# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:28:25 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2
#
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
 90Z  90Z  ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide  ligand  69  37  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_90Z
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
 90Z  CAS  C   CH2   0  -0.406    5.9502  -0.7893   1.2326
 90Z  CAT  C   CT    0   0.070    7.0253  -1.8859   1.2551
 90Z  CAU  C   CH3   0  -0.661    6.4359  -3.2468   0.8573
 90Z  CAV  C   CH3   0  -0.651    7.5371  -2.0594   2.6893
 90Z  NAW  N   NT    0  -0.212    8.1750  -1.5429   0.3784
 90Z  OAX  O   OH1   0  -0.568    8.8419  -0.4638   1.0064
 90Z  CAY  C   CT    0   0.070    7.8493  -1.0859  -0.9974
 90Z  CAZ  C   CH3   0  -0.658    7.4381  -2.2736  -1.8778
 90Z  CBA  C   CH3   0  -0.651    9.1194  -0.5134  -1.6359
 90Z  CBB  C   CH2   0  -0.439    6.7581  -0.0041  -0.9978
 90Z  CAR  C   CH1   0  -0.057    5.5340  -0.4048  -0.1849
 90Z  NAQ  N   NH1   0  -0.672    4.5880   0.6977  -0.1810
 90Z  CAP  C   C     0   0.550    3.2781   0.5499   0.0615
 90Z  OBC  O   O     0  -0.493    2.7538  -0.5436   0.2348
 90Z  CAO  C   CR6   0  -0.015    2.4586   1.8076   0.0913
 90Z  CBD  C   CR16  0  -0.341    1.0844   1.6646  -0.0870
 90Z  CAN  C   CR16  0  -0.327    3.0090   3.0658   0.3109
 90Z  CAM  C   CR16  0  -0.229    2.1807   4.1796   0.3267
 90Z  CAL  C   CR16  0  -0.344    0.8195   4.0475   0.1341
 90Z  CAK  C   CR6   0   0.390    0.2577   2.7838  -0.0690
 90Z  NAJ  N   NH1   0  -0.766   -1.1258   2.7393  -0.2464
 90Z  CAI  C   CR5   0   0.346   -1.9467   1.6699  -0.2618
 90Z  SBE  S   S2    0   0.201   -3.6650   1.9272  -0.4061
 90Z  NAH  N   N     0  -0.448   -1.5917   0.4200  -0.1747
 90Z  CAG  C   CR15  0   0.076   -2.6743  -0.3924  -0.2049
 90Z  CAF  C   CR5   0  -0.409   -3.8919   0.2049  -0.3166
 90Z  CAE  C   C     0   0.535   -5.1794  -0.4974  -0.3316
 90Z  OBF  O   O     0  -0.455   -5.2342  -1.7125  -0.4032
 90Z  NAD  N   NH1   0  -0.766   -6.2895   0.2820  -0.2513
 90Z  CAC  C   CR6   0   0.357   -7.5888  -0.2594  -0.2171
 90Z  CAB  C   CR6   0  -0.073   -8.1516  -0.8300  -1.3559
 90Z  CLA  CL  CL    0  -0.112   -7.2560  -0.8541  -2.8330
 90Z  CBK  C   CR16  0  -0.249   -9.4314  -1.3606  -1.3366
 90Z  CBJ  C   CR16  0  -0.245  -10.1630  -1.3020  -0.1616
 90Z  CBI  C   CR16  0  -0.310   -9.6191  -0.7224   0.9746
 90Z  CBG  C   CR6   0   0.073   -8.3286  -0.2035   0.9679
 90Z  CBH  C   CH3   0  -0.728   -7.7311   0.3954   2.2060
 90Z  H1   H   HCH2  0   0.237    5.0787  -1.1261   1.7997
 90Z  H2   H   HCH2  0   0.227    6.3279   0.1059   1.7367
 90Z  H3   H   HCH3  0   0.235    5.8120  -3.6167   1.6715
