# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 15:44:57 2022
#   Inital geometry file: a 272 line input string
#   Ligand name: (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)O[C@@H](CC(C)C)c1scc(n1)[C@H]2OC(=O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(=C\C=C\[C@@H]2C)C)C)C
#
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
 KJL  KJL  "Archazolid A"  ligand  114  52  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KJL
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
 KJL  C01  C  CH3   0  -0.664  150.0244  120.2224  168.5999
 KJL  C02  C  CH1   0  -0.348  150.1942  121.4871  167.7616
 KJL  C03  C  C1    0  -0.168  150.6094  121.1642  166.3592
 KJL  C04  C  C1    0  -0.263  151.5630  121.8132  165.6897
 KJL  C05  C  C1    0  -0.302  151.8944  121.5907  164.2844
 KJL  C06  C  C     0   0.102  152.0398  120.4259  163.6417
 KJL  C07  C  CH1   0   0.022  152.1905  120.4470  162.1378
 KJL  C08  C  CH1   0  -0.308  151.0064  119.7589  161.4395
 KJL  C09  C  CH1   0   0.034  151.0675  119.9524  159.9039
 KJL  C10  C  C1    0  -0.271  150.1365  118.9994  159.2232
 KJL  C11  C  C1    0  -0.280  149.0533  119.3273  158.5127
 KJL  C12  C  C     0   0.139  148.1942  118.3680  157.8217
 KJL  C13  C  C1    0  -0.341  147.0646  118.7529  157.2052
 KJL  C14  C  C     0   0.021  146.4798  120.1100  157.1501
 KJL  C15  C  C1    0  -0.180  145.8465  120.6765  158.1809
 KJL  C16  C  CH1   0  -0.342  145.6243  120.0577  159.5296
 KJL  C17  C  CH1   0   0.045  145.7504  121.0899  160.6557
 KJL  C18  C  C1    0  -0.302  145.7760  120.3982  161.9878
 KJL  C19  C  C     0   0.114  145.0904  120.7078  163.0900
 KJL  C20  C  CH2   0  -0.583  145.2630  119.8687  164.3392
 KJL  C21  C  C1    0  -0.189  146.0929  120.5846  165.3577
 KJL  C22  C  C     0  -0.095  145.6593  121.2142  166.4570
 KJL  C23  C  C     0   0.604  146.6205  121.9293  167.3330
 KJL  C26  C  CH1   0  -0.006  148.9128  122.3419  167.7807
 KJL  C27  C  CR5   0   0.337  149.1179  123.6697  167.1200
 KJL  C28  C  CR15  0  -0.555  148.6943  124.0383  165.8834
 KJL  C30  C  CR5   0   0.045  150.0142  125.6762  167.0709
 KJL  C32  C  CH1   0  -0.021  150.7364  126.9007  167.5358
 KJL  C33  C  CH2   0  -0.438  149.7807  128.0190  167.9488
 KJL  C34  C  CH1   0  -0.248  148.7740  127.6377  169.0363
 KJL  C35  C  CH3   0  -0.646  147.8682  128.8306  169.3241
 KJL  C36  C  CH3   0  -0.660  149.4508  127.1643  170.3193
 KJL  C41  C  CH3   0  -0.509  152.8502  127.9080  164.1883
 KJL  C42  C  CH3   0  -0.716  144.2269  121.3346  166.8819
 KJL  C43  C  CH3   0  -0.718  144.1389  121.8557  163.2309
 KJL  C45  C  CH3   0  -0.648  144.2458  119.3956  159.5786
 KJL  C46  C  CH3   0  -0.710  146.5515  120.7770  155.8045
 KJL  C47  C  CH3   0  -0.743  148.6143  116.9267  157.7980
 KJL  C49  C  CH3   0  -0.661  149.6743  120.2384  162.0014
 KJL  C52  C  CH3   0  -0.741  152.0347  119.0781  164.2950
 KJL  N31  N  N     0  -0.388  149.8645  124.6052  167.7777
 KJL  N40  N  NH1   0  -0.653  153.2886  128.2906  165.5120
 KJL  O24  O  O     0  -0.434  146.2802  122.7190  168.1794
 KJL  O25  O  O2    0  -0.479  147.8969  121.6154  167.1001
 KJL  O37  O  O2    0  -0.493  151.5299  127.3107  166.4232
 KJL  O39  O  O     0  -0.515  153.0392  128.3135  167.7684
 KJL  O44  O  OH1   0  -0.660  146.9481  121.8155  160.4404
 KJL  O48  O  OH1   0  -0.667  150.7606  121.2693  159.5142
 KJL  O50  O  O2    0  -0.486  153.3685  119.8010  161.7068
 KJL  S29  S  S2    0   0.252  149.2422  125.6213  165.5294
 KJL  H1   H  HCH3  0   0.235  149.7094  120.4617  169.6166
