# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:00:10 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-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]4C[C@@]1(O)NC(=O)O4
#
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
 5IJ  5IJ  "(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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-pentaen-6-yl acetate"  ligand  81  42  .  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_5IJ
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
 5IJ  C4    C   CR16  0  -0.313  26.2587  -25.2850  -46.2107
 5IJ  C14   C   CT    0   0.414  31.0219  -19.6897  -46.8425
 5IJ  C5    C   CR6   0   0.326  25.6832  -25.6812  -45.0139
 5IJ  C6    C   CR6   0  -0.193  25.7972  -27.0095  -44.6074
 5IJ  C11   C   C1    0  -0.230  30.1160  -22.7708  -48.0897
 5IJ  C7    C   CH2   0  -0.591  27.6346  -25.7162  -48.2638
 5IJ  C8    C   C     0   0.128  28.8954  -24.9435  -47.9682
 5IJ  C9    C   CH3   0  -0.729  29.9730  -25.7255  -47.2847
 5IJ  C10   C   C1    0  -0.308  28.9814  -23.6478  -48.3091
 5IJ  C12   C   C1    0  -0.264  30.1135  -21.4670  -48.3850
 5IJ  C13   C   CH1   0   0.017  31.2714  -20.5625  -48.0913
 5IJ  C3    C   CR6   0   0.143  26.9619  -26.1886  -47.0001
 5IJ  C1    C   CR6   0   0.435  26.4914  -27.9288  -45.3878
 5IJ  C17   C   C     0   0.666  32.8973  -18.6476  -45.5314
 5IJ  C19   C   CH1   0   0.060  31.1446  -19.7863  -44.3438
 5IJ  C2    C   CR16  0  -0.392  27.0625  -27.5084  -46.5823
 5IJ  C20   C   CH2   0  -0.524  30.8964  -20.5754  -45.6098
 5IJ  C22   C   CH1   0  -0.356  31.0938  -20.6431  -43.0784
 5IJ  C23   C   CH1   0   0.017  29.6822  -21.1404  -42.8753
 5IJ  C24   C   CH3   0  -0.654  31.5141  -19.8588  -41.8350
 5IJ  C25   C   CT    0   0.246  29.1424  -22.4342  -43.3165
 5IJ  C26   C   CH1   0  -0.013  27.6357  -22.4912  -43.5185
 5IJ  C27   C   CH2   0  -0.616  27.0411  -23.8657  -43.2628
 5IJ  C28   C   C     0   0.550  25.5365  -23.8248  -43.4369
 5IJ  C36   C   CH3   0  -0.411  25.6577  -30.1080  -45.4894
 5IJ  C37   C   CH3   0  -0.401  32.1266  -20.3218  -50.2717
 5IJ  C38   C   CH3   0  -0.737  29.9525  -23.4608  -44.0621
 5IJ  C40   C   CH3   0  -0.781  26.6217  -20.8398  -46.6666
 5IJ  N16   N   NH1   0  -0.706  32.1602  -18.8179  -46.6524
 5IJ  N31   N   NT    0  -0.532  24.9546  -24.7614  -44.2244
 5IJ  O15   O   O2    0  -0.497  31.5399  -19.6882  -49.1593
 5IJ  O18   O   O2    0  -0.464  32.4511  -19.2064  -44.4039
 5IJ  O21   O   O     0  -0.493  33.9325  -18.0194  -45.5019
 5IJ  O29   O   O2    0  -0.486  29.4998  -22.2128  -41.9619
 5IJ  O30   O   O2    0  -0.469  27.3406  -22.1647  -44.8827
 5IJ  O32   O   O     0  -0.477  24.8671  -22.9836  -42.8594
 5IJ  O34   O   O2    0  -0.481  26.6296  -29.2072  -44.9673