 90Z  H4   H   HCH3  0   0.231    5.8076  -3.2311  -0.0284
 90Z  H5   H   HCH3  0   0.233    7.2300  -3.9768   0.6945
 90Z  H6   H   HCH3  0   0.221    6.7236  -2.4250   3.3173
 90Z  H7   H   HCH3  0   0.227    8.3424  -2.7963   2.7312
 90Z  H8   H   HCH3  0   0.235    7.8951  -1.1318   3.1299
 90Z  H9   H   HOH1  0   0.462    9.7147  -0.8162   1.2051
 90Z  H10  H   HCH3  0   0.232    6.4427  -2.6600  -1.6820
 90Z  H11  H   HCH3  0   0.235    7.4478  -1.9564  -2.9211
 90Z  H12  H   HCH3  0   0.234    8.1478  -3.0950  -1.7744
 90Z  H13  H   HCH3  0   0.228    9.9356  -1.2379  -1.5967
 90Z  H14  H   HCH3  0   0.222    8.9262  -0.2941  -2.6866
 90Z  H15  H   HCH3  0   0.236    9.4489   0.4088  -1.1636
 90Z  H16  H   HCH2  0   0.234    7.1721   0.9222  -0.5829
 90Z  H17  H   HCH2  0   0.244    6.4674   0.2187  -2.0284
 90Z  H18  H   HCH1  0   0.241    5.0375  -1.2528  -0.6627
 90Z  H19  H   HNH1  0   0.405    4.9575   1.6169  -0.3603
 90Z  H20  H   HCR6  0   0.290    0.6695   0.6818  -0.2404
 90Z  H21  H   HCR6  0   0.257    4.0661   3.2040   0.4941
 90Z  H22  H   HCR6  0   0.270    2.6000   5.1611   0.5018
 90Z  H23  H   HCR6  0   0.281    0.1845   4.9254   0.1514
 90Z  H24  H   HNH1  0   0.429   -1.5711   3.6427  -0.3035
 90Z  H25  H   HCR5  0   0.288   -2.5355  -1.4619  -0.1319
 90Z  H26  H   HNH1  0   0.408   -6.2010   1.2646  -0.0390
 90Z  H27  H   HCR6  0   0.281   -9.8504  -1.8040  -2.2293
 90Z  H28  H   HCR6  0   0.269  -11.1643  -1.7106  -0.1354
 90Z  H29  H   HCR6  0   0.260  -10.2003  -0.6851   1.8872
 90Z  H30  H   HCH3  0   0.251   -7.4728   1.4471   2.0693
 90Z  H31  H   HCH3  0   0.258   -8.4300   0.3359   3.0381
 90Z  H32  H   HCH3  0   0.256   -6.8171  -0.1241   2.4972

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
 90Z  CAZ  CAY  single    1.534  0.020  1.534
 90Z  CAU  CAT  single    1.535  0.020  1.535
 90Z  CBA  CAY  single    1.532  0.020  1.532
 90Z  OAX  NAW  single    1.415  0.020  1.415
 90Z  CAY  NAW  single    1.486  0.020  1.486
 90Z  CAY  CBB  single    1.537  0.020  1.537
 90Z  NAW  CAT  single    1.486  0.020  1.486
 90Z  OBC  CAP  double    1.225  0.020  1.225
 90Z  CAT  CAV  single    1.533  0.020  1.533
 90Z  CAT  CAS  single    1.536  0.020  1.536
 90Z  CBB  CAR  single    1.523  0.020  1.523
 90Z  CAR  CAS  single    1.527  0.020  1.527
 90Z  CAR  NAQ  single    1.453  0.020  1.453
 90Z  CAP  NAQ  single    1.340  0.020  1.340
 90Z  CAP  CAO  single    1.501  0.020  1.501
 90Z  CBD  CAO  aromatic  1.393  0.020  1.393
 90Z  CBD  CAK  aromatic  1.392  0.020  1.392
 90Z  CAO  CAN  aromatic  1.391  0.020  1.391
 90Z  NAJ  CAK  single    1.396  0.020  1.396
 90Z  NAJ  CAI  single    1.348  0.020  1.348
 90Z  CAK  CAL  aromatic  1.398  0.020  1.398
 90Z  NAH  CAI  aromatic  1.302  0.020  1.302