 KJL  H2   H  HCH3  0   0.230  149.2853  119.5488  168.1652
 KJL  H3   H  HCH3  0   0.241  150.9682  119.6810  168.6621
 KJL  H4   H  HCH1  0   0.266  150.9631  122.1130  168.2255
 KJL  H5   H  H     0   0.250  150.0472  120.3796  165.8589
 KJL  H6   H  H     0   0.241  152.0784  122.6365  166.1800
 KJL  H7   H  H     0   0.237  152.0079  122.5008  163.6988
 KJL  H8   H  HCH1  0   0.201  152.2164  121.5066  161.8295
 KJL  H9   H  HCH1  0   0.238  151.0989  118.6825  161.6268
 KJL  H10  H  HCH1  0   0.231  152.0829  119.6832  159.5777
 KJL  H11  H  H     0   0.257  150.4107  117.9565  159.3507
 KJL  H12  H  H     0   0.234  148.7773  120.3705  158.4136
 KJL  H13  H  H     0   0.241  146.5142  117.9988  156.6450
 KJL  H14  H  H     0   0.222  145.3801  121.6465  158.0173
 KJL  H15  H  HCH1  0   0.240  146.3822  119.2868  159.6983
 KJL  H16  H  HCH1  0   0.201  144.8842  121.7643  160.5910
 KJL  H17  H  H     0   0.235  146.4518  119.5458  162.0386
 KJL  H18  H  HCH2  0   0.264  144.2816  119.6011  164.7355
 KJL  H19  H  HCH2  0   0.270  145.7699  118.9367  164.0803
 KJL  H20  H  H     0   0.269  147.1534  120.5972  165.1312
 KJL  H21  H  HCH1  0   0.268  148.6311  122.5054  168.8262
 KJL  H22  H  HCR5  0   0.303  148.1269  123.4710  165.1622
 KJL  H23  H  HCH1  0   0.275  151.3746  126.6095  168.3728
 KJL  H24  H  HCH2  0   0.243  150.3769  128.8662  168.2999
 KJL  H25  H  HCH2  0   0.237  149.2385  128.3566  167.0596
 KJL  H26  H  HCH1  0   0.227  148.1461  126.8246  168.6567
 KJL  H27  H  HCH3  0   0.228  147.1095  128.5755  170.0653
 KJL  H28  H  HCH3  0   0.216  148.4449  129.6716  169.7161
 KJL  H29  H  HCH3  0   0.226  147.3530  129.1704  168.4241
 KJL  H30  H  HCH3  0   0.230  148.7095  126.9859  171.0998
 KJL  H31  H  HCH3  0   0.227  150.0022  126.2339  170.1810
 KJL  H32  H  HCH3  0   0.218  150.1489  127.9172  170.6928
 KJL  H33  H  HCH3  0   0.252  153.5835  128.2735  163.4751
 KJL  H34  H  HCH3  0   0.239  152.7812  126.8258  164.0752
 KJL  H35  H  HCH3  0   0.239  151.8849  128.3452  163.9319
 KJL  H36  H  HCH3  0   0.247  143.8870  122.3697  166.8237
 KJL  H37  H  HCH3  0   0.246  143.5653  120.7396  166.2583
 KJL  H38  H  HCH3  0   0.248  144.0907  121.0108  167.9145
 KJL  H39  H  HCH3  0   0.245  144.4638  122.5249  164.0310
 KJL  H40  H  HCH3  0   0.247  144.0417  122.4465  162.3233
 KJL  H41  H  HCH3  0   0.240  143.1450  121.4973  163.5087
 KJL  H42  H  HCH3  0   0.231  144.0572  118.9359  160.5501
 KJL  H43  H  HCH3  0   0.219  143.4537  120.1248  159.3955
 KJL  H44  H  HCH3  0   0.234  144.1648  118.6175  158.8197
 KJL  H45  H  HCH3  0   0.235  146.0292  121.7338  155.7992
 KJL  H46  H  HCH3  0   0.234  147.5891  120.9524  155.5108
 KJL  H47  H  HCH3  0   0.233  146.1102  120.1461  155.0286
 KJL  H48  H  HCH3  0   0.236  148.6630  116.5141  158.8082
 KJL  H49  H  HCH3  0   0.246  147.9137  116.3200  157.2263
 KJL  H50  H  HCH3  0   0.235  149.6069  116.8042  157.3598
 KJL  H51  H  HCH3  0   0.232  149.5414  119.9310  163.0384
 KJL  H52  H  HCH3  0   0.219  149.5908  121.3249  161.9709
 KJL  H53  H  HCH3  0   0.242  148.8422  119.8275  161.4317
 KJL  H54  H  HCH3  0   0.232  155.3844  119.9457  161.6096
 KJL  H55  H  HCH3  0   0.203  154.5511  121.5106  161.6547
 KJL  H56  H  HCH3  0   0.206  154.7016  120.5445  163.1309
 KJL  H57  H  HCH3  0   0.246  152.2023  119.1445  165.3685
 KJL  H58  H  HCH3  0   0.241  151.0840  118.5591  164.1455
 KJL  H59  H  HCH3  0   0.243  152.8089  118.4413  163.8648
 KJL  H60  H  HNH1  0   0.406  154.1424  128.8153  165.6014
 KJL  H61  H  HOH1  0   0.446  147.1005  122.3759  161.2080