 5IJ  O41   O   O     0  -0.433  26.8200  -20.0335  -44.4121
 5IJ  O42   O   OH1   0  -0.650  29.8595  -18.9517  -47.0980
 5IJ  CL33  CL  CL    0  -0.077  25.1074  -27.5137  -43.1129
 5IJ  H1    H   HCR6  0   0.274  26.1640  -24.2513  -46.5204
 5IJ  H2    H   H     0   0.251  31.0115  -23.1915  -47.6418
 5IJ  H3    H   HCH2  0   0.270  26.9437  -25.0941  -48.8362
 5IJ  H4    H   HCH2  0   0.268  27.8811  -26.5824  -48.8852
 5IJ  H5    H   HCH3  0   0.247  30.1841  -26.6455  -47.8352
 5IJ  H6    H   HCH3  0   0.251  30.9062  -25.1789  -47.1761
 5IJ  H7    H   HCH3  0   0.249  29.6543  -26.0314  -46.2852
 5IJ  H8    H   H     0   0.238  28.1217  -23.1914  -48.7932
 5IJ  H9    H   H     0   0.254  29.2365  -21.0120  -48.8376
 5IJ  H10   H   HCH1  0   0.244  32.1580  -21.1771  -47.8697
 5IJ  H11   H   HCH1  0   0.244  30.4131  -18.9722  -44.2421
 5IJ  H12   H   HCR6  0   0.272  27.6082  -28.2278  -47.1824
 5IJ  H13   H   HCH2  0   0.285  29.9038  -21.0198  -45.6020
 5IJ  H14   H   HCH2  0   0.263  31.6143  -21.3990  -45.6564
 5IJ  H15   H   HCH1  0   0.260  31.7760  -21.4890  -43.2079
 5IJ  H16   H   HCH1  0   0.253  28.9617  -20.3299  -42.7478
 5IJ  H17   H   HCH3  0   0.241  31.4283  -20.4840  -40.9464
 5IJ  H18   H   HCH3  0   0.246  32.5468  -19.5219  -41.8977
 5IJ  H19   H   HCH3  0   0.225  30.8786  -18.9826  -41.6912
 5IJ  H20   H   HCH1  0   0.272  27.1634  -21.7686  -42.8505
 5IJ  H21   H   HCH2  0   0.286  27.5193  -24.6207  -43.8828
 5IJ  H22   H   HCH2  0   0.301  27.2395  -24.1401  -42.2226
 5IJ  H23   H   HCH3  0   0.251  23.0381  -24.8239  -43.3452
 5IJ  H24   H   HCH3  0   0.252  23.1338  -23.8926  -44.8494
 5IJ  H25   H   HCH3  0   0.255  23.1981  -25.6557  -44.8926
 5IJ  H26   H   HCH3  0   0.245  25.8749  -31.0880  -45.0706
 5IJ  H27   H   HCH3  0   0.226  24.6448  -29.8159  -45.2021
 5IJ  H28   H   HCH3  0   0.228  25.7132  -30.1673  -46.5791
 5IJ  H29   H   HCH3  0   0.238  32.3606  -19.5504  -51.0037
 5IJ  H30   H   HCH3  0   0.209  33.0535  -20.8405  -50.0020
 5IJ  H31   H   HCH3  0   0.212  31.4548  -21.0498  -50.7377
 5IJ  H32   H   HCH3  0   0.258  31.0222  -23.2800  -43.9823
 5IJ  H33   H   HCH3  0   0.259  29.7633  -24.4602  -43.6674
 5IJ  H34   H   HCH3  0   0.250  29.6923  -23.4683  -45.1207
 5IJ  H35   H   HCH3  0   0.264  26.3366  -19.8262  -46.9324
 5IJ  H36   H   HCH3  0   0.276  27.4894  -21.1358  -47.2554
 5IJ  H37   H   HCH3  0   0.275  25.8094  -21.5204  -46.9250
 5IJ  H38   H   HNH1  0   0.402  32.5280  -18.3651  -47.4774
 5IJ  H39   H   HOH1  0   0.453  29.6768  -18.3604  -46.3587
 5IJ  C35   C   CH3   0  -0.539  23.5011  -24.7777  -44.3292
 5IJ  C39   C   C     0   0.568  26.9282  -20.9329  -45.2036

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
