# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 00:37:38 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(nn1)[C@@H](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
#
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
 1IX  1IX  "(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol"  ligand  55  34  .  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_1IX
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
 1IX  C10  C   CR6   0   0.135  151.7704  172.3787  216.0722
 1IX  C11  C   CR6   0  -0.093  150.8106  173.3467  216.3544
 1IX  C12  C   CR16  0  -0.355  151.1452  174.6770  216.5465
 1IX  C13  C   CR6   0   0.532  152.4708  175.0429  216.4411
 1IX  C15  C   CR16  0  -0.338  153.0895  172.7999  215.9700
 1IX  N17  N   N     0  -0.421  155.4403  175.1075  217.0655
 1IX  C18  C   CR16  0   0.022  156.7394  175.4367  216.9589
 1IX  N19  N   N     0  -0.433  157.5261  175.2369  215.9399
 1IX  C20  C   CR66  0   0.300  156.9773  174.6553  214.8446
 1IX  C21  C   CR66  0   0.001  155.6080  174.2960  214.8339
 1IX  C22  C   CR16  0  -0.301  155.0769  173.7513  213.6424
 1IX  C01  C   CH3   0  -0.420  147.9015  169.5779  210.8398
 1IX  C03  C   CR6   0   0.506  149.7791  170.3082  212.0771
 1IX  C06  C   CR6   0   0.223  150.8636  170.7278  214.4559
 1IX  C07  C   CR16  0  -0.230  151.6417  171.0272  213.3242
 1IX  C08  C   CR16  0  -0.282  151.0913  170.8141  212.0965
 1IX  C09  C   CH1   0  -0.068  151.4094  170.9199  215.8498
 1IX  C14  C   CR6   0  -0.174  153.4672  174.1277  216.1423
 1IX  C16  C   CR6   0   0.264  154.8850  174.5341  216.0208
 1IX  C23  C   CR16  0  -0.328  155.8662  173.5400  212.5553
 1IX  C24  C   CR6   0   0.428  157.2613  173.8589  212.5635
 1IX  C25  C   CR16  0  -0.462  157.7800  174.4370  213.7153
 1IX  C27  C   CH2   0  -0.329  159.4496  173.9207  211.4975
 1IX  C28  C   CH2   0  -0.185  160.2171  173.1298  210.4530
 1IX  C30  C   CH2   0  -0.187  158.3357  172.8206  209.1630
 1IX  C31  C   CH2   0  -0.325  157.4756  173.6121  210.1279
 1IX  F32  F   F     0  -0.290  152.7856  176.3296  216.6061
 1IX  N04  N   N     0  -0.326  149.1025  170.0393  213.1698
 1IX  N05  N   N     0  -0.266  149.6486  170.2455  214.3546
 1IX  N26  N   NT    0  -0.527  158.0399  173.5722  211.4720
 1IX  O29  O   O2    0  -0.473  159.6683  173.2698  209.1659
 1IX  O34  O   OH1   0  -0.640  152.5205  170.0725  215.9661
 1IX  CL1  CL  CL    0  -0.103  149.1417  172.9116  216.4673
 1IX  H1   H   HCR6  0   0.305  150.3898  175.4192  216.7680
 1IX  H2   H   HCR6  0   0.289  153.8572  172.0673  215.7555
 1IX  H3   H   HCR6  0   0.253  157.1743  175.9138  217.8310
 1IX  H4   H   HCR6  0   0.274  154.0264  173.5023  213.5782
 1IX  H5   H   HCH3  0   0.251  147.6605  169.4911  209.7838
 1IX  H6   H   HCH3  0   0.235  147.8383  168.5951  211.3079