 KJL  H62  H  HOH1  0   0.453  151.4674  121.8544  159.8013
 KJL  C38  C  C     0   0.736  152.6562  128.0021  166.6588
 KJL  C51  C  CH3   0  -0.396  154.5467  120.4870  162.0482

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
 KJL  C46  C14  single    1.504  0.020  1.504
 KJL  C14  C13  single    1.479  0.020  1.479
 KJL  C14  C15  double    1.336  0.020  1.336
 KJL  C13  C12  double    1.343  0.020  1.343
 KJL  C47  C12  single    1.501  0.020  1.501
 KJL  C12  C11  single    1.461  0.020  1.461
 KJL  C15  C16  single    1.500  0.020  1.500
 KJL  C11  C10  double    1.336  0.020  1.336
 KJL  C10  C09  single    1.496  0.020  1.496
 KJL  C45  C16  single    1.530  0.020  1.530
 KJL  C16  C17  single    1.533  0.020  1.533
 KJL  O48  C09  single    1.407  0.020  1.407
 KJL  C09  C08  single    1.549  0.020  1.549
 KJL  O44  C17  single    1.417  0.020  1.417
 KJL  C17  C18  single    1.501  0.020  1.501
 KJL  C08  C07  single    1.537  0.020  1.537
 KJL  C08  C49  single    1.523  0.020  1.523
 KJL  C18  C19  double    1.334  0.020  1.334
 KJL  O50  C51  single    1.405  0.020  1.405
 KJL  O50  C07  single    1.411  0.020  1.411
 KJL  C07  C06  single    1.512  0.020  1.512
 KJL  C43  C19  single    1.498  0.020  1.498
 KJL  C19  C20  single    1.515  0.020  1.515
 KJL  C06  C05  double    1.338  0.020  1.338
 KJL  C06  C52  single    1.498  0.020  1.498
 KJL  C05  C04  single    1.461  0.020  1.461
 KJL  C20  C21  single    1.496  0.020  1.496
 KJL  C21  C22  double    1.339  0.020  1.339
 KJL  C04  C03  double    1.334  0.020  1.334
 KJL  N40  C41  single    1.446  0.020  1.446
 KJL  N40  C38  single    1.341  0.020  1.341
 KJL  C03  C02  single    1.498  0.020  1.498
 KJL  C22  C42  single    1.499  0.020  1.499
 KJL  C22  C23  single    1.484  0.020  1.484
 KJL  S29  C28  aromatic  1.712  0.020  1.712
 KJL  S29  C30  aromatic  1.725  0.020  1.725
 KJL  C28  C27  aromatic  1.358  0.020  1.358
 KJL  C38  O37  single    1.342  0.020  1.342
 KJL  C38  O39  double    1.214  0.020  1.214
 KJL  O37  C32  single    1.427  0.020  1.427
 KJL  O25  C23  single    1.335  0.020  1.335
 KJL  O25  C26  single    1.422  0.020  1.422
 KJL  C23  O24  double    1.207  0.020  1.207
 KJL  C27  C26  single    1.497  0.020  1.497
 KJL  C27  N31  aromatic  1.366  0.020  1.366
 KJL  C30  C32  single    1.496  0.020  1.496
 KJL  C30  N31  aromatic  1.292  0.020  1.292
 KJL  C02  C26  single    1.540  0.020  1.540
 KJL  C02  C01  single    1.527  0.020  1.527
 KJL  C32  C33  single    1.528  0.020  1.528
 KJL  C33  C34  single    1.530  0.020  1.530
 KJL  C34  C35  single    1.525  0.020  1.525
 KJL  C34  C36  single    1.526  0.020  1.526
 KJL  C01  H1   single    0.970  0.020  1.090
 KJL  C01  H2   single    0.970  0.020  1.090
 KJL  C01  H3   single    0.970  0.020  1.090
 KJL  C02  H4   single    0.970  0.020  1.090
 KJL  C03  H5   single    0.930  0.020  1.080
 KJL  C04  H6   single    0.930  0.020  1.080
 KJL  C05  H7   single    0.930  0.020  1.080
 KJL  C07  H8   single    0.970  0.020  1.090
 KJL  C08  H9   single    0.970  0.020  1.090
 KJL  C09  H10  single    0.970  0.020  1.090
 KJL  C10  H11  single    0.930  0.020  1.080
 KJL  C11  H12  single    0.930  0.020  1.080
 KJL  C13  H13  single    0.930  0.020  1.080
 KJL  C15  H14  single    0.930  0.020  1.080
 KJL  C16  H15  single    0.970  0.020  1.090
 KJL  C17  H16  single    0.970  0.020  1.090
 KJL  C18  H17  single    0.930  0.020  1.080
 KJL  C20  H18  single    0.970  0.020  1.090
 KJL  C20  H19  single    0.970  0.020  1.090
 KJL  C21  H20  single    0.930  0.020  1.080
