# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 07:32:02 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione
#   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](O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=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
 5IS  5IS  "(1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-6-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18,21-hexaene-8,23-dione"  ligand  73  38  .  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_5IS
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
 5IS  C4    C   CR16  0  -0.320  25.6800  -25.4295  -45.8013
 5IS  C14   C   CR6   0   0.264  31.1768  -20.2999  -46.4531
 5IS  C5    C   CR6   0   0.334  25.3197  -25.8756  -44.5407
 5IS  C6    C   CR6   0  -0.193  25.6075  -27.1878  -44.1721
 5IS  C11   C   C1    0  -0.232  29.5023  -23.0364  -47.9184
 5IS  C7    C   CH2   0  -0.602  26.7541  -25.7333  -48.0451
 5IS  C8    C   C     0   0.119  28.1273  -25.1088  -47.9778
 5IS  C9    C   CH3   0  -0.724  29.2588  -26.0836  -47.8894
 5IS  C10   C   C1    0  -0.294  28.2544  -23.7721  -47.9795
 5IS  C12   C   C1    0  -0.272  29.5899  -21.7053  -47.8302
 5IS  C13   C   CH1   0  -0.082  30.9181  -21.0046  -47.7755
 5IS  C3    C   CR6   0   0.154  26.3289  -26.2681  -46.7008
 5IS  C1    C   CR6   0   0.435  26.2627  -28.0406  -45.0551
 5IS  C17   C   CR6   0   0.596  32.3122  -18.6936  -45.2521
 5IS  C19   C   CR16  0   0.078  30.6833  -19.9797  -44.0716
 5IS  C2    C   CR16  0  -0.389  26.6049  -27.5749  -46.3189
 5IS  C20   C   C     0  -0.553  30.7519  -20.9875  -45.1978
 5IS  C22   C   CH1   0  -0.364  30.5654  -20.6209  -42.6915
 5IS  C23   C   CH1   0   0.012  29.1730  -21.1926  -42.5702
 5IS  C24   C   CH3   0  -0.655  30.7890  -19.6254  -41.5542
 5IS  C25   C   CT    0   0.254  28.7539  -22.5642  -42.8727
 5IS  C26   C   CH1   0   0.007  27.2925  -22.7281  -43.2566
 5IS  C27   C   CH2   0  -0.616  26.7293  -24.0763  -42.8017
 5IS  C28   C   C     0   0.523  25.2171  -24.1015  -42.8682
 5IS  C36   C   CH3   0  -0.411  25.6669  -30.2994  -45.1080
 5IS  C38   C   CH3   0  -0.729  29.6960  -23.6334  -43.3579
 5IS  N16   N   N     0  -0.448  31.8368  -19.2089  -46.4606
 5IS  N31   N   NT    0  -0.526  24.6165  -25.0297  -43.6529
 5IS  O15   O   O2    0  -0.462  31.1948  -20.1933  -48.8786
 5IS  O18   O   O     0  -0.452  31.8606  -19.1659  -44.0917
 5IS  O21   O   O     0  -0.427  33.1653  -17.8469  -45.2416
 5IS  O29   O   O2    0  -0.490  28.9335  -22.1291  -41.5312
 5IS  O30   O   OH1   0  -0.660  27.2263  -22.5650  -44.6554
 5IS  O32   O   O     0  -0.478  24.5540  -23.3164  -42.2084
 5IS  O34   O   O2    0  -0.480  26.5790  -29.2983  -44.6690
 5IS  CL33  CL  CL    0  -0.079  25.1741  -27.7504  -42.6043
 5IS  H1    H   HCR6  0   0.263  25.4437  -24.4112  -46.0830
 5IS  H2    H   H     0   0.255  30.4268  -23.6050  -47.9437