 5IJ  C37  O15   single    1.408  0.020  1.408
 5IJ  O15  C13   single    1.406  0.020  1.406
 5IJ  C12  C13   single    1.498  0.020  1.498
 5IJ  C12  C11   double    1.337  0.020  1.337
 5IJ  C10  C11   single    1.451  0.020  1.451
 5IJ  C10  C8    double    1.343  0.020  1.343
 5IJ  C13  C14   single    1.544  0.020  1.544
 5IJ  C7   C8    single    1.508  0.020  1.508
 5IJ  C7   C3    single    1.508  0.020  1.508
 5IJ  C8   C9    single    1.497  0.020  1.497
 5IJ  O42  C14   single    1.400  0.020  1.400
 5IJ  C14  N16   single    1.446  0.020  1.446
 5IJ  C14  C20   single    1.523  0.020  1.523
 5IJ  C3   C2    single    1.388  0.020  1.388
 5IJ  C3   C4    aromatic  1.391  0.020  1.391
 5IJ  N16  C17   single    1.352  0.020  1.352
 5IJ  C40  C39   single    1.498  0.020  1.498
 5IJ  C2   C1    aromatic  1.389  0.020  1.389
 5IJ  C4   C5    aromatic  1.386  0.020  1.386
 5IJ  O21  C17   double    1.211  0.020  1.211
 5IJ  C20  C19   single    1.512  0.020  1.512
 5IJ  C17  O18   single    1.335  0.020  1.335
 5IJ  C36  O34   single    1.424  0.020  1.424
 5IJ  C1   O34   single    1.353  0.020  1.353
 5IJ  C1   C6    aromatic  1.391  0.020  1.391
 5IJ  C39  O30   single    1.338  0.020  1.338
 5IJ  C39  O41   double    1.203  0.020  1.203
 5IJ  O30  C26   single    1.433  0.020  1.433
 5IJ  C5   C6    single    1.394  0.020  1.394
 5IJ  C5   N31   single    1.414  0.020  1.414
 5IJ  O18  C19   single    1.431  0.020  1.431
 5IJ  C6   CL33  single    1.722  0.020  1.722
 5IJ  C35  N31   single    1.457  0.020  1.457
 5IJ  C19  C22   single    1.529  0.020  1.529
 5IJ  N31  C28   single    1.355  0.020  1.355
 5IJ  C38  C25   single    1.505  0.020  1.505
 5IJ  C26  C25   single    1.521  0.020  1.521
 5IJ  C26  C27   single    1.519  0.020  1.519
 5IJ  C28  C27   single    1.515  0.020  1.515
 5IJ  C28  O32   double    1.220  0.020  1.220
 5IJ  C25  C23   single    1.470  0.020  1.470
 5IJ  C25  O29   single    1.418  0.020  1.418
 5IJ  C22  C23   single    1.510  0.020  1.510
 5IJ  C22  C24   single    1.529  0.020  1.529
 5IJ  C23  O29   single    1.420  0.020  1.420
 5IJ  C4   H1    single    0.930  0.020  1.080
 5IJ  C11  H2    single    0.930  0.020  1.080
 5IJ  C7   H3    single    0.970  0.020  1.090
 5IJ  C7   H4    single    0.970  0.020  1.090
 5IJ  C9   H5    single    0.970  0.020  1.090
 5IJ  C9   H6    single    0.970  0.020  1.090
 5IJ  C9   H7    single    0.970  0.020  1.090
 5IJ  C10  H8    single    0.930  0.020  1.080
 5IJ  C12  H9    single    0.930  0.020  1.080
 5IJ  C13  H10   single    0.970  0.020  1.090
 5IJ  C19  H11   single    0.970  0.020  1.090
 5IJ  C2   H12   single    0.930  0.020  1.080
 5IJ  C20  H13   single    0.970  0.020  1.090
 5IJ  C20  H14   single    0.970  0.020  1.090