 KJL  C26  H21  single    0.970  0.020  1.090
 KJL  C28  H22  single    0.930  0.020  1.080
 KJL  C32  H23  single    0.970  0.020  1.090
 KJL  C33  H24  single    0.970  0.020  1.090
 KJL  C33  H25  single    0.970  0.020  1.090
 KJL  C34  H26  single    0.970  0.020  1.090
 KJL  C35  H27  single    0.970  0.020  1.090
 KJL  C35  H28  single    0.970  0.020  1.090
 KJL  C35  H29  single    0.970  0.020  1.090
 KJL  C36  H30  single    0.970  0.020  1.090
 KJL  C36  H31  single    0.970  0.020  1.090
 KJL  C36  H32  single    0.970  0.020  1.090
 KJL  C41  H33  single    0.970  0.020  1.090
 KJL  C41  H34  single    0.970  0.020  1.090
 KJL  C41  H35  single    0.970  0.020  1.090
 KJL  C42  H36  single    0.970  0.020  1.090
 KJL  C42  H37  single    0.970  0.020  1.090
 KJL  C42  H38  single    0.970  0.020  1.090
 KJL  C43  H39  single    0.970  0.020  1.090
 KJL  C43  H40  single    0.970  0.020  1.090
 KJL  C43  H41  single    0.970  0.020  1.090
 KJL  C45  H42  single    0.970  0.020  1.090
 KJL  C45  H43  single    0.970  0.020  1.090
 KJL  C45  H44  single    0.970  0.020  1.090
 KJL  C46  H45  single    0.970  0.020  1.090
 KJL  C46  H46  single    0.970  0.020  1.090
 KJL  C46  H47  single    0.970  0.020  1.090
 KJL  C47  H48  single    0.970  0.020  1.090
 KJL  C47  H49  single    0.970  0.020  1.090
 KJL  C47  H50  single    0.970  0.020  1.090
 KJL  C49  H51  single    0.970  0.020  1.090
 KJL  C49  H52  single    0.970  0.020  1.090
 KJL  C49  H53  single    0.970  0.020  1.090
 KJL  C51  H54  single    0.970  0.020  1.090
 KJL  C51  H55  single    0.970  0.020  1.090
 KJL  C51  H56  single    0.970  0.020  1.090
 KJL  C52  H57  single    0.970  0.020  1.090
 KJL  C52  H58  single    0.970  0.020  1.090
 KJL  C52  H59  single    0.970  0.020  1.090
 KJL  N40  H60  single    0.860  0.020  1.020
 KJL  O44  H61  single    0.850  0.020  0.980
 KJL  O48  H62  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
 KJL  H3   C01  H2   107.63  3.000
 KJL  H3   C01  H1   107.81  3.000
 KJL  H2   C01  H1   108.14  3.000
 KJL  H3   C01  C02  110.27  3.000
 KJL  H2   C01  C02  111.61  3.000
 KJL  H1   C01  C02  111.23  3.000
 KJL  H4   C02  C26  105.17  3.000
 KJL  H4   C02  C03  108.99  3.000
 KJL  C26  C02  C03  111.22  3.000
 KJL  H4   C02  C01  108.61  3.000
 KJL  C26  C02  C01  111.12  3.000
 KJL  C03  C02  C01  111.49  3.000
 KJL  H5   C03  C04  119.33  3.000
 KJL  H5   C03  C02  116.31  3.000
 KJL  C04  C03  C02  124.28  3.000
 KJL  H6   C04  C05  116.18  3.000
 KJL  H6   C04  C03  118.73  3.000
 KJL  C05  C04  C03  124.82  3.000
 KJL  H7   C05  C06  117.27  3.000
 KJL  H7   C05  C04  114.46  3.000
 KJL  C06  C05  C04  128.25  3.000
 KJL  C52  C06  C07  116.54  3.000
 KJL  C52  C06  C05  124.99  3.000
 KJL  C07  C06  C05  118.46  3.000
 KJL  H8   C07  O50  109.55  3.000
 KJL  H8   C07  C08  108.71  3.000
 KJL  O50  C07  C08  107.42  3.000
 KJL  H8   C07  C06  107.07  3.000
 KJL  O50  C07  C06  112.38  3.000
 KJL  C08  C07  C06  111.65  3.000
 KJL  H9   C08  C49  108.65  3.000
 KJL  H9   C08  C09  106.78  3.000
 KJL  C49  C08  C09  111.16  3.000
 KJL  H9   C08  C07  107.26  3.000
 KJL  C49  C08  C07  111.42  3.000
 KJL  C09  C08  C07  111.35  3.000
 KJL  H10  C09  O48  110.38  3.000
 KJL  H10  C09  C10  106.48  3.000
 KJL  O48  C09  C10  109.54  3.000
 KJL  H10  C09  C08  107.45  3.000
 KJL  O48  C09  C08  112.51  3.000
 KJL  C10  C09  C08  110.30  3.000
 KJL  H11  C10  C11  120.18  3.000
 KJL  H11  C10  C09  113.66  3.000
 KJL  C11  C10  C09  126.16  3.000
 KJL  H12  C11  C12  116.04  3.000