 90Z  NAH  CAG  aromatic  1.354  0.020  1.354
 90Z  CAI  SBE  aromatic  1.743  0.020  1.743
 90Z  CAN  CAM  aromatic  1.388  0.020  1.388
 90Z  CAG  CAF  aromatic  1.361  0.020  1.361
 90Z  CAL  CAM  aromatic  1.381  0.020  1.381
 90Z  SBE  CAF  aromatic  1.739  0.020  1.739
 90Z  CAF  CAE  single    1.467  0.020  1.467
 90Z  NAD  CAE  single    1.359  0.020  1.359
 90Z  NAD  CAC  single    1.408  0.020  1.408
 90Z  CAE  OBF  double    1.218  0.020  1.218
 90Z  CBH  CBG  single    1.499  0.020  1.499
 90Z  CAC  CBG  aromatic  1.398  0.020  1.398
 90Z  CAC  CAB  aromatic  1.393  0.020  1.393
 90Z  CBG  CBI  aromatic  1.391  0.020  1.391
 90Z  CLA  CAB  single    1.728  0.020  1.728
 90Z  CAB  CBK  aromatic  1.386  0.020  1.386
 90Z  CBI  CBJ  aromatic  1.387  0.020  1.387
 90Z  CBK  CBJ  aromatic  1.385  0.020  1.385
 90Z  CAS  H1   single    0.970  0.020  1.090
 90Z  CAS  H2   single    0.970  0.020  1.090
 90Z  CAU  H3   single    0.970  0.020  1.090
 90Z  CAU  H4   single    0.970  0.020  1.090
 90Z  CAU  H5   single    0.970  0.020  1.090
 90Z  CAV  H6   single    0.970  0.020  1.090
 90Z  CAV  H7   single    0.970  0.020  1.090
 90Z  CAV  H8   single    0.970  0.020  1.090
 90Z  OAX  H9   single    0.850  0.020  0.980
 90Z  CAZ  H10  single    0.970  0.020  1.090
 90Z  CAZ  H11  single    0.970  0.020  1.090
 90Z  CAZ  H12  single    0.970  0.020  1.090
 90Z  CBA  H13  single    0.970  0.020  1.090
 90Z  CBA  H14  single    0.970  0.020  1.090
 90Z  CBA  H15  single    0.970  0.020  1.090
 90Z  CBB  H16  single    0.970  0.020  1.090
 90Z  CBB  H17  single    0.970  0.020  1.090
 90Z  CAR  H18  single    0.970  0.020  1.090
 90Z  NAQ  H19  single    0.860  0.020  1.020
 90Z  CBD  H20  single    0.930  0.020  1.080
 90Z  CAN  H21  single    0.930  0.020  1.080
 90Z  CAM  H22  single    0.930  0.020  1.080
 90Z  CAL  H23  single    0.930  0.020  1.080
 90Z  NAJ  H24  single    0.860  0.020  1.020
 90Z  CAG  H25  single    0.930  0.020  1.080
 90Z  NAD  H26  single    0.860  0.020  1.020
 90Z  CBK  H27  single    0.930  0.020  1.080
 90Z  CBJ  H28  single    0.930  0.020  1.080
 90Z  CBI  H29  single    0.930  0.020  1.080
 90Z  CBH  H30  single    0.970  0.020  1.090
 90Z  CBH  H31  single    0.970  0.020  1.090
 90Z  CBH  H32  single    0.970  0.020  1.090

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
 90Z  H2   CAS  H1   106.75  3.000
 90Z  H2   CAS  CAR  108.41  3.000
 90Z  H1   CAS  CAR  110.00  3.000
 90Z  H2   CAS  CAT  109.61  3.000
 90Z  H1   CAS  CAT  109.30  3.000
 90Z  CAR  CAS  CAT  112.60  3.000
 90Z  NAW  CAT  CAV  108.65  3.000
 90Z  CAV  CAT  CAU  105.68  3.000
 90Z  NAW  CAT  CAU  110.41  3.000
 90Z  CAV  CAT  CAS  109.16  3.000
 90Z  NAW  CAT  CAS  111.60  3.000