 5IJ  C22  H15   single    0.970  0.020  1.090
 5IJ  C23  H16   single    0.970  0.020  1.090
 5IJ  C24  H17   single    0.970  0.020  1.090
 5IJ  C24  H18   single    0.970  0.020  1.090
 5IJ  C24  H19   single    0.970  0.020  1.090
 5IJ  C26  H20   single    0.970  0.020  1.090
 5IJ  C27  H21   single    0.970  0.020  1.090
 5IJ  C27  H22   single    0.970  0.020  1.090
 5IJ  C35  H23   single    0.970  0.020  1.090
 5IJ  C35  H24   single    0.970  0.020  1.090
 5IJ  C35  H25   single    0.970  0.020  1.090
 5IJ  C36  H26   single    0.970  0.020  1.090
 5IJ  C36  H27   single    0.970  0.020  1.090
 5IJ  C36  H28   single    0.970  0.020  1.090
 5IJ  C37  H29   single    0.970  0.020  1.090
 5IJ  C37  H30   single    0.970  0.020  1.090
 5IJ  C37  H31   single    0.970  0.020  1.090
 5IJ  C38  H32   single    0.970  0.020  1.090
 5IJ  C38  H33   single    0.970  0.020  1.090
 5IJ  C38  H34   single    0.970  0.020  1.090
 5IJ  C40  H35   single    0.970  0.020  1.090
 5IJ  C40  H36   single    0.970  0.020  1.090
 5IJ  C40  H37   single    0.970  0.020  1.090
 5IJ  N16  H38   single    0.860  0.020  1.020
 5IJ  O42  H39   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
 5IJ  H1    C4   C3   120.13  3.000
 5IJ  H1    C4   C5   118.91  3.000
 5IJ  C3    C4   C5   120.96  3.000
 5IJ  O42   C14  N16  111.07  3.000
 5IJ  N16   C14  C20  108.00  3.000
 5IJ  O42   C14  C20  112.69  3.000
 5IJ  C20   C14  C13  109.83  3.000
 5IJ  N16   C14  C13  108.65  3.000
 5IJ  O42   C14  C13  106.53  3.000
 5IJ  N31   C5   C6   119.94  3.000
 5IJ  N31   C5   C4   120.67  3.000
 5IJ  C6    C5   C4   119.36  3.000
 5IJ  CL33  C6   C1   119.56  3.000
 5IJ  CL33  C6   C5   119.97  3.000
 5IJ  C1    C6   C5   120.46  3.000
 5IJ  H2    C11  C12  118.06  3.000
 5IJ  H2    C11  C10  118.24  3.000
 5IJ  C12   C11  C10  123.69  3.000
 5IJ  H4    C7   H3   107.21  3.000
 5IJ  H4    C7   C3   109.18  3.000
 5IJ  H3    C7   C3   109.61  3.000
 5IJ  H4    C7   C8   109.18  3.000
 5IJ  H3    C7   C8   109.87  3.000
 5IJ  C3    C7   C8   111.68  3.000
 5IJ  C10   C8   C9   125.03  3.000
 5IJ  C9    C8   C7   115.07  3.000
 5IJ  C10   C8   C7   119.89  3.000
 5IJ  H7    C9   H6   107.45  3.000
 5IJ  H7    C9   H5   106.35  3.000
 5IJ  H6    C9   H5   107.93  3.000
 5IJ  H7    C9   C8   110.73  3.000
 5IJ  H6    C9   C8   113.64  3.000
 5IJ  H5    C9   C8   110.42  3.000
 5IJ  H8    C10  C8   117.88  3.000
 5IJ  H8    C10  C11  115.60  3.000
 5IJ  C8    C10  C11  126.52  3.000
 5IJ  H9    C12  C13  116.90  3.000
 5IJ  H9    C12  C11  120.13  3.000
 5IJ  C13   C12  C11  122.96  3.000
 5IJ  H10   C13  O15  110.25  3.000
 5IJ  H10   C13  C12  108.94  3.000
 5IJ  O15   C13  C12  111.97  3.000
 5IJ  H10   C13  C14  106.43  3.000
