.71  30.0  3
 5KI  Var_16    N31   C28  C27  C26   126.12  30.0  1
 5KI  Var_17    C9    C8   C10  C11    -2.04   0.0  0
 5KI  Var_18    O21   C17  N16  C14  -168.23  30.0  1
 5KI  Var_19    C3    C7   C8   C9     66.74  30.0  1
 5KI  Var_20    O21   C17  O18  C19  -163.72  30.0  1
 5KI  Var_21    C38   C25  C23  C22     0.19  30.0  1
 5KI  Var_22    C38   C25  O29  C23   114.86  30.0  3
 5KI  Var_23    O32   C28  C27  C26   -54.38  30.0  1
 5KI  Var_24    H8    C10  C8   C7     -1.64   0.0  0
 5KI  Var_25    H9    C12  C11  C10    -1.88   0.0  0
 5KI  Var_26    H2    C11  C12  C13    -1.55   0.0  0
 5KI  Var_27    H3    C7   C3   C4    -36.80  30.0  1
 5KI  Var_28    H4    C7   C3   C4   -154.45  30.0  1
 5KI  Var_29    H2    C11  C10  C8      1.14  30.0  1
 5KI  Var_30    H3    C7   C8   C10     9.36  30.0  1
 5KI  Var_31    H4    C7   C8   C10   127.20  30.0  1
 5KI  Var_32    H8    C10  C11  C12     1.67  30.0  1
 5KI  Var_33    H37   N16  C14  C13     1.32  30.0  2
 5KI  Var_34    H13   C20  C14  C13    -2.77  30.0  1
 5KI  Var_35    H3    C7   C3   C2    145.62  30.0  1
 5KI  Var_36    H4    C7   C3   C2     27.96  30.0  1
 5KI  Var_37    H37   N16  C14  C20  -179.98  30.0  2
 5KI  Var_38    H15   C23  O29  C25   107.61  30.0  3
 5KI  Var_39    H15   C23  C25  C26    -1.54  30.0  1
 5KI  Var_40    H13   C20  C14  N16   178.70  30.0  1
 5KI  Var_41    H20   C27  C28  N31     1.32  30.0  1
 5KI  Var_42    H21   C27  C28  N31  -116.64  30.0  1
 5KI  Var_43    H37   N16  C17  O18   173.51  30.0  1
 5KI  Var_44    C36   O34  C1   C6    179.00  30.0  2
 5KI  Var_45    C36   O34  C1   C2     -1.25  30.0  2
 5KI  Var_46    H8    C10  C8   C9    179.82   0.0  0
 5KI  Var_47    H22   C35  N31  C5    124.50  30.0  3
 5KI  Var_48    H23   C35  N31  C5   -114.24  30.0  3
 5KI  Var_49    H24   C35  N31  C5      4.98  30.0  3
 5KI  Var_50    H5    C9   C8   C7     51.16  30.0  3
 5KI  Var_51    H6    C9   C8   C7    172.13  30.0  3
 5KI  Var_52    H7    C9   C8   C7    -66.58  30.0  3
 5KI  Var_53    H3    C7   C8   C9   -171.96  30.0  1
 5KI  Var_54    H4    C7   C8   C9    -54.12  30.0  1
 5KI  Var_55    H5    C9   C8   C10  -130.24  30.0  3
 5KI  Var_56    H6    C9   C8   C10    -9.27  30.0  3
 5KI  Var_57    H7    C9   C8   C10   112.03  30.0  3
 5KI  Var_58    H31   C38  C25  C23    16.49  30.0  3
 5KI  Var_59    H32   C38  C25  C23   136.71  30.0  3
 5KI  Var_60    H33   C38  C25  C23  -103.70  30.0  3
 5KI  Var_61    H31   C38  C25  C26   172.27  30.0  3
 5KI  Var_62    H32   C38  C25  C26   -67.51  30.0  3
 5KI  Var_63    H33   C38  C25  C26    52.08  30.0  3
 5KI  Var_64    H22   C35  N31  C28   -57.09  30.0  3
 5KI  Var_65    H23   C35  N31  C28    64.17  30.0  3