 KJL  H12  C11  C10  119.42  3.000
 KJL  C12  C11  C10  124.53  3.000
 KJL  C47  C12  C13  120.21  3.000
 KJL  C47  C12  C11  118.24  3.000
 KJL  C13  C12  C11  121.55  3.000
 KJL  H13  C13  C14  114.62  3.000
 KJL  H13  C13  C12  117.56  3.000
 KJL  C14  C13  C12  127.78  3.000
 KJL  C46  C14  C15  121.67  3.000
 KJL  C15  C14  C13  123.23  3.000
 KJL  C46  C14  C13  114.93  3.000
 KJL  H14  C15  C16  116.05  3.000
 KJL  H14  C15  C14  117.71  3.000
 KJL  C16  C15  C14  126.08  3.000
 KJL  H15  C16  C45  108.32  3.000
 KJL  H15  C16  C17  107.72  3.000
 KJL  C45  C16  C17  110.00  3.000
 KJL  H15  C16  C15  109.06  3.000
 KJL  C17  C16  C15  111.74  3.000
 KJL  C45  C16  C15  109.92  3.000
 KJL  H16  C17  O44  110.05  3.000
 KJL  H16  C17  C18  110.38  3.000
 KJL  O44  C17  C18  110.88  3.000
 KJL  H16  C17  C16  107.76  3.000
 KJL  C18  C17  C16  110.06  3.000
 KJL  O44  C17  C16  107.62  3.000
 KJL  H17  C18  C19  117.51  3.000
 KJL  H17  C18  C17  114.38  3.000
 KJL  C19  C18  C17  128.11  3.000
 KJL  C43  C19  C20  114.80  3.000
 KJL  C20  C19  C18  119.61  3.000
 KJL  C43  C19  C18  125.59  3.000
 KJL  H19  C20  H18  107.11  3.000
 KJL  H19  C20  C21  108.20  3.000
 KJL  H18  C20  C21  111.64  3.000
 KJL  H19  C20  C19  109.28  3.000
 KJL  H18  C20  C19  109.43  3.000
 KJL  C21  C20  C19  111.07  3.000
 KJL  H20  C21  C22  118.86  3.000
 KJL  H20  C21  C20  113.94  3.000
 KJL  C22  C21  C20  127.17  3.000
 KJL  C42  C22  C23  114.39  3.000
 KJL  C23  C22  C21  120.09  3.000
 KJL  C42  C22  C21  125.45  3.000
 KJL  O25  C23  O24  123.09  3.000
 KJL  O24  C23  C22  123.14  3.000
 KJL  O25  C23  C22  113.77  3.000
 KJL  H21  C26  O25  110.45  3.000
 KJL  H21  C26  C27  108.91  3.000
 KJL  O25  C26  C27  109.86  3.000
 KJL  H21  C26  C02  107.98  3.000
 KJL  C27  C26  C02  111.88  3.000
 KJL  O25  C26  C02  107.74  3.000
 KJL  N31  C27  C28  115.03  3.000
 KJL  N31  C27  C26  118.02  3.000
 KJL  C28  C27  C26  126.85  3.000
 KJL  H22  C28  S29  121.08  3.000
 KJL  H22  C28  C27  129.05  3.000
 KJL  S29  C28  C27  109.84  3.000
 KJL  S29  C30  N31  114.25  3.000
 KJL  N31  C30  C32  124.37  3.000
 KJL  S29  C30  C32  121.33  3.000
 KJL  H23  C32  O37  110.44  3.000
 KJL  H23  C32  C33  110.70  3.000
 KJL  O37  C32  C33  110.38  3.000
 KJL  H23  C32  C30  107.59  3.000
 KJL  C33  C32  C30  112.41  3.000
 KJL  O37  C32  C30  105.16  3.000
 KJL  H25  C33  H24  106.97  3.000
 KJL  H25  C33  C34  109.17  3.000
 KJL  H24  C33  C34  108.87  3.000
 KJL  H25  C33  C32  108.41  3.000
 KJL  H24  C33  C32  108.22  3.000
 KJL  C34  C33  C32  114.91  3.000
 KJL  H26  C34  C36  108.38  3.000
 KJL  H26  C34  C35  107.79  3.000
 KJL  C36  C34  C35  110.33  3.000
 KJL  H26  C34  C33  108.41  3.000
 KJL  C36  C34  C33  112.53  3.000
 KJL  C35  C34  C33  109.27  3.000
 KJL  H29  C35  H28  107.79  3.000
 KJL  H29  C35  H27  107.75  3.000
 KJL  H28  C35  H27  107.65  3.000
 KJL  H29  C35  C34  111.61  3.000
 KJL  H28  C35  C34  110.87  3.000
 KJL  H27  C35  C34  111.00  3.000
 KJL  H32  C36  H31  107.95  3.000
 KJL  H32  C36  H30  107.59  3.000
 KJL  H31  C36  H30  107.15  3.000
 KJL  H32  C36  C34  110.92  3.000
 KJL  H31  C36  C34  112.49  3.000
 KJL  H30  C36  C34  110.54  3.000
 KJL  H35  C41  H34  108.52  3.000
 KJL  H35  C41  H33  107.96  3.000
 KJL  H34  C41  H33  107.97  3.000
 KJL  H35  C41  N40  112.19  3.000
 KJL  H34  C41  N40  112.14  3.000
 KJL  H33  C41  N40  107.90  3.000
 KJL  H38  C42  H37  107.74  3.000
 KJL  H38  C42  H36  107.05  3.000
 KJL  H37  C42  H36  107.41  3.000
 KJL  H38  C42  C22  111.34  3.000
 KJL  H37  C42  C22  112.03  3.000