 5IS  H3    H   HCH2  0   0.273  26.0269  -24.9948  -48.3859
 5IS  H4    H   HCH2  0   0.270  26.7601  -26.5462  -48.7764
 5IS  H5    H   HCH3  0   0.245  29.2246  -26.7764  -48.7332
 5IS  H6    H   HCH3  0   0.252  30.2422  -25.6210  -47.8758
 5IS  H7    H   HCH3  0   0.250  29.1722  -26.6933  -46.9868
 5IS  H8    H   H     0   0.240  27.3505  -23.1716  -48.0361
 5IS  H9    H   H     0   0.272  28.6869  -21.1015  -47.7912
 5IS  H10   H   HCH1  0   0.298  31.6905  -21.7888  -47.7867
 5IS  H11   H   HCR6  0   0.260  29.8239  -19.3162  -44.2354
 5IS  H12   H   HCR6  0   0.275  27.1044  -28.2496  -47.0050
 5IS  H13   H   H     0   0.301  29.7808  -21.4610  -45.3385
 5IS  H14   H   H     0   0.303  31.4652  -21.7907  -44.9772
 5IS  H15   H   HCH1  0   0.262  31.3102  -21.4186  -42.6092
 5IS  H16   H   HCH1  0   0.249  28.4013  -20.4224  -42.6560
 5IS  H17   H   HCH3  0   0.241  30.6226  -20.1138  -40.5942
 5IS  H18   H   HCH3  0   0.246  31.8048  -19.2355  -41.5488
 5IS  H19   H   HCH3  0   0.226  30.1008  -18.7800  -41.6219
 5IS  H20   H   HCH1  0   0.236  26.7310  -21.9368  -42.7441
 5IS  H21   H   HCH2  0   0.276  27.1954  -24.8867  -43.3599
 5IS  H22   H   HCH2  0   0.286  26.9870  -24.2220  -41.7483
 5IS  H23   H   HCH3  0   0.251  22.7781  -25.1704  -42.6347
 5IS  H24   H   HCH3  0   0.250  22.7110  -24.2625  -44.1543
 5IS  H25   H   HCH3  0   0.254  22.8648  -26.0213  -44.1775
 5IS  H26   H   HCH3  0   0.245  26.0315  -31.2508  -44.7276
 5IS  H27   H   HCH3  0   0.226  24.6611  -30.1236  -44.7185
 5IS  H28   H   HCH3  0   0.228  25.6205  -30.3488  -46.1986
 5IS  H29   H   HCH3  0   0.241  30.6759  -18.5348  -49.9081
 5IS  H30   H   HCH3  0   0.215  29.3231  -19.6341  -49.6158
 5IS  H31   H   HCH3  0   0.215  29.9419  -18.6143  -48.3035
 5IS  H32   H   HCH3  0   0.253  30.7367  -23.3971  -43.1447
 5IS  H33   H   HCH3  0   0.258  29.4742  -24.5863  -42.8750
 5IS  H34   H   HCH3  0   0.245  29.5982  -23.7793  -44.4336
 5IS  H35   H   HOH1  0   0.462  26.3279  -22.3329  -44.9094
 5IS  C35   C   CH3   0  -0.538  23.1625  -25.1184  -43.6516
 5IS  C37   C   CH3   0  -0.418  30.2294  -19.2066  -49.1767

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
 5IS  O15  C37   single    1.412  0.020  1.412
 5IS  O15  C13   single    1.397  0.020  1.397
 5IS  C12  C13   single    1.503  0.020  1.503
 5IS  C12  C11   double    1.337  0.020  1.337
 5IS  C13  C14   single    1.521  0.020  1.521
 5IS  C10  C11   single    1.450  0.020  1.450
 5IS  C10  C8    double    1.343  0.020  1.343
 5IS  C7   C8    single    1.510  0.020  1.510
 5IS  C7   C3    single    1.508  0.020  1.508
 5IS  C8   C9    single    1.496  0.020  1.496
 5IS  C14  N16   double    1.275  0.020  1.275
 5IS  C14  C20   single    1.493  0.020  1.493
 5IS  N16  C17   single    1.397  0.020  1.397
 5IS  C3   C2    single    1.389  0.020  1.389
 5IS  C3   C4    aromatic  1.390  0.020  1.390