 1IX  H7   H   HCH3  0   0.235  147.1857  170.2451  211.3208
 1IX  H8   H   HCR6  0   0.291  152.6472  171.4148  213.4220
 1IX  H9   H   HCR6  0   0.291  151.6235  171.0177  211.1771
 1IX  H10  H   HCH1  0   0.261  150.6171  170.6377  216.5526
 1IX  H11  H   HCR6  0   0.279  155.4087  173.1042  211.6800
 1IX  H12  H   HCR6  0   0.271  158.8100  174.7547  213.7849
 1IX  H13  H   HCH2  0   0.263  159.8779  173.6679  212.4672
 1IX  H14  H   HCH2  0   0.236  159.5909  174.9992  211.3433
 1IX  H15  H   HCH2  0   0.208  160.2371  172.0713  210.7483
 1IX  H16  H   HCH2  0   0.246  161.2469  173.4876  210.4184
 1IX  H17  H   HCH2  0   0.245  157.9450  172.9408  208.1519
 1IX  H18  H   HCH2  0   0.209  158.2871  171.7534  209.4218
 1IX  H19  H   HCH2  0   0.237  157.3882  174.6514  209.7849
 1IX  H20  H   HCH2  0   0.266  156.4800  173.1777  210.1079
 1IX  H21  H   HOH1  0   0.463  152.8090  170.0627  216.8859
 1IX  O02  O   O2    0  -0.463  149.2240  170.1001  210.8911

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
 1IX  C30  O29  single    1.406  0.020  1.406
 1IX  C30  C31  single    1.516  0.020  1.516
 1IX  O29  C28  single    1.406  0.020  1.406
 1IX  C28  C27  single    1.518  0.020  1.518
 1IX  C01  O02  single    1.423  0.020  1.423
 1IX  C31  N26  single    1.458  0.020  1.458
 1IX  O02  C03  single    1.326  0.020  1.326
 1IX  C27  N26  single    1.452  0.020  1.452
 1IX  N26  C24  single    1.371  0.020  1.371
 1IX  C03  C08  aromatic  1.406  0.020  1.406
 1IX  C03  N04  aromatic  1.313  0.020  1.313
 1IX  C24  C23  aromatic  1.431  0.020  1.431
 1IX  C24  C25  aromatic  1.389  0.020  1.389
 1IX  C08  C07  aromatic  1.362  0.020  1.362
 1IX  C23  C22  aromatic  1.360  0.020  1.360
 1IX  N04  N05  aromatic  1.321  0.020  1.321
 1IX  C25  C20  aromatic  1.403  0.020  1.403
 1IX  C22  C21  aromatic  1.414  0.020  1.414
 1IX  C07  C06  aromatic  1.406  0.020  1.406
 1IX  N05  C06  aromatic  1.311  0.020  1.311
 1IX  C06  C09  single    1.509  0.020  1.509
 1IX  C20  C21  aromatic  1.416  0.020  1.416
 1IX  C20  N19  aromatic  1.356  0.020  1.356
 1IX  C21  C16  aromatic  1.410  0.020  1.410
 1IX  N19  C18  aromatic  1.303  0.020  1.303
 1IX  C09  C10  single    1.519  0.020  1.519
 1IX  C09  O34  single    1.402  0.020  1.402
 1IX  C16  C14  single    1.480  0.020  1.480
 1IX  C16  N17  aromatic  1.315  0.020  1.315
 1IX  C15  C10  aromatic  1.388  0.020  1.388
 1IX  C15  C14  aromatic  1.391  0.020  1.391
 1IX  C10  C11  aromatic  1.392  0.020  1.392
 1IX  C14  C13  aromatic  1.386  0.020  1.386
 1IX  C11  C12  aromatic  1.385  0.020  1.385
 1IX  C11  CL1  single    1.728  0.020  1.728
 1IX  C13  F32  single    1.335  0.020  1.335
 1IX  C13  C12  aromatic  1.379  0.020  1.379
 1IX  C18  N17  aromatic  1.344  0.020  1.344
 1IX  C12  H1   single    0.930  0.020  1.080