 90Z  CAU  CAT  CAS  111.12  3.000
 90Z  H5   CAU  H4   108.01  3.000
 90Z  H5   CAU  H3   107.51  3.000
 90Z  H4   CAU  H3   106.44  3.000
 90Z  H5   CAU  CAT  110.63  3.000
 90Z  H4   CAU  CAT  114.87  3.000
 90Z  H3   CAU  CAT  109.07  3.000
 90Z  H8   CAV  H7   108.50  3.000
 90Z  H8   CAV  H6   107.34  3.000
 90Z  H7   CAV  H6   107.55  3.000
 90Z  H8   CAV  CAT  113.11  3.000
 90Z  H7   CAV  CAT  111.00  3.000
 90Z  H6   CAV  CAT  109.13  3.000
 90Z  CAY  NAW  OAX  106.24  3.000
 90Z  CAY  NAW  CAT  116.59  3.000
 90Z  OAX  NAW  CAT  106.19  3.000
 90Z  H9   OAX  NAW  103.88  3.000
 90Z  CBB  CAY  CBA  108.99  3.000
 90Z  CBB  CAY  CAZ  110.77  3.000
 90Z  CBA  CAY  CAZ  105.80  3.000
 90Z  CBB  CAY  NAW  111.87  3.000
 90Z  CBA  CAY  NAW  108.60  3.000
 90Z  CAZ  CAY  NAW  110.60  3.000
 90Z  H12  CAZ  H11  107.70  3.000
 90Z  H12  CAZ  H10  108.15  3.000
 90Z  H11  CAZ  H10  106.51  3.000
 90Z  H12  CAZ  CAY  110.75  3.000
 90Z  H11  CAZ  CAY  108.75  3.000
 90Z  H10  CAZ  CAY  114.69  3.000
 90Z  H15  CBA  H14  107.55  3.000
 90Z  H15  CBA  H13  108.70  3.000
 90Z  H14  CBA  H13  107.48  3.000
 90Z  H15  CBA  CAY  112.78  3.000
 90Z  H14  CBA  CAY  109.25  3.000
 90Z  H13  CBA  CAY  110.89  3.000
 90Z  H17  CBB  H16  106.55  3.000
 90Z  H17  CBB  CAR  110.05  3.000
 90Z  H16  CBB  CAR  108.90  3.000
 90Z  H17  CBB  CAY  109.41  3.000
 90Z  H16  CBB  CAY  109.07  3.000
 90Z  CAR  CBB  CAY  112.67  3.000
 90Z  H18  CAR  NAQ  107.12  3.000
 90Z  H18  CAR  CBB  109.63  3.000
 90Z  NAQ  CAR  CBB  108.97  3.000
 90Z  H18  CAR  CAS  109.54  3.000
 90Z  NAQ  CAR  CAS  111.48  3.000
 90Z  CBB  CAR  CAS  110.04  3.000
 90Z  H19  NAQ  CAP  119.45  3.000
 90Z  H19  NAQ  CAR  116.96  3.000
 90Z  CAP  NAQ  CAR  123.58  3.000
 90Z  CAO  CAP  OBC  120.76  3.000
 90Z  CAO  CAP  NAQ  116.39  3.000
 90Z  OBC  CAP  NAQ  122.84  3.000
 90Z  CAN  CAO  CBD  120.23  3.000
 90Z  CAN  CAO  CAP  123.02  3.000
 90Z  CBD  CAO  CAP  116.73  3.000
 90Z  H20  CBD  CAK  120.43  3.000
 90Z  H20  CBD  CAO  119.45  3.000
 90Z  CAK  CBD  CAO  120.12  3.000
 90Z  H21  CAN  CAM  118.59  3.000
 90Z  H21  CAN  CAO  121.94  3.000
 90Z  CAM  CAN  CAO  119.45  3.000
 90Z  H22  CAM  CAL  119.43  3.000
 90Z  H22  CAM  CAN  119.92  3.000
 90Z  CAL  CAM  CAN  120.65  3.000
 90Z  H23  CAL  CAK  119.95  3.000
 90Z  H23  CAL  CAM  119.86  3.000
 90Z  CAK  CAL  CAM  120.19  3.000
 90Z  NAJ  CAK  CAL  116.47  3.000
 90Z  CAL  CAK  CBD  119.35  3.000
 90Z  NAJ  CAK  CBD  124.17  3.000
 90Z  H24  NAJ  CAI  116.16  3.000
 90Z  H24  NAJ  CAK  114.59  3.000
 90Z  CAI  NAJ  CAK  129.08  3.000
 90Z  NAH  CAI  SBE  114.57  3.000
 90Z  SBE  CAI  NAJ  118.95  3.000
 90Z  NAH  CAI  NAJ  126.48  3.000
 90Z  CAF  SBE  CAI   88.75  3.000
 90Z  CAG  NAH  CAI  110.88  3.000