 5IJ  C12   C13  C14  112.02  3.000
 5IJ  O15   C13  C14  107.08  3.000
 5IJ  C2    C3   C7   121.19  3.000
 5IJ  C2    C3   C4   118.92  3.000
 5IJ  C7    C3   C4   119.86  3.000
 5IJ  O34   C1   C2   120.75  3.000
 5IJ  O34   C1   C6   120.06  3.000
 5IJ  C2    C1   C6   119.17  3.000
 5IJ  O21   C17  O18  118.82  3.000
 5IJ  O18   C17  N16  117.72  3.000
 5IJ  O21   C17  N16  123.46  3.000
 5IJ  H11   C19  O18  108.15  3.000
 5IJ  H11   C19  C22  108.44  3.000
 5IJ  O18   C19  C22  107.00  3.000
 5IJ  H11   C19  C20  110.77  3.000
 5IJ  C22   C19  C20  113.26  3.000
 5IJ  O18   C19  C20  109.04  3.000
 5IJ  H12   C2   C1   118.82  3.000
 5IJ  H12   C2   C3   120.06  3.000
 5IJ  C1    C2   C3   121.12  3.000
 5IJ  H14   C20  H13  106.96  3.000
 5IJ  H14   C20  C19  108.72  3.000
 5IJ  H13   C20  C19  110.92  3.000
 5IJ  H14   C20  C14  110.45  3.000
 5IJ  H13   C20  C14  108.58  3.000
 5IJ  C19   C20  C14  111.13  3.000
 5IJ  H15   C22  C24  108.74  3.000
 5IJ  H15   C22  C23  110.12  3.000
 5IJ  C24   C22  C23  108.45  3.000
 5IJ  H15   C22  C19  108.33  3.000
 5IJ  C24   C22  C19  112.11  3.000
 5IJ  C23   C22  C19  109.08  3.000
 5IJ  H16   C23  O29  113.62  3.000
 5IJ  H16   C23  C25  116.49  3.000
 5IJ  O29   C23  C25   58.75  3.000
 5IJ  H16   C23  C22  112.83  3.000
 5IJ  O29   C23  C22  117.08  3.000
 5IJ  C25   C23  C22  126.35  3.000
 5IJ  H19   C24  H18  108.16  3.000
 5IJ  H19   C24  H17  107.89  3.000
 5IJ  H18   C24  H17  107.42  3.000
 5IJ  H19   C24  C22  111.02  3.000
 5IJ  H18   C24  C22  111.89  3.000
 5IJ  H17   C24  C22  110.31  3.000
 5IJ  O29   C25  C38  116.35  3.000
 5IJ  O29   C25  C26  112.47  3.000
 5IJ  C38   C25  C26  116.21  3.000
 5IJ  O29   C25  C23   58.89  3.000
 5IJ  C26   C25  C23  115.89  3.000
 5IJ  C38   C25  C23  123.46  3.000
 5IJ  H20   C26  O30  110.03  3.000
 5IJ  H20   C26  C27  109.06  3.000
 5IJ  O30   C26  C27  106.60  3.000
 5IJ  H20   C26  C25  108.81  3.000
 5IJ  C27   C26  C25  113.53  3.000
 5IJ  O30   C26  C25  108.77  3.000
 5IJ  H22   C27  H21  106.75  3.000
 5IJ  H22   C27  C28  107.22  3.000
 5IJ  H21   C27  C28  112.94  3.000
 5IJ  H22   C27  C26  108.43  3.000
 5IJ  H21   C27  C26  111.10  3.000
 5IJ  C28   C27  C26  110.17  3.000
 5IJ  O32   C28  N31  121.06  3.000
 5IJ  O32   C28  C27  120.59  3.000
 5IJ  N31   C28  C27  118.33  3.000
 5IJ  H28   C36  H27  108.89  3.000
 5IJ  H28   C36  H26  108.96  3.000
 5IJ  H27   C36  H26  108.95  3.000
 5IJ  H28   C36  O34  111.43  3.000
 5IJ  H27   C36  O34  111.54  3.000
 5IJ  H26   C36  O34  107.01  3.000
 5IJ  H31   C37  H30  108.00  3.000
 5IJ  H31   C37  H29  108.47  3.000
 5IJ  H30   C37  H29  108.60  3.000
 5IJ  H31   C37  O15  112.32  3.000
 5IJ  H30   C37  O15  111.78  3.000