 5IS  C2   C1    aromatic  1.390  0.020  1.390
 5IS  C4   C5    aromatic  1.385  0.020  1.385
 5IS  C20  C19   single    1.513  0.020  1.513
 5IS  C17  O21   double    1.202  0.020  1.202
 5IS  C17  O18   single    1.332  0.020  1.332
 5IS  C36  O34   single    1.424  0.020  1.424
 5IS  C1   O34   single    1.353  0.020  1.353
 5IS  C1   C6    aromatic  1.392  0.020  1.392
 5IS  O30  C26   single    1.410  0.020  1.410
 5IS  C5   C6    single    1.393  0.020  1.393
 5IS  C5   N31   single    1.414  0.020  1.414
 5IS  C35  N31   single    1.457  0.020  1.457
 5IS  C19  O18   single    1.431  0.020  1.431
 5IS  C19  C22   single    1.526  0.020  1.526
 5IS  C38  C25   single    1.505  0.020  1.505
 5IS  C6   CL33  single    1.721  0.020  1.721
 5IS  N31  C28   single    1.356  0.020  1.356
 5IS  C26  C25   single    1.520  0.020  1.520
 5IS  C26  C27   single    1.530  0.020  1.530
 5IS  C28  C27   single    1.514  0.020  1.514
 5IS  C28  O32   double    1.221  0.020  1.221
 5IS  C22  C23   single    1.510  0.020  1.510
 5IS  C22  C24   single    1.528  0.020  1.528
 5IS  C25  C23   single    1.466  0.020  1.466
 5IS  C25  O29   single    1.422  0.020  1.422
 5IS  C23  O29   single    1.419  0.020  1.419
 5IS  C4   H1    single    0.930  0.020  1.080
 5IS  C11  H2    single    0.930  0.020  1.080
 5IS  C7   H3    single    0.970  0.020  1.090
 5IS  C7   H4    single    0.970  0.020  1.090
 5IS  C9   H5    single    0.970  0.020  1.090
 5IS  C9   H6    single    0.970  0.020  1.090
 5IS  C9   H7    single    0.970  0.020  1.090
 5IS  C10  H8    single    0.930  0.020  1.080
 5IS  C12  H9    single    0.930  0.020  1.080
 5IS  C13  H10   single    0.970  0.020  1.090
 5IS  C19  H11   single    0.970  0.020  1.090
 5IS  C2   H12   single    0.930  0.020  1.080
 5IS  C20  H13   single    0.970  0.020  1.090
 5IS  C20  H14   single    0.970  0.020  1.090
 5IS  C22  H15   single    0.970  0.020  1.090
 5IS  C23  H16   single    0.970  0.020  1.090
 5IS  C24  H17   single    0.970  0.020  1.090
 5IS  C24  H18   single    0.970  0.020  1.090
 5IS  C24  H19   single    0.970  0.020  1.090
 5IS  C26  H20   single    0.970  0.020  1.090
 5IS  C27  H21   single    0.970  0.020  1.090
 5IS  C27  H22   single    0.970  0.020  1.090
 5IS  C35  H23   single    0.970  0.020  1.090
 5IS  C35  H24   single    0.970  0.020  1.090
 5IS  C35  H25   single    0.970  0.020  1.090
 5IS  C36  H26   single    0.970  0.020  1.090
 5IS  C36  H27   single    0.970  0.020  1.090
 5IS  C36  H28   single    0.970  0.020  1.090
 5IS  C37  H29   single    0.970  0.020  1.090
 5IS  C37  H30   single    0.970  0.020  1.090
 5IS  C37  H31   single    0.970  0.020  1.090
 5IS  C38  H32   single    0.970  0.020  1.090
 5IS  C38  H33   single    0.970  0.020  1.090
 5IS  C38  H34   single    0.970  0.020  1.090
 5IS  O30  H35   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
 5IS  H1    C4   C3   120.06  3.000