 KJL  H36  C42  C22  111.03  3.000
 KJL  H41  C43  H40  108.01  3.000
 KJL  H41  C43  H39  106.58  3.000
 KJL  H40  C43  H39  107.76  3.000
 KJL  H41  C43  C19  110.52  3.000
 KJL  H40  C43  C19  113.25  3.000
 KJL  H39  C43  C19  110.45  3.000
 KJL  H44  C45  H43  107.82  3.000
 KJL  H44  C45  H42  107.84  3.000
 KJL  H43  C45  H42  107.77  3.000
 KJL  H44  C45  C16  110.71  3.000
 KJL  H43  C45  C16  111.05  3.000
 KJL  H42  C45  C16  111.50  3.000
 KJL  H47  C46  H46  106.57  3.000
 KJL  H47  C46  H45  108.04  3.000
 KJL  H46  C46  H45  108.23  3.000
 KJL  H47  C46  C14  111.10  3.000
 KJL  H46  C46  C14  110.92  3.000
 KJL  H45  C46  C14  111.77  3.000
 KJL  H50  C47  H49  108.16  3.000
 KJL  H50  C47  H48  106.75  3.000
 KJL  H49  C47  H48  107.68  3.000
 KJL  H50  C47  C12  111.61  3.000
 KJL  H49  C47  C12  111.29  3.000
 KJL  H48  C47  C12  111.14  3.000
 KJL  H53  C49  H52  107.63  3.000
 KJL  H53  C49  H51  107.35  3.000
 KJL  H52  C49  H51  107.36  3.000
 KJL  H53  C49  C08  110.89  3.000
 KJL  H52  C49  C08  111.74  3.000
 KJL  H51  C49  C08  111.65  3.000
 KJL  H59  C52  H58  106.63  3.000
 KJL  H59  C52  H57  108.38  3.000
 KJL  H58  C52  H57  107.32  3.000
 KJL  H59  C52  C06  110.54  3.000
 KJL  H58  C52  C06  111.74  3.000
 KJL  H57  C52  C06  112.01  3.000
 KJL  C30  N31  C27  111.57  3.000
 KJL  H60  N40  C41  118.46  3.000
 KJL  H60  N40  C38  115.88  3.000
 KJL  C41  N40  C38  125.66  3.000
 KJL  C26  O25  C23  118.64  3.000
 KJL  C38  O37  C32  118.54  3.000
 KJL  H61  O44  C17  108.11  3.000
 KJL  H62  O48  C09  109.05  3.000
 KJL  C51  O50  C07  113.72  3.000
 KJL  C30  S29  C28   89.31  3.000
 KJL  O39  C38  O37  123.85  3.000
 KJL  O39  C38  N40  125.27  3.000
 KJL  O37  C38  N40  110.88  3.000
 KJL  H56  C51  H55  107.77  3.000
 KJL  H56  C51  H54  108.38  3.000
 KJL  H55  C51  H54  108.44  3.000
 KJL  H56  C51  O50  112.60  3.000
 KJL  H55  C51  O50  111.82  3.000
 KJL  H54  C51  O50  107.71  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
 KJL  CONST_01  C30  S29  C28  C27     0.00   0.0  0
 KJL  CONST_02  S29  C30  N31  C27     0.00   0.0  0
 KJL  CONST_03  N31  C30  S29  C28     0.00   0.0  0
 KJL  CONST_04  C30  N31  C27  C28     0.00   0.0  0
 KJL  CONST_05  S29  C28  C27  N31     0.00   0.0  0
 KJL  CONST_06  S29  C28  C27  C26   180.00   0.0  0
 KJL  CONST_07  C30  N31  C27  C26   180.00   0.0  0
 KJL  CONST_08  C32  C30  N31  C27   180.00   0.0  0
 KJL  CONST_09  C32  C30  S29  C28   180.00   0.0  0
 KJL  CONST_10  H22  C28  C27  C26     0.00   0.0  0
 KJL  CONST_11  H22  C28  S29  C30   180.00   0.0  0
 KJL  CONST_12  H22  C28  C27  N31   180.00   0.0  0
 KJL  Var_01    C05  C04  C03  C02  -174.13   0.0  0
 KJL  Var_02    C07  C06  C05  C04   171.35   0.0  0
 KJL  Var_03    C12  C11  C10  C09   177.70   0.0  0
 KJL  Var_04    C14  C13  C12  C11    -2.43   0.0  0
 KJL  Var_05    C16  C15  C14  C13    -0.00   0.0  0
 KJL  Var_06    C20  C19  C18  C17   179.87   0.0  0
 KJL  Var_07    C23  C22  C21  C20  -177.25   0.0  0
 KJL  Var_08    C06  C05  C04  C03   -44.69  30.0  1
 KJL  Var_09    C13  C12  C11  C10   175.06  30.0  1
 KJL  Var_10    C15  C14  C13  C12   -75.13  30.0  1
 KJL  Var_11    C21  C20  C19  C18   105.05  30.0  1
 KJL  Var_12    C22  C21  C20  C19   102.62  30.0  1
 KJL  Var_13    O25  C23  C22  C21   -14.81  30.0  1
 KJL  Var_14    C26  O25  C23  C22   173.44  30.0  1
 KJL  Var_15    C52  C06  C05  C04    -7.17   0.0  0
 KJL  Var_16    C47  C12  C13  C14   178.41   0.0  0
 KJL  Var_17    C46  C14  C15  C16   175.04   0.0  0
 KJL  Var_18    C43  C19  C18  C17    -0.86   0.0  0