 5IJ  H29   C37  O15  107.57  3.000
 5IJ  H34   C38  H33  107.68  3.000
 5IJ  H34   C38  H32  107.88  3.000
 5IJ  H33   C38  H32  107.23  3.000
 5IJ  H34   C38  C25  110.93  3.000
 5IJ  H33   C38  C25  110.62  3.000
 5IJ  H32   C38  C25  112.30  3.000
 5IJ  H37   C40  H36  107.19  3.000
 5IJ  H37   C40  H35  109.20  3.000
 5IJ  H36   C40  H35  109.29  3.000
 5IJ  H37   C40  C39  110.18  3.000
 5IJ  H36   C40  C39  110.37  3.000
 5IJ  H35   C40  C39  110.54  3.000
 5IJ  H38   N16  C17  114.96  3.000
 5IJ  H38   N16  C14  116.70  3.000
 5IJ  C17   N16  C14  127.86  3.000
 5IJ  C35   N31  C28  118.54  3.000
 5IJ  C28   N31  C5   123.55  3.000
 5IJ  C35   N31  C5   117.80  3.000
 5IJ  C37   O15  C13  113.56  3.000
 5IJ  C19   O18  C17  120.69  3.000
 5IJ  C25   O29  C23   62.36  3.000
 5IJ  C39   O30  C26  120.09  3.000
 5IJ  C36   O34  C1   114.46  3.000
 5IJ  H39   O42  C14  109.91  3.000
 5IJ  H25   C35  H24  108.34  3.000
 5IJ  H25   C35  H23  108.42  3.000
 5IJ  H24   C35  H23  108.81  3.000
 5IJ  H25   C35  N31  108.93  3.000
 5IJ  H24   C35  N31  111.18  3.000
 5IJ  H23   C35  N31  111.08  3.000
 5IJ  O41   C39  O30  123.93  3.000
 5IJ  O41   C39  C40  125.30  3.000
 5IJ  O30   C39  C40  110.77  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
 5IJ  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 5IJ  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 5IJ  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 5IJ  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 5IJ  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 5IJ  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 5IJ  CONST_07  C27   C28  N31  C5      0.00   0.0  0
 5IJ  CONST_10  CL33  C6   C5   C4    180.00   0.0  0
 5IJ  CONST_11  O34   C1   C6   C5    180.00   0.0  0
 5IJ  CONST_12  O34   C1   C2   C3    180.00   0.0  0
 5IJ  CONST_13  CL33  C6   C1   C2    180.00   0.0  0
 5IJ  CONST_14  CL33  C6   C5   N31     0.00   0.0  0
 5IJ  CONST_15  O32   C28  N31  C5    180.00   0.0  0
 5IJ  CONST_16  C35   N31  C28  C27   180.00   0.0  0
 5IJ  CONST_19  H12   C2   C3   C4    180.00   0.0  0
 5IJ  CONST_20  H12   C2   C1   C6    180.00   0.0  0
 5IJ  CONST_21  H1    C4   C5   C6    180.00   0.0  0
 5IJ  CONST_22  H12   C2   C3   C7      0.00   0.0  0
 5IJ  CONST_23  H1    C4   C3   C7      0.00   0.0  0
 5IJ  CONST_24  H1    C4   C3   C2    180.00   0.0  0
 5IJ  CONST_25  H1    C4   C5   N31     0.00   0.0  0
 5IJ  CONST_26  O32   C28  N31  C35     0.00   0.0  0
 5IJ  Var_01    C7    C8   C10  C11   179.73   0.0  0
 5IJ  Var_02    C13   C12  C11  C10   176.99   0.0  0
 5IJ  Var_03    C8    C7   C3   C4     75.24  30.0  1
 5IJ  Var_04    O18   C17  N16  C14    -9.23  30.0  1
 5IJ  Var_05    C12   C11  C10  C8   -176.10  30.0  1