 5IS  H1    C4   C5   118.88  3.000
 5IS  C3    C4   C5   121.06  3.000
 5IS  N16   C14  C20  123.11  3.000
 5IS  C20   C14  C13  117.99  3.000
 5IS  N16   C14  C13  118.65  3.000
 5IS  N31   C5   C6   120.02  3.000
 5IS  N31   C5   C4   120.55  3.000
 5IS  C6    C5   C4   119.37  3.000
 5IS  CL33  C6   C1   119.75  3.000
 5IS  CL33  C6   C5   119.80  3.000
 5IS  C1    C6   C5   120.44  3.000
 5IS  H2    C11  C12  117.85  3.000
 5IS  H2    C11  C10  117.79  3.000
 5IS  C12   C11  C10  124.36  3.000
 5IS  H4    C7   H3   107.33  3.000
 5IS  H4    C7   C3   109.52  3.000
 5IS  H3    C7   C3   109.31  3.000
 5IS  H4    C7   C8   109.40  3.000
 5IS  H3    C7   C8   109.89  3.000
 5IS  C3    C7   C8   111.31  3.000
 5IS  C10   C8   C9   125.25  3.000
 5IS  C9    C8   C7   114.90  3.000
 5IS  C10   C8   C7   119.85  3.000
 5IS  H7    C9   H6   107.39  3.000
 5IS  H7    C9   H5   106.36  3.000
 5IS  H6    C9   H5   107.93  3.000
 5IS  H7    C9   C8   110.64  3.000
 5IS  H6    C9   C8   114.06  3.000
 5IS  H5    C9   C8   110.11  3.000
 5IS  H8    C10  C8   118.13  3.000
 5IS  H8    C10  C11  115.96  3.000
 5IS  C8    C10  C11  125.91  3.000
 5IS  H9    C12  C13  118.29  3.000
 5IS  H9    C12  C11  120.07  3.000
 5IS  C13   C12  C11  121.64  3.000
 5IS  H10   C13  O15  105.47  3.000
 5IS  H10   C13  C12  106.72  3.000
 5IS  O15   C13  C12  114.65  3.000
 5IS  H10   C13  C14  102.68  3.000
 5IS  C12   C13  C14  113.46  3.000
 5IS  O15   C13  C14  112.57  3.000
 5IS  C2    C3   C7   121.51  3.000
 5IS  C2    C3   C4   118.83  3.000
 5IS  C7    C3   C4   119.63  3.000
 5IS  O34   C1   C2   120.89  3.000
 5IS  O34   C1   C6   119.91  3.000
 5IS  C2    C1   C6   119.18  3.000
 5IS  O21   C17  O18  118.87  3.000
 5IS  O18   C17  N16  120.50  3.000
 5IS  O21   C17  N16  120.59  3.000
 5IS  H11   C19  O18  107.35  3.000
 5IS  H11   C19  C22  109.17  3.000
 5IS  O18   C19  C22  108.37  3.000
 5IS  H11   C19  C20  109.08  3.000
 5IS  C22   C19  C20  113.37  3.000
 5IS  O18   C19  C20  109.33  3.000
 5IS  H12   C2   C1   118.71  3.000
 5IS  H12   C2   C3   120.20  3.000
 5IS  C1    C2   C3   121.09  3.000
 5IS  H14   C20  H13  106.71  3.000
 5IS  H14   C20  C19  111.57  3.000
 5IS  H13   C20  C19  110.20  3.000
 5IS  H14   C20  C14  108.74  3.000
 5IS  H13   C20  C14  110.20  3.000
 5IS  C19   C20  C14  109.39  3.000
 5IS  H15   C22  C24  108.62  3.000
 5IS  H15   C22  C23  110.22  3.000
 5IS  C24   C22  C23  108.77  3.000
 5IS  H15   C22  C19  108.76  3.000
 5IS  C24   C22  C19  112.83  3.000
 5IS  C23   C22  C19  107.63  3.000
 5IS  H16   C23  O29  113.77  3.000
 5IS  H16   C23  C25  116.17  3.000
 5IS  O29   C23  C25   59.02  3.000
 5IS  H16   C23  C22  112.19  3.000
 5IS  O29   C23  C22  117.66  3.000
 5IS  C25   C23  C22  126.97  3.000
 5IS  H19   C24  H18  108.13  3.000
 5IS  H19   C24  H17  107.78  3.000
 5IS  H18   C24  H17  107.38  3.000
 5IS  H19   C24  C22  111.46  3.000