 1IX  C15  H2   single    0.930  0.020  1.080
 1IX  C18  H3   single    0.930  0.020  1.080
 1IX  C22  H4   single    0.930  0.020  1.080
 1IX  C01  H5   single    0.970  0.020  1.090
 1IX  C01  H6   single    0.970  0.020  1.090
 1IX  C01  H7   single    0.970  0.020  1.090
 1IX  C07  H8   single    0.930  0.020  1.080
 1IX  C08  H9   single    0.930  0.020  1.080
 1IX  C09  H10  single    0.970  0.020  1.090
 1IX  C23  H11  single    0.930  0.020  1.080
 1IX  C25  H12  single    0.930  0.020  1.080
 1IX  C27  H13  single    0.970  0.020  1.090
 1IX  C27  H14  single    0.970  0.020  1.090
 1IX  C28  H15  single    0.970  0.020  1.090
 1IX  C28  H16  single    0.970  0.020  1.090
 1IX  C30  H17  single    0.970  0.020  1.090
 1IX  C30  H18  single    0.970  0.020  1.090
 1IX  C31  H19  single    0.970  0.020  1.090
 1IX  C31  H20  single    0.970  0.020  1.090
 1IX  O34  H21  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
 1IX  C09  C10  C15  120.42  3.000
 1IX  C15  C10  C11  117.33  3.000
 1IX  C09  C10  C11  122.25  3.000
 1IX  CL1  C11  C12  117.77  3.000
 1IX  CL1  C11  C10  120.26  3.000
 1IX  C12  C11  C10  121.97  3.000
 1IX  H1   C12  C13  120.32  3.000
 1IX  H1   C12  C11  121.24  3.000
 1IX  C13  C12  C11  118.44  3.000
 1IX  F32  C13  C14  119.59  3.000
 1IX  F32  C13  C12  118.22  3.000
 1IX  C14  C13  C12  122.17  3.000
 1IX  H2   C15  C14  118.54  3.000
 1IX  H2   C15  C10  118.88  3.000
 1IX  C14  C15  C10  122.57  3.000
 1IX  C16  N17  C18  116.87  3.000
 1IX  H3   C18  N19  117.00  3.000
 1IX  H3   C18  N17  115.55  3.000
 1IX  N19  C18  N17  127.44  3.000
 1IX  C20  N19  C18  116.95  3.000
 1IX  C25  C20  C21  120.53  3.000
 1IX  C21  C20  N19  120.42  3.000
 1IX  C25  C20  N19  119.04  3.000
 1IX  C16  C21  C22  125.58  3.000
 1IX  C16  C21  C20  116.53  3.000
 1IX  C22  C21  C20  117.88  3.000
 1IX  H4   C22  C23  118.72  3.000
 1IX  H4   C22  C21  120.24  3.000
 1IX  C23  C22  C21  121.03  3.000
 1IX  H7   C01  H6   108.91  3.000
 1IX  H7   C01  H5   109.40  3.000
 1IX  H6   C01  H5   109.41  3.000
 1IX  H7   C01  O02  111.70  3.000
 1IX  H6   C01  O02  111.66  3.000
 1IX  H5   C01  O02  105.69  3.000
 1IX  O02  C03  N04  119.77  3.000
 1IX  N04  C03  C08  122.88  3.000
 1IX  O02  C03  C08  117.35  3.000
 1IX  N05  C06  C09  116.96  3.000
 1IX  C09  C06  C07  121.08  3.000
 1IX  N05  C06  C07  121.94  3.000
 1IX  H8   C07  C08  120.86  3.000
 1IX  H8   C07  C06  121.19  3.000
 1IX  C08  C07  C06  117.94  3.000
 1IX  H9   C08  C07  122.53  3.000
 1IX  H9   C08  C03  121.00  3.000
 1IX  C07  C08  C03  116.47  3.000
 1IX  H10  C09  O34  111.35  3.000
 1IX  H10  C09  C06  107.34  3.000
 1IX  O34  C09  C06  106.63  3.000
 1IX  H10  C09  C10  108.97  3.000
 1IX  O34  C09  C10  112.33  3.000
 1IX  C06  C09  C10  110.08  3.000