 KJL  Var_19    C42  C22  C21  C20    -0.52   0.0  0
 KJL  Var_20    C47  C12  C11  C10    -5.76  30.0  1
 KJL  Var_21    C46  C14  C13  C12   109.52  30.0  1
 KJL  Var_22    C43  C19  C20  C21   -74.30  30.0  1
 KJL  Var_23    O24  C23  C22  C21   165.34  30.0  1
 KJL  Var_24    O24  C23  O25  C26    -6.71  30.0  1
 KJL  Var_25    O25  C23  C22  C42   168.11  30.0  1
 KJL  Var_26    H6   C04  C03  C02    -0.31   0.0  0
 KJL  Var_27    H5   C03  C04  C05     2.54   0.0  0
 KJL  Var_28    H7   C05  C06  C07    -6.90   0.0  0
 KJL  Var_29    H12  C11  C10  C09    -1.38   0.0  0
 KJL  Var_30    H13  C13  C12  C11   175.34   0.0  0
 KJL  Var_31    H11  C10  C11  C12    -2.41   0.0  0
 KJL  Var_32    H14  C15  C14  C13  -175.14   0.0  0
 KJL  Var_33    H17  C18  C19  C20    -0.70   0.0  0
 KJL  Var_34    H20  C21  C22  C23     0.82   0.0  0
 KJL  Var_35    H7   C05  C04  C03   133.60  30.0  1
 KJL  Var_36    H6   C04  C05  C06   141.35  30.0  1
 KJL  Var_37    H12  C11  C12  C13    -5.82  30.0  1
 KJL  Var_38    H13  C13  C14  C15   107.04  30.0  1
 KJL  Var_39    H18  C20  C19  C18  -131.24  30.0  1
 KJL  Var_40    H19  C20  C19  C18   -14.25  30.0  1
 KJL  Var_41    H20  C21  C20  C19   -75.53  30.0  1
 KJL  Var_42    H18  C20  C21  C22   -19.83  30.0  1
 KJL  Var_43    H19  C20  C21  C22  -137.44  30.0  1
 KJL  Var_44    O24  C23  C22  C42   -11.73  30.0  1
 KJL  Var_45    H20  C21  C22  C42   177.54   0.0  0
 KJL  Var_46    H17  C18  C19  C43   178.58   0.0  0
 KJL  Var_47    H14  C15  C14  C46    -0.10   0.0  0
 KJL  Var_48    H13  C13  C12  C47    -3.82   0.0  0
 KJL  Var_49    H7   C05  C06  C52   174.58   0.0  0
 KJL  Var_50    H57  C52  C06  C05   -17.40  30.0  3
 KJL  Var_51    H58  C52  C06  C05   103.06  30.0  3
 KJL  Var_52    H59  C52  C06  C05  -138.37  30.0  3
 KJL  Var_53    H57  C52  C06  C07   164.06  30.0  3
 KJL  Var_54    H58  C52  C06  C07   -75.49  30.0  3
 KJL  Var_55    H59  C52  C06  C07    43.09  30.0  3
 KJL  Var_56    H48  C47  C12  C11    61.98  30.0  3
 KJL  Var_57    H49  C47  C12  C11  -178.01  30.0  3
 KJL  Var_58    H50  C47  C12  C11   -57.07  30.0  3
 KJL  Var_59    H45  C46  C14  C13   174.93  30.0  3
 KJL  Var_60    H46  C46  C14  C13   -64.19  30.0  3
 KJL  Var_61    H47  C46  C14  C13    54.16  30.0  3
 KJL  Var_62    H48  C47  C12  C13  -118.84  30.0  3
 KJL  Var_63    H49  C47  C12  C13     1.17  30.0  3
 KJL  Var_64    H50  C47  C12  C13   122.11  30.0  3
 KJL  Var_65    H45  C46  C14  C15    -0.50  30.0  3
 KJL  Var_66    H46  C46  C14  C15   120.38  30.0  3
 KJL  Var_67    H47  C46  C14  C15  -121.27  30.0  3
 KJL  Var_68    H39  C43  C19  C18  -120.86  30.0  3
 KJL  Var_69    H40  C43  C19  C18     0.11  30.0  3
 KJL  Var_70    H41  C43  C19  C18   121.45  30.0  3
 KJL  Var_71    H39  C43  C19  C20    58.44  30.0  3
 KJL  Var_72    H40  C43  C19  C20   179.41  30.0  3
 KJL  Var_73    H41  C43  C19  C20   -59.25  30.0  3
 KJL  Var_74    H36  C42  C22  C21  -112.84  30.0  3
 KJL  Var_75    H37  C42  C22  C21     7.25  30.0  3
 KJL  Var_76    H38  C42  C22  C21   127.99  30.0  3
 KJL  Var_77    H36  C42  C22  C23    64.06  30.0  3
 KJL  Var_78    H37  C42  C22  C23  -175.86  30.0  3
 KJL  Var_79    H38  C42  C22  C23   -55.12  30.0  3
 KJL  Var_80    H18  C20  C19  C43    49.41  30.0  1
 KJL  Var_81    H19  C20  C19  C43   166.40  30.0  1
 KJL  Var_82    H13  C13  C14  C46   -68.31  30.0  1
 KJL  Var_83    H12  C11  C12  C47   173.35  30.0  1
 KJL  Var_84    H6   C04  C03  H5    176.35   0.0  0
 KJL  Var_85    H12  C11  C10  H11   178.51   0.0  0