 5IS  H18   C24  C22  111.95  3.000
 5IS  H17   C24  C22  109.96  3.000
 5IS  O29   C25  C38  116.26  3.000
 5IS  O29   C25  C26  113.13  3.000
 5IS  C38   C25  C26  116.34  3.000
 5IS  O29   C25  C23   58.85  3.000
 5IS  C26   C25  C23  115.34  3.000
 5IS  C38   C25  C23  123.52  3.000
 5IS  H20   C26  O30  110.85  3.000
 5IS  H20   C26  C27  107.95  3.000
 5IS  O30   C26  C27  112.31  3.000
 5IS  H20   C26  C25  107.23  3.000
 5IS  C27   C26  C25  111.95  3.000
 5IS  O30   C26  C25  106.46  3.000
 5IS  H22   C27  H21  107.07  3.000
 5IS  H22   C27  C28  105.98  3.000
 5IS  H21   C27  C28  113.12  3.000
 5IS  H22   C27  C26  108.47  3.000
 5IS  H21   C27  C26  110.23  3.000
 5IS  C28   C27  C26  111.67  3.000
 5IS  O32   C28  N31  120.82  3.000
 5IS  O32   C28  C27  120.53  3.000
 5IS  N31   C28  C27  118.64  3.000
 5IS  H28   C36  H27  108.90  3.000
 5IS  H28   C36  H26  108.89  3.000
 5IS  H27   C36  H26  108.94  3.000
 5IS  H28   C36  O34  111.52  3.000
 5IS  H27   C36  O34  111.51  3.000
 5IS  H26   C36  O34  107.01  3.000
 5IS  H34   C38  H33  107.56  3.000
 5IS  H34   C38  H32  107.95  3.000
 5IS  H33   C38  H32  107.30  3.000
 5IS  H34   C38  C25  110.92  3.000
 5IS  H33   C38  C25  110.51  3.000
 5IS  H32   C38  C25  112.40  3.000
 5IS  C17   N16  C14  119.12  3.000
 5IS  C35   N31  C28  118.90  3.000
 5IS  C28   N31  C5   123.56  3.000
 5IS  C35   N31  C5   117.43  3.000
 5IS  C37   O15  C13  115.91  3.000
 5IS  C19   O18  C17  119.52  3.000
 5IS  C25   O29  C23   62.12  3.000
 5IS  H35   O30  C26  109.50  3.000
 5IS  C36   O34  C1   114.57  3.000
 5IS  H25   C35  H24  108.40  3.000
 5IS  H25   C35  H23  108.41  3.000
 5IS  H24   C35  H23  108.78  3.000
 5IS  H25   C35  N31  108.88  3.000
 5IS  H24   C35  N31  111.41  3.000
 5IS  H23   C35  N31  110.88  3.000
 5IS  H31   C37  H30  108.32  3.000
 5IS  H31   C37  H29  108.05  3.000
 5IS  H30   C37  H29  108.13  3.000
 5IS  H31   C37  O15  112.93  3.000
 5IS  H30   C37  O15  112.21  3.000
 5IS  H29   C37  O15  107.00  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
 5IS  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 5IS  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 5IS  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 5IS  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 5IS  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 5IS  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 5IS  CONST_07  C27   C28  N31  C5      0.00   0.0  0
 5IS  CONST_10  CL33  C6   C5   C4    180.00   0.0  0
 5IS  CONST_11  O34   C1   C6   C5    180.00   0.0  0
 5IS  CONST_12  O34   C1   C2   C3    180.00   0.0  0
 5IS  CONST_13  CL33  C6   C1   C2    180.00   0.0  0
 5IS  CONST_14  CL33  C6   C5   N31     0.00   0.0  0
 5IS  CONST_15  O32   C28  N31  C5    180.00   0.0  0
 5IS  CONST_16  C35   N31  C28  C27   180.00   0.0  0
 5IS  CONST_19  H12   C2   C3   C4    180.00   0.0  0