 5IJ  Var_06    C2    C3   C7   C8   -102.81  30.0  1
 5IJ  Var_07    C3    C7   C8   C10  -116.53  30.0  1
 5IJ  Var_08    N16   C17  O18  C19    -9.29  30.0  1
 5IJ  Var_09    C26   C25  C23  C22  -155.88  30.0  1
 5IJ  Var_10    O29   C25  C23  C22   102.39  30.0  1
 5IJ  Var_11    C26   C25  O29  C23  -107.60  30.0  3
 5IJ  Var_12    N31   C28  C27  C26   130.07  30.0  1
 5IJ  Var_13    C9    C8   C10  C11     0.23   0.0  0
 5IJ  Var_14    O21   C17  N16  C14   170.73  30.0  1
 5IJ  Var_15    C3    C7   C8   C9     63.03  30.0  1
 5IJ  Var_16    O21   C17  O18  C19   170.74  30.0  1
 5IJ  Var_17    C38   C25  C23  C22    -0.47  30.0  1
 5IJ  Var_18    C38   C25  O29  C23   114.82  30.0  3
 5IJ  Var_19    O32   C28  C27  C26   -51.33  30.0  1
 5IJ  Var_20    H8    C10  C8   C7      0.16   0.0  0
 5IJ  Var_21    H9    C12  C11  C10    -1.53   0.0  0
 5IJ  Var_22    H2    C11  C12  C13    -1.72   0.0  0
 5IJ  Var_23    H3    C7   C3   C4    -46.76  30.0  1
 5IJ  Var_24    H4    C7   C3   C4   -163.92  30.0  1
 5IJ  Var_25    H2    C11  C10  C8      2.61  30.0  1
 5IJ  Var_26    H3    C7   C8   C10     5.33  30.0  1
 5IJ  Var_27    H4    C7   C8   C10   122.64  30.0  1
 5IJ  Var_28    H8    C10  C11  C12     3.49  30.0  1
 5IJ  Var_29    H3    C7   C3   C2    135.18  30.0  1
 5IJ  Var_30    H4    C7   C3   C2     18.03  30.0  1
 5IJ  Var_31    H16   C23  O29  C25   107.71  30.0  3
 5IJ  Var_32    H16   C23  C25  C26    -1.05  30.0  1
 5IJ  Var_33    H21   C27  C28  N31     5.19  30.0  1
 5IJ  Var_34    H22   C27  C28  N31  -112.12  30.0  1
 5IJ  Var_35    H38   N16  C17  O18   179.04  30.0  1
 5IJ  Var_36    C36   O34  C1   C6     95.51  30.0  2
 5IJ  Var_37    C36   O34  C1   C2    -85.97  30.0  2
 5IJ  Var_38    H8    C10  C8   C9   -179.35   0.0  0
 5IJ  Var_39    H23   C35  N31  C5    129.80  30.0  3
 5IJ  Var_40    H24   C35  N31  C5   -108.86  30.0  3
 5IJ  Var_41    H25   C35  N31  C5     10.45  30.0  3
 5IJ  Var_42    H5    C9   C8   C7     52.52  30.0  3
 5IJ  Var_43    H6    C9   C8   C7    173.96  30.0  3
 5IJ  Var_44    H7    C9   C8   C7    -65.00  30.0  3
 5IJ  Var_45    H3    C7   C8   C9   -175.12  30.0  1
 5IJ  Var_46    H4    C7   C8   C9    -57.81  30.0  1
 5IJ  Var_47    H5    C9   C8   C10  -127.95  30.0  3
 5IJ  Var_48    H6    C9   C8   C10    -6.51  30.0  3
 5IJ  Var_49    H7    C9   C8   C10   114.53  30.0  3
 5IJ  Var_50    H32   C38  C25  C23    16.83  30.0  3
 5IJ  Var_51    H33   C38  C25  C23   136.59  30.0  3
 5IJ  Var_52    H34   C38  C25  C23  -103.98  30.0  3
 5IJ  Var_53    H32   C38  C25  C26   172.17  30.0  3
 5IJ  Var_54    H33   C38  C25  C26   -68.07  30.0  3
 5IJ  Var_55    H34   C38  C25  C26    51.36  30.0  3
 5IJ  Var_56    H23   C35  N31  C28   -53.70  30.0  3