 KJL  Var_86    H54  C51  O50  C07  -175.96  30.0  3
 KJL  Var_87    H55  C51  O50  C07   -56.92  30.0  3
 KJL  Var_88    H56  C51  O50  C07    64.60  30.0  3
 KJL  Var_89    N40  C38  O37  C32   179.11  30.0  3
 KJL  Var_90    O39  C38  O37  C32    -0.69  30.0  3
 KJL  Var_91    C35  C34  C33  C32  -178.66  30.0  3
 KJL  Var_92    C36  C34  C33  C32    58.43  30.0  3
 KJL  Var_93    O37  C38  N40  C41    -0.73  30.0  2
 KJL  Var_94    O39  C38  N40  C41   179.07  30.0  2
 KJL  Var_95    H26  C34  C33  C32   -61.43  30.0  3
 KJL  Var_96    H27  C35  C34  C33   177.48  30.0  3
 KJL  Var_97    H28  C35  C34  C33   -62.92  30.0  3
 KJL  Var_98    H29  C35  C34  C33    57.26  30.0  3
 KJL  Var_99    H30  C36  C34  C33   174.98  30.0  3
 KJL  Var_100   H31  C36  C34  C33   -65.29  30.0  3
 KJL  Var_101   H32  C36  C34  C33    55.73  30.0  3
 KJL  Var_102   H24  C33  C34  C35    59.80  30.0  2
 KJL  Var_103   H25  C33  C34  C35   -56.64  30.0  2
 KJL  Var_104   H30  C36  C34  C35    52.66  30.0  3
 KJL  Var_105   H31  C36  C34  C35   172.39  30.0  3
 KJL  Var_106   H32  C36  C34  C35   -66.59  30.0  3
 KJL  Var_107   H24  C33  C34  C36   -63.12  30.0  2
 KJL  Var_108   H25  C33  C34  C36  -179.56  30.0  2
 KJL  Var_109   H27  C35  C34  C36   -58.30  30.0  3
 KJL  Var_110   H28  C35  C34  C36    61.30  30.0  3
 KJL  Var_111   H29  C35  C34  C36  -178.52  30.0  3
 KJL  Var_112   H33  C41  N40  C38  -178.96  30.0  3
 KJL  Var_113   H34  C41  N40  C38   -60.18  30.0  3
 KJL  Var_114   H35  C41  N40  C38    62.25  30.0  3
 KJL  Var_115   H60  N40  C38  O37   179.59  30.0  2
 KJL  Var_116   H60  N40  C38  O39    -0.61  30.0  2

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
 KJL  chir_01  C02  C03  C26  C01  negativ
 KJL  chir_02  C07  O50  C06  C08  positiv
 KJL  chir_03  C08  C09  C07  C49  negativ
 KJL  chir_04  C09  O48  C10  C08  positiv
 KJL  chir_05  C16  C15  C45  C17  positiv
 KJL  chir_06  C17  O44  C16  C18  negativ
 KJL  chir_07  C26  O25  C27  C02  positiv
 KJL  chir_08  C32  O37  C30  C33  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
 KJL  plan-1   C26  0.020
 KJL  plan-1   C27  0.020
 KJL  plan-1   C28  0.020
 KJL  plan-1   C30  0.020
 KJL  plan-1   C32  0.020
 KJL  plan-1   N31  0.020
 KJL  plan-1   S29  0.020
 KJL  plan-1   H22  0.020
 KJL  plan-2   C22  0.020
 KJL  plan-2   C23  0.020
 KJL  plan-2   O24  0.020
 KJL  plan-2   O25  0.020
 KJL  plan-3   C13  0.020
 KJL  plan-3   C14  0.020
 KJL  plan-3   C15  0.020
 KJL  plan-3   C16  0.020
 KJL  plan-3   C46  0.020
 KJL  plan-3   H14  0.020
 KJL  plan-4   C11  0.020
 KJL  plan-4   C12  0.020
 KJL  plan-4   C13  0.020
 KJL  plan-4   C14  0.020
 KJL  plan-4   C47  0.020
 KJL  plan-4   H13  0.020
 KJL  plan-5   C09  0.020
 KJL  plan-5   C10  0.020
 KJL  plan-5   C11  0.020
 KJL  plan-5   C12  0.020
 KJL  plan-5   H11  0.020
 KJL  plan-5   H12  0.020
 KJL  plan-6   C17  0.020
 KJL  plan-6   C18  0.020
 KJL  plan-6   C19  0.020
 KJL  plan-6   C20  0.020
 KJL  plan-6   C43  0.020
 KJL  plan-6   H17  0.020
 KJL  plan-7   C04  0.020
 KJL  plan-7   C05  0.020
 KJL  plan-7   C06  0.020
 KJL  plan-7   C07  0.020
 KJL  plan-7   C52  0.020
 KJL  plan-7   H7   0.020
 KJL  plan-8   C20  0.020
 KJL  plan-8   C21  0.020
 KJL  plan-8   C22  0.020
 KJL  plan-8   C23  0.020
 KJL  plan-8   C42  0.020
 KJL  plan-8   H20  0.020
 KJL  plan-9   C02  0.020
 KJL  plan-9   C03  0.020
 KJL  plan-9   C04  0.020
 KJL  plan-9   C05  0.020
 KJL  plan-9   H5   0.020
 KJL  plan-9   H6   0.020
 KJL  plan-10  N40  0.020
 KJL  plan-10  O37  0.020
 KJL  plan-10  O39  0.020
 KJL  plan-10  C38  0.020