 1IX  C16  C14  C15  120.80  3.000
 1IX  C15  C14  C13  117.51  3.000
 1IX  C16  C14  C13  121.68  3.000
 1IX  C14  C16  C21  120.93  3.000
 1IX  C14  C16  N17  117.34  3.000
 1IX  C21  C16  N17  121.73  3.000
 1IX  H11  C23  C24  120.51  3.000
 1IX  H11  C23  C22  117.70  3.000
 1IX  C24  C23  C22  121.78  3.000
 1IX  N26  C24  C25  122.34  3.000
 1IX  C25  C24  C23  117.48  3.000
 1IX  N26  C24  C23  120.16  3.000
 1IX  H12  C25  C24  122.13  3.000
 1IX  H12  C25  C20  116.62  3.000
 1IX  C24  C25  C20  121.24  3.000
 1IX  H14  C27  H13  107.59  3.000
 1IX  H14  C27  N26  110.97  3.000
 1IX  H13  C27  N26  109.96  3.000
 1IX  H14  C27  C28  110.47  3.000
 1IX  H13  C27  C28  107.02  3.000
 1IX  N26  C27  C28  110.70  3.000
 1IX  H16  C28  H15  107.89  3.000
 1IX  H16  C28  O29  107.87  3.000
 1IX  H15  C28  O29  110.42  3.000
 1IX  H16  C28  C27  109.16  3.000
 1IX  H15  C28  C27  109.03  3.000
 1IX  O29  C28  C27  112.37  3.000
 1IX  H18  C30  H17  108.02  3.000
 1IX  H18  C30  O29  110.58  3.000
 1IX  H17  C30  O29  107.83  3.000
 1IX  H18  C30  C31  109.39  3.000
 1IX  H17  C30  C31  109.23  3.000
 1IX  O29  C30  C31  111.69  3.000
 1IX  H20  C31  H19  107.44  3.000
 1IX  H20  C31  N26  111.14  3.000
 1IX  H19  C31  N26  110.16  3.000
 1IX  H20  C31  C30  107.43  3.000
 1IX  H19  C31  C30  109.91  3.000
 1IX  N26  C31  C30  110.67  3.000
 1IX  N05  N04  C03  120.10  3.000
 1IX  N04  N05  C06  120.66  3.000
 1IX  C31  N26  C27  112.66  3.000
 1IX  C27  N26  C24  119.14  3.000
 1IX  C31  N26  C24  120.55  3.000
 1IX  C30  O29  C28  109.87  3.000
 1IX  H21  O34  C09  108.81  3.000
 1IX  C03  O02  C01  118.62  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
 1IX  CONST_01  C16  C14  C15  C10   180.00   0.0  0
 1IX  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 1IX  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 1IX  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 1IX  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 1IX  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 1IX  CONST_07  C16  C14  C13  C12   180.00   0.0  0
 1IX  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 1IX  CONST_13  C22  C21  C16  N17   180.00   0.0  0
 1IX  CONST_14  C20  C21  C16  N17     0.00   0.0  0
 1IX  CONST_15  C20  N19  C18  N17     0.00   0.0  0
 1IX  CONST_16  C25  C20  N19  C18   180.00   0.0  0
 1IX  CONST_17  C21  C20  N19  C18     0.00   0.0  0
 1IX  CONST_18  C21  C16  N17  C18     0.00   0.0  0
 1IX  CONST_19  C14  C16  N17  C18   180.00   0.0  0
 1IX  CONST_20  C24  C25  C20  N19   180.00   0.0  0
 1IX  CONST_21  C22  C21  C20  N19   180.00   0.0  0
 1IX  CONST_22  C16  C21  C20  N19     0.00   0.0  0
 1IX  CONST_23  C16  N17  C18  N19     0.00   0.0  0
 1IX  CONST_24  C23  C24  C25  C20     0.00   0.0  0