 90Z  H25  CAG  CAF  123.69  3.000
 90Z  H25  CAG  NAH  119.31  3.000
 90Z  CAF  CAG  NAH  117.00  3.000
 90Z  CAE  CAF  CAG  125.18  3.000
 90Z  CAE  CAF  SBE  126.02  3.000
 90Z  CAG  CAF  SBE  108.79  3.000
 90Z  NAD  CAE  OBF  122.61  3.000
 90Z  OBF  CAE  CAF  121.17  3.000
 90Z  NAD  CAE  CAF  116.22  3.000
 90Z  H26  NAD  CAC  116.76  3.000
 90Z  H26  NAD  CAE  119.96  3.000
 90Z  CAC  NAD  CAE  122.32  3.000
 90Z  CBG  CAC  CAB  119.71  3.000
 90Z  CAB  CAC  NAD  120.70  3.000
 90Z  CBG  CAC  NAD  119.57  3.000
 90Z  CBK  CAB  CLA  119.04  3.000
 90Z  CBK  CAB  CAC  121.25  3.000
 90Z  CLA  CAB  CAC  119.70  3.000
 90Z  H27  CBK  CBJ  120.86  3.000
 90Z  H27  CBK  CAB  120.23  3.000
 90Z  CBJ  CBK  CAB  118.91  3.000
 90Z  H28  CBJ  CBI  120.07  3.000
 90Z  H28  CBJ  CBK  119.56  3.000
 90Z  CBI  CBJ  CBK  120.37  3.000
 90Z  H29  CBI  CBG  119.29  3.000
 90Z  H29  CBI  CBJ  119.64  3.000
 90Z  CBG  CBI  CBJ  121.06  3.000
 90Z  CBH  CBG  CBI  120.98  3.000
 90Z  CBI  CBG  CAC  118.69  3.000
 90Z  CBH  CBG  CAC  120.32  3.000
 90Z  H32  CBH  H31  107.93  3.000
 90Z  H32  CBH  H30  107.10  3.000
 90Z  H31  CBH  H30  107.48  3.000
 90Z  H32  CBH  CBG  111.35  3.000
 90Z  H31  CBH  CBG  110.70  3.000
 90Z  H30  CBH  CBG  112.07  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
 90Z  CONST_01  CAL  CAK  CBD  CAO    0.00   0.0  0
 90Z  CONST_02  CAL  CAM  CAN  CAO    0.00   0.0  0
 90Z  CONST_03  CAM  CAN  CAO  CBD    0.00   0.0  0
 90Z  CONST_04  CAM  CAL  CAK  CBD    0.00   0.0  0
 90Z  CONST_05  CAK  CBD  CAO  CAN    0.00   0.0  0
 90Z  CONST_06  CAK  CAL  CAM  CAN    0.00   0.0  0
 90Z  CONST_07  CAF  CAG  NAH  CAI    0.00   0.0  0
 90Z  CONST_08  CAG  CAF  SBE  CAI    0.00   0.0  0
 90Z  CONST_09  CAG  NAH  CAI  SBE    0.00   0.0  0
 90Z  CONST_10  NAH  CAG  CAF  SBE    0.00   0.0  0
 90Z  CONST_11  CAF  SBE  CAI  NAH    0.00   0.0  0
 90Z  CONST_12  CBJ  CBI  CBG  CAC    0.00   0.0  0
 90Z  CONST_13  CBJ  CBK  CAB  CAC    0.00   0.0  0
 90Z  CONST_14  CBI  CBG  CAC  CAB    0.00   0.0  0
 90Z  CONST_15  CBI  CBJ  CBK  CAB    0.00   0.0  0
 90Z  CONST_16  CBG  CAC  CAB  CBK    0.00   0.0  0
 90Z  CONST_17  CBG  CBI  CBJ  CBK    0.00   0.0  0
 90Z  CONST_18  CAK  CBD  CAO  CAP  180.00   0.0  0
 90Z  CONST_19  CAM  CAN  CAO  CAP  180.00   0.0  0
 90Z  CONST_20  NAJ  CAK  CBD  CAO  180.00   0.0  0
 90Z  CONST_21  NAJ  CAK  CAL  CAM  180.00   0.0  0
 90Z  CONST_22  CAG  NAH  CAI  NAJ  180.00   0.0  0
 90Z  CONST_23  CAF  SBE  CAI  NAJ  180.00   0.0  0
 90Z  CONST_24  CAE  CAF  SBE  CAI  180.00   0.0  0
 90Z  CONST_25  CAE  CAF  CAG  NAH  180.00   0.0  0
 90Z  CONST_26  CBI  CBG  CAC  NAD  180.00   0.0  0
 90Z  CONST_27  CBK  CAB  CAC  NAD  180.00   0.0  0
 90Z  CONST_28  CBH  CBG  CAC  CAB  180.00   0.0  0