 5IS  CONST_20  H12   C2   C1   C6    180.00   0.0  0
 5IS  CONST_21  H1    C4   C5   C6    180.00   0.0  0
 5IS  CONST_22  H12   C2   C3   C7      0.00   0.0  0
 5IS  CONST_23  H1    C4   C3   C7      0.00   0.0  0
 5IS  CONST_24  H1    C4   C3   C2    180.00   0.0  0
 5IS  CONST_25  H1    C4   C5   N31     0.00   0.0  0
 5IS  CONST_26  O32   C28  N31  C35     0.00   0.0  0
 5IS  Var_01    C7    C8   C10  C11   179.95   0.0  0
 5IS  Var_02    C13   C12  C11  C10  -179.78   0.0  0
 5IS  Var_03    C8    C7   C3   C4     87.63  30.0  1
 5IS  Var_04    O18   C17  N16  C14   -13.80  30.0  1
 5IS  Var_05    C12   C11  C10  C8   -175.23  30.0  1
 5IS  Var_06    C2    C3   C7   C8    -90.44  30.0  1
 5IS  Var_07    C3    C7   C8   C10  -104.33  30.0  1
 5IS  Var_08    C17   N16  C14  C13  -167.24  30.0  2
 5IS  Var_09    C19   C20  C14  C13  -162.09  30.0  1
 5IS  Var_10    C20   C14  N16  C17     6.94  30.0  2
 5IS  Var_11    N16   C14  C20  C19    23.69  30.0  1
 5IS  Var_12    N16   C17  O18  C19   -13.99  30.0  1
 5IS  Var_13    C26   C25  C23  C22  -154.14  30.0  1
 5IS  Var_14    O29   C25  C23  C22   103.05  30.0  1
 5IS  Var_15    C26   C25  O29  C23  -106.60  30.0  3
 5IS  Var_16    N31   C28  C27  C26   120.76  30.0  1
 5IS  Var_17    C9    C8   C10  C11     1.06   0.0  0
 5IS  Var_18    O21   C17  N16  C14   163.85  30.0  1
 5IS  Var_19    C3    C7   C8   C9     74.66  30.0  1
 5IS  Var_20    O21   C17  O18  C19   168.32  30.0  1
 5IS  Var_21    C38   C25  C23  C22     0.36  30.0  1
 5IS  Var_22    C38   C25  O29  C23   114.92  30.0  3
 5IS  Var_23    O32   C28  C27  C26   -60.56  30.0  1
 5IS  Var_24    H8    C10  C8   C7     -0.36   0.0  0
 5IS  Var_25    H9    C12  C11  C10     0.53   0.0  0
 5IS  Var_26    H2    C11  C12  C13     0.37   0.0  0
 5IS  Var_27    H3    C7   C3   C4    -33.94  30.0  1
 5IS  Var_28    H4    C7   C3   C4   -151.26  30.0  1
 5IS  Var_29    H2    C11  C10  C8      4.62  30.0  1
 5IS  Var_30    H3    C7   C8   C10    16.90  30.0  1
 5IS  Var_31    H4    C7   C8   C10   134.49  30.0  1
 5IS  Var_32    H8    C10  C11  C12     5.08  30.0  1
 5IS  Var_33    H13   C20  C14  C13   -40.79  30.0  1
 5IS  Var_34    H14   C20  C14  C13    75.84  30.0  1
 5IS  Var_35    H3    C7   C3   C2    147.99  30.0  1
 5IS  Var_36    H4    C7   C3   C2     30.66  30.0  1
 5IS  Var_37    H16   C23  O29  C25   107.32  30.0  3
 5IS  Var_38    H16   C23  C25  C26    -0.42  30.0  1
 5IS  Var_39    H13   C20  C14  N16   144.98  30.0  1
 5IS  Var_40    H14   C20  C14  N16   -98.39  30.0  1
 5IS  Var_41    H21   C27  C28  N31    -4.28  30.0  1
 5IS  Var_42    H22   C27  C28  N31  -121.30  30.0  1
 5IS  Var_43    C36   O34  C1   C6     98.58  30.0  2
 5IS  Var_44    C36   O34  C1   C2    -82.60  30.0  2
 5IS  Var_45    H8    C10  C8   C9   -179.25   0.0  0
 5IS  Var_46    H23   C35  N31  C5    133.39  30.0  3
 5IS  Var_47    H24   C35  N31  C5   -105.30  30.0  3