 1IX  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 1IX  CONST_26  C14  C16  C21  C20   180.00   0.0  0
 1IX  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 1IX  CONST_28  C24  C25  C20  C21     0.00   0.0  0
 1IX  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 1IX  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 1IX  CONST_31  C14  C16  C21  C22     0.00   0.0  0
 1IX  CONST_32  C06  C07  C08  C03     0.00   0.0  0
 1IX  CONST_33  C06  N05  N04  C03     0.00   0.0  0
 1IX  CONST_34  N04  C03  C08  C07     0.00   0.0  0
 1IX  CONST_35  N04  N05  C06  C07     0.00   0.0  0
 1IX  CONST_36  N05  N04  C03  C08     0.00   0.0  0
 1IX  CONST_37  N05  C06  C07  C08     0.00   0.0  0
 1IX  CONST_38  C23  C22  C21  C16   180.00   0.0  0
 1IX  CONST_39  C25  C20  C21  C16   180.00   0.0  0
 1IX  CONST_40  N26  C24  C25  C20   180.00   0.0  0
 1IX  CONST_41  N26  C24  C23  C22   180.00   0.0  0
 1IX  CONST_42  F32  C13  C12  C11   180.00   0.0  0
 1IX  CONST_43  C09  C10  C11  C12   180.00   0.0  0
 1IX  CONST_44  CL1  C11  C12  C13   180.00   0.0  0
 1IX  CONST_45  CL1  C11  C10  C15   180.00   0.0  0
 1IX  CONST_46  F32  C13  C14  C15   180.00   0.0  0
 1IX  CONST_47  O02  C03  C08  C07   180.00   0.0  0
 1IX  CONST_48  C09  C06  C07  C08   180.00   0.0  0
 1IX  CONST_49  N04  N05  C06  C09   180.00   0.0  0
 1IX  CONST_50  C14  C15  C10  C09   180.00   0.0  0
 1IX  CONST_51  F32  C13  C14  C16     0.00   0.0  0
 1IX  CONST_52  O02  C03  N04  N05   180.00   0.0  0
 1IX  CONST_53  H1   C12  C11  C10   180.00   0.0  0
 1IX  CONST_54  H2   C15  C10  C11   180.00   0.0  0
 1IX  CONST_55  H2   C15  C14  C13   180.00   0.0  0
 1IX  CONST_56  H12  C25  C20  N19     0.00   0.0  0
 1IX  CONST_57  H4   C22  C21  C20   180.00   0.0  0
 1IX  CONST_58  H3   C18  N19  C20   180.00   0.0  0
 1IX  CONST_59  H11  C23  C22  C21   180.00   0.0  0
 1IX  CONST_60  H12  C25  C20  C21   180.00   0.0  0
 1IX  CONST_61  H8   C07  C08  C03   180.00   0.0  0
 1IX  CONST_62  H9   C08  C07  C06   180.00   0.0  0
 1IX  CONST_63  H1   C12  C13  C14   180.00   0.0  0
 1IX  CONST_64  H4   C22  C21  C16     0.00   0.0  0
 1IX  CONST_65  H2   C15  C14  C16     0.00   0.0  0
 1IX  CONST_66  H3   C18  N17  C16   180.00   0.0  0
 1IX  CONST_67  H12  C25  C24  C23   180.00   0.0  0
 1IX  CONST_68  H4   C22  C23  C24   180.00   0.0  0
 1IX  CONST_69  H11  C23  C24  C25   180.00   0.0  0
 1IX  CONST_70  H9   C08  C03  N04   180.00   0.0  0
 1IX  CONST_71  H8   C07  C06  N05   180.00   0.0  0
 1IX  CONST_72  H11  C23  C24  N26     0.00   0.0  0
 1IX  CONST_73  H12  C25  C24  N26     0.00   0.0  0
 1IX  Var_01    C31  N26  C24  C23    31.95  30.0  2
 1IX  Var_02    C27  N26  C24  C23   179.23  30.0  2
 1IX  Var_03    C30  C31  N26  C24  -160.36  30.0  1
 1IX  Var_04    C28  C27  N26  C24   160.77  30.0  1