 90Z  CONST_29  CBG  CAC  CAB  CLA  180.00   0.0  0
 90Z  CONST_30  CBJ  CBK  CAB  CLA  180.00   0.0  0
 90Z  CONST_31  CBH  CBG  CBI  CBJ  180.00   0.0  0
 90Z  CONST_32  H22  CAM  CAN  CAO  180.00   0.0  0
 90Z  CONST_33  H21  CAN  CAO  CBD  180.00   0.0  0
 90Z  CONST_34  H23  CAL  CAK  CBD  180.00   0.0  0
 90Z  CONST_35  H20  CBD  CAO  CAN  180.00   0.0  0
 90Z  CONST_36  H25  CAG  NAH  CAI  180.00   0.0  0
 90Z  CONST_37  H29  CBI  CBG  CAC  180.00   0.0  0
 90Z  CONST_38  H27  CBK  CAB  CAC  180.00   0.0  0
 90Z  CONST_39  H28  CBJ  CBK  CAB  180.00   0.0  0
 90Z  CONST_40  CAO  CAP  NAQ  CAR  180.00   0.0  0
 90Z  CONST_41  CAC  NAD  CAE  CAF  180.00   0.0  0
 90Z  CONST_45  OBC  CAP  NAQ  CAR    0.00   0.0  0
 90Z  CONST_46  CAC  NAD  CAE  OBF    0.00   0.0  0
 90Z  CONST_47  H19  NAQ  CAP  CAO    0.00   0.0  0
 90Z  Var_01    CAY  NAW  CAT  CAS  -48.45  30.0  1
 90Z  Var_02    CBB  CAY  NAW  CAT   48.17  30.0  1
 90Z  Var_03    CAR  CBB  CAY  NAW  -50.70  30.0  1
 90Z  Var_04    CAR  CAS  CAT  NAW   51.32  30.0  1
 90Z  Var_05    CAI  NAJ  CAK  CBD   11.02  30.0  2
 90Z  Var_06    NAH  CAI  NAJ  CAK   -3.63  30.0  2
 90Z  Var_07    CBD  CAO  CAP  NAQ  160.10  30.0  2
 90Z  Var_08    NAD  CAE  CAF  SBE   -8.13  30.0  2
 90Z  Var_09    H3   CAU  CAT  CAS  -72.50  30.0  3
 90Z  Var_10    H6   CAV  CAT  CAS   64.67  30.0  3
 90Z  Var_11    H10  CAZ  CAY  NAW   74.84  30.0  3
 90Z  Var_12    H13  CBA  CAY  NAW   54.44  30.0  3
 90Z  Var_13    H30  CBH  CBG  CAC   61.44  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
 90Z  chir_01  CAR  CBB  CAS  NAQ  negativ

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
 90Z  plan-1  NAJ  0.020
 90Z  plan-1  CAI  0.020
 90Z  plan-1  SBE  0.020
 90Z  plan-1  NAH  0.020
 90Z  plan-1  CAG  0.020
 90Z  plan-1  CAF  0.020
 90Z  plan-1  CAE  0.020
 90Z  plan-1  H25  0.020
 90Z  plan-2  CAP  0.020
 90Z  plan-2  CAO  0.020
 90Z  plan-2  CBD  0.020
 90Z  plan-2  CAN  0.020
 90Z  plan-2  CAM  0.020
 90Z  plan-2  CAL  0.020
 90Z  plan-2  CAK  0.020
 90Z  plan-2  NAJ  0.020
 90Z  plan-2  H20  0.020
 90Z  plan-2  H21  0.020
 90Z  plan-2  H22  0.020
 90Z  plan-2  H23  0.020
 90Z  plan-3  NAD  0.020
 90Z  plan-3  CAC  0.020
 90Z  plan-3  CAB  0.020
 90Z  plan-3  CLA  0.020
 90Z  plan-3  CBK  0.020
 90Z  plan-3  CBJ  0.020
 90Z  plan-3  CBI  0.020
 90Z  plan-3  CBG  0.020
 90Z  plan-3  CBH  0.020
 90Z  plan-3  H27  0.020
 90Z  plan-3  H28  0.020
 90Z  plan-3  H29  0.020
 90Z  plan-4  CAF  0.020
 90Z  plan-4  CAE  0.020
 90Z  plan-4  OBF  0.020
 90Z  plan-4  NAD  0.020
 90Z  plan-4  CAC  0.020
 90Z  plan-4  H26  0.020
 90Z  plan-5  CAR  0.020
 90Z  plan-5  NAQ  0.020
 90Z  plan-5  CAP  0.020
 90Z  plan-5  OBC  0.020
 90Z  plan-5  CAO  0.020
 90Z  plan-5  H19  0.020