 5IS  Var_48    H25   C35  N31  C5     14.21  30.0  3
 5IS  Var_49    H5    C9   C8   C7     56.52  30.0  3
 5IS  Var_50    H6    C9   C8   C7    178.03  30.0  3
 5IS  Var_51    H7    C9   C8   C7    -60.78  30.0  3
 5IS  Var_52    H3    C7   C8   C9   -164.11  30.0  1
 5IS  Var_53    H4    C7   C8   C9    -46.51  30.0  1
 5IS  Var_54    H5    C9   C8   C10  -124.55  30.0  3
 5IS  Var_55    H6    C9   C8   C10    -3.04  30.0  3
 5IS  Var_56    H7    C9   C8   C10   118.16  30.0  3
 5IS  Var_57    H32   C38  C25  C23    19.30  30.0  3
 5IS  Var_58    H33   C38  C25  C23   139.14  30.0  3
 5IS  Var_59    H34   C38  C25  C23  -101.66  30.0  3
 5IS  Var_60    H32   C38  C25  C26   173.56  30.0  3
 5IS  Var_61    H33   C38  C25  C26   -66.60  30.0  3
 5IS  Var_62    H34   C38  C25  C26    52.60  30.0  3
 5IS  Var_63    H23   C35  N31  C28   -50.18  30.0  3
 5IS  Var_64    H24   C35  N31  C28    71.13  30.0  3
 5IS  Var_65    H25   C35  N31  C28  -169.36  30.0  3
 5IS  Var_66    H16   C23  C25  C38   154.08  30.0  1
 5IS  Var_67    H32   C38  C25  O29   -49.29  30.0  3
 5IS  Var_68    H33   C38  C25  O29    70.55  30.0  3
 5IS  Var_69    H34   C38  C25  O29  -170.25  30.0  3
 5IS  Var_70    H21   C27  C28  O32   174.39  30.0  1
 5IS  Var_71    H22   C27  C28  O32    57.37  30.0  1
 5IS  Var_72    H9    C12  C11  H2   -179.32   0.0  0
 5IS  Var_73    H29   C37  O15  C13   168.25  30.0  3
 5IS  Var_74    H30   C37  O15  C13   -73.30  30.0  3
 5IS  Var_75    H31   C37  O15  C13    49.48  30.0  3
 5IS  Var_76    H26   C36  O34  C1   -179.64  30.0  3
 5IS  Var_77    H27   C36  O34  C1    -60.60  30.0  3
 5IS  Var_78    H28   C36  O34  C1     61.38  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
 5IS  chir_01  C13  O15  C12  C14  positiv
 5IS  chir_02  C19  O18  C20  C22  negativ
 5IS  chir_03  C22  C19  C23  C24  positiv
 5IS  chir_06  C26  O30  C25  C27  positiv
 5IS  chir_07  C23  C22  C25  O29  both
 5IS  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
 5IS  plan-1  C5    0.020
 5IS  plan-1  C27   0.020
 5IS  plan-1  C28   0.020
 5IS  plan-1  N31   0.020
 5IS  plan-1  O32   0.020
 5IS  plan-1  C35   0.020
 5IS  plan-2  C4    0.020
 5IS  plan-2  C5    0.020
 5IS  plan-2  C6    0.020
 5IS  plan-2  C7    0.020
 5IS  plan-2  C3    0.020
 5IS  plan-2  C1    0.020
 5IS  plan-2  C2    0.020
 5IS  plan-2  N31   0.020
 5IS  plan-2  O34   0.020
 5IS  plan-2  CL33  0.020
 5IS  plan-2  H1    0.020
 5IS  plan-2  H12   0.020
 5IS  plan-3  C17   0.020
 5IS  plan-3  N16   0.020
 5IS  plan-3  O18   0.020
 5IS  plan-3  O21   0.020
 5IS  plan-4  C11   0.020
 5IS  plan-4  C10   0.020
 5IS  plan-4  C12   0.020
 5IS  plan-4  C13   0.020
 5IS  plan-4  H2    0.020
 5IS  plan-4  H9    0.020
 5IS  plan-5  C11   0.020
 5IS  plan-5  C7    0.020
 5IS  plan-5  C8    0.020
 5IS  plan-5  C9    0.020
 5IS  plan-5  C10   0.020
 5IS  plan-5  H8    0.020