 1IX  Var_05    C31  N26  C24  C25  -149.26  30.0  2
 1IX  Var_06    C27  N26  C24  C25    -1.98  30.0  2
 1IX  Var_07    C30  O29  C28  C27   -59.56  30.0  1
 1IX  Var_08    C30  C31  N26  C27    50.41  30.0  1
 1IX  Var_09    C31  C30  O29  C28    60.15  30.0  1
 1IX  Var_10    C31  N26  C27  C28   -49.52  30.0  1
 1IX  Var_11    O29  C30  C31  N26   -55.67  30.0  1
 1IX  Var_12    O29  C28  C27  N26    54.23  30.0  1
 1IX  Var_13    H19  C31  N26  C24    77.89  30.0  1
 1IX  Var_14    H20  C31  N26  C24   -41.08  30.0  1
 1IX  Var_15    H13  C27  N26  C24    42.73  30.0  1
 1IX  Var_16    H14  C27  N26  C24   -76.18  30.0  1
 1IX  Var_17    H19  C31  N26  C27   -71.34  30.0  1
 1IX  Var_18    H20  C31  N26  C27   169.69  30.0  1
 1IX  Var_19    H17  C30  O29  C28  -179.83  30.0  1
 1IX  Var_20    H18  C30  O29  C28   -61.93  30.0  1
 1IX  Var_21    H15  C28  O29  C30    62.40  30.0  1
 1IX  Var_22    H16  C28  O29  C30  -179.93  30.0  1
 1IX  Var_23    H13  C27  N26  C31  -167.56  30.0  1
 1IX  Var_24    H14  C27  N26  C31    73.53  30.0  1
 1IX  Var_25    H17  C30  C31  N26  -174.86  30.0  1
 1IX  Var_26    H18  C30  C31  N26    67.09  30.0  1
 1IX  Var_27    H15  C28  C27  N26   -68.52  30.0  1
 1IX  Var_28    H16  C28  C27  N26   173.85  30.0  1
 1IX  Var_29    H19  C31  C30  O29    66.23  30.0  1
 1IX  Var_30    H20  C31  C30  O29  -177.16  30.0  1
 1IX  Var_31    H13  C27  C28  O29   174.06  30.0  1
 1IX  Var_32    H14  C27  C28  O29   -69.09  30.0  1
 1IX  Var_33    C08  C03  O02  C01   179.47  30.0  2
 1IX  Var_34    N04  C03  O02  C01    -0.41  30.0  2
 1IX  Var_35    H5   C01  O02  C03  -179.92  30.0  3
 1IX  Var_36    H6   C01  O02  C03   -61.04  30.0  3
 1IX  Var_37    H7   C01  O02  C03    61.20  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
 1IX  chir_01  C09  C06  C10  O34  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
 1IX  plan-1  C10  0.020
 1IX  plan-1  C11  0.020
 1IX  plan-1  C12  0.020
 1IX  plan-1  C13  0.020
 1IX  plan-1  C15  0.020
 1IX  plan-1  C09  0.020
 1IX  plan-1  C14  0.020
 1IX  plan-1  C16  0.020
 1IX  plan-1  F32  0.020
 1IX  plan-1  CL1  0.020
 1IX  plan-1  H1   0.020
 1IX  plan-1  H2   0.020
 1IX  plan-2  C03  0.020
 1IX  plan-2  C06  0.020
 1IX  plan-2  C07  0.020
 1IX  plan-2  C08  0.020
 1IX  plan-2  C09  0.020
 1IX  plan-2  N04  0.020
 1IX  plan-2  N05  0.020
 1IX  plan-2  H8   0.020
 1IX  plan-2  H9   0.020
 1IX  plan-2  O02  0.020
 1IX  plan-3  N17  0.020
 1IX  plan-3  C18  0.020
 1IX  plan-3  N19  0.020
 1IX  plan-3  C20  0.020
 1IX  plan-3  C21  0.020
 1IX  plan-3  C22  0.020
 1IX  plan-3  C14  0.020
 1IX  plan-3  C16  0.020
 1IX  plan-3  C23  0.020
 1IX  plan-3  C24  0.020
 1IX  plan-3  C25  0.020
 1IX  plan-3  N26  0.020
 1IX  plan-3  H3   0.020
 1IX  plan-3  H4   0.020
 1IX  plan-3  H11  0.020
 1IX  plan-3  H12  0.020