 5KI  Var_66    H24   C35  N31  C28  -176.61  30.0  3
 5KI  Var_67    H15   C23  C25  C38   154.35  30.0  1
 5KI  Var_68    H37   N16  C17  O21    -4.74  30.0  1
 5KI  Var_69    H31   C38  C25  O29   -52.09  30.0  3
 5KI  Var_70    H32   C38  C25  O29    68.12  30.0  3
 5KI  Var_71    H33   C38  C25  O29  -172.29  30.0  3
 5KI  Var_72    H20   C27  C28  O32  -179.18  30.0  1
 5KI  Var_73    H21   C27  C28  O32    62.85  30.0  1
 5KI  Var_74    H9    C12  C11  H2   -179.54   0.0  0
 5KI  Var_75    C40   C39  O30  C26   179.06  30.0  2
 5KI  Var_76    O41   C39  O30  C26     0.06  30.0  2
 5KI  Var_77    H28   C37  O15  C13   176.18  30.0  3
 5KI  Var_78    H29   C37  O15  C13   -65.20  30.0  3
 5KI  Var_79    H30   C37  O15  C13    57.51  30.0  3
 5KI  Var_80    H25   C36  O34  C1   -178.95  30.0  3
 5KI  Var_81    H26   C36  O34  C1    -60.20  30.0  3
 5KI  Var_82    H27   C36  O34  C1     62.35  30.0  3
 5KI  Var_83    H34   C40  C39  O30   168.22  30.0  3
 5KI  Var_84    H35   C40  C39  O30   -72.47  30.0  3
 5KI  Var_85    H36   C40  C39  O30    45.93  30.0  3
 5KI  Var_86    H34   C40  C39  O41   -12.79  30.0  3
 5KI  Var_87    H35   C40  C39  O41   106.53  30.0  3
 5KI  Var_88    H36   C40  C39  O41  -135.07  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
 5KI  chir_01  C13  O15  C12  C14  positiv
 5KI  chir_02  C19  O18  C20  C22  negativ
 5KI  chir_03  C22  C19  C23  C24  positiv
 5KI  chir_06  C26  O30  C25  C27  positiv
 5KI  chir_07  C23  C22  C25  O29  both
 5KI  chir_08  C25  C23  C26  C38  both

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
 5KI  plan-1  C40   0.020
 5KI  plan-1  O30   0.020
 5KI  plan-1  O41   0.020
 5KI  plan-1  C39   0.020
 5KI  plan-2  C5    0.020
 5KI  plan-2  C27   0.020
 5KI  plan-2  C28   0.020
 5KI  plan-2  N31   0.020
 5KI  plan-2  O32   0.020
 5KI  plan-2  C35   0.020
 5KI  plan-3  C4    0.020
 5KI  plan-3  C5    0.020
 5KI  plan-3  C6    0.020
 5KI  plan-3  C7    0.020
 5KI  plan-3  C3    0.020
 5KI  plan-3  C1    0.020
 5KI  plan-3  C2    0.020
 5KI  plan-3  N31   0.020
 5KI  plan-3  O34   0.020
 5KI  plan-3  CL33  0.020
 5KI  plan-3  H1    0.020
 5KI  plan-3  H12   0.020
 5KI  plan-4  C14   0.020
 5KI  plan-4  C17   0.020
 5KI  plan-4  N16   0.020
 5KI  plan-4  H37   0.020
 5KI  plan-5  C17   0.020
 5KI  plan-5  N16   0.020
 5KI  plan-5  O18   0.020
 5KI  plan-5  O21   0.020
 5KI  plan-6  C11   0.020
 5KI  plan-6  C10   0.020
 5KI  plan-6  C12   0.020
 5KI  plan-6  C13   0.020
 5KI  plan-6  H2    0.020
 5KI  plan-6  H9    0.020
 5KI  plan-7  C11   0.020
 5KI  plan-7  C7    0.020
 5KI  plan-7  C8    0.020
 5KI  plan-7  C9    0.020
 5KI  plan-7  C10   0.020
 5KI  plan-7  H8    0.020