 5IJ  Var_57    H24   C35  N31  C28    67.63  30.0  3
 5IJ  Var_58    H25   C35  N31  C28  -173.05  30.0  3
 5IJ  Var_59    H16   C23  C25  C38   154.36  30.0  1
 5IJ  Var_60    H38   N16  C17  O21    -1.00  30.0  1
 5IJ  Var_61    H32   C38  C25  O29   -51.84  30.0  3
 5IJ  Var_62    H33   C38  C25  O29    67.92  30.0  3
 5IJ  Var_63    H34   C38  C25  O29  -172.65  30.0  3
 5IJ  Var_64    H21   C27  C28  O32  -176.22  30.0  1
 5IJ  Var_65    H22   C27  C28  O32    66.47  30.0  1
 5IJ  Var_66    H9    C12  C11  H2    179.76   0.0  0
 5IJ  Var_67    C40   C39  O30  C26  -177.42  30.0  3
 5IJ  Var_68    O41   C39  O30  C26     2.39  30.0  3
 5IJ  Var_69    H29   C37  O15  C13  -175.77  30.0  3
 5IJ  Var_70    H30   C37  O15  C13   -56.65  30.0  3
 5IJ  Var_71    H31   C37  O15  C13    64.94  30.0  3
 5IJ  Var_72    H26   C36  O34  C1   -179.52  30.0  3
 5IJ  Var_73    H27   C36  O34  C1    -60.45  30.0  3
 5IJ  Var_74    H28   C36  O34  C1     61.47  30.0  3
 5IJ  Var_75    H35   C40  C39  O30  -177.09  30.0  3
 5IJ  Var_76    H36   C40  C39  O30   -56.06  30.0  3
 5IJ  Var_77    H37   C40  C39  O30    62.12  30.0  3
 5IJ  Var_78    H35   C40  C39  O41     3.10  30.0  3
 5IJ  Var_79    H36   C40  C39  O41   124.12  30.0  3
 5IJ  Var_80    H37   C40  C39  O41  -117.69  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
 5IJ  chir_01  C14  C13  N16  C20  positiv
 5IJ  chir_02  C13  O15  C12  C14  positiv
 5IJ  chir_03  C19  O18  C20  C22  negativ
 5IJ  chir_04  C22  C19  C23  C24  positiv
 5IJ  chir_07  C26  O30  C25  C27  positiv
 5IJ  chir_08  C23  C25  C22  O29  both
 5IJ  chir_09  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
 5IJ  plan-1  C40   0.020
 5IJ  plan-1  O30   0.020
 5IJ  plan-1  O41   0.020
 5IJ  plan-1  C39   0.020
 5IJ  plan-2  C5    0.020
 5IJ  plan-2  C27   0.020
 5IJ  plan-2  C28   0.020
 5IJ  plan-2  N31   0.020
 5IJ  plan-2  O32   0.020
 5IJ  plan-2  C35   0.020
 5IJ  plan-3  C4    0.020
 5IJ  plan-3  C5    0.020
 5IJ  plan-3  C6    0.020
 5IJ  plan-3  C7    0.020
 5IJ  plan-3  C3    0.020
 5IJ  plan-3  C1    0.020
 5IJ  plan-3  C2    0.020
 5IJ  plan-3  N31   0.020
 5IJ  plan-3  O34   0.020
 5IJ  plan-3  CL33  0.020
 5IJ  plan-3  H1    0.020
 5IJ  plan-3  H12   0.020
 5IJ  plan-4  C14   0.020
 5IJ  plan-4  C17   0.020
 5IJ  plan-4  N16   0.020
 5IJ  plan-4  H38   0.020
 5IJ  plan-5  C17   0.020
 5IJ  plan-5  N16   0.020
 5IJ  plan-5  O18   0.020
 5IJ  plan-5  O21   0.020
 5IJ  plan-6  C11   0.020
 5IJ  plan-6  C10   0.020
 5IJ  plan-6  C12   0.020
 5IJ  plan-6  C13   0.020
 5IJ  plan-6  H2    0.020
 5IJ  plan-6  H9    0.020
 5IJ  plan-7  C11   0.020
 5IJ  plan-7  C7    0.020
 5IJ  plan-7  C8    0.020
 5IJ  plan-7  C9    0.020
 5IJ  plan-7  C10   0.020
 5IJ  plan-7  H8    0.020

