# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:28:40 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
#
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
 86Y  86Y  (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol  ligand  65  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_86Y
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
 86Y  CBD  C  CH2   0  -0.251   7.3052   0.5747   0.3831
 86Y  CBE  C  CH1   0  -0.245   7.5720  -0.5544   1.3724
 86Y  CBH  C  CH3   0  -0.668   9.0466  -0.8063   1.6334
 86Y  CBF  C  CH2   0  -0.462   6.8293  -1.7483   0.7371
 86Y  CBG  C  CH2   0  -0.285   5.9491  -1.1362  -0.3637
 86Y  NBC  N  NT    0  -0.419   5.9671   0.2935  -0.0944
 86Y  CBB  C  CH2   0  -0.293   5.5596   1.1305  -1.1946
 86Y  CBA  C  CH2   0  -0.219   4.1513   0.8563  -1.6724
 86Y  OAZ  O  O2    0  -0.464   3.2571   1.0444  -0.5892
 86Y  CAW  C  CR6   0   0.384   1.9563   0.7573  -0.7659
 86Y  CAX  C  CR16  0  -0.377   1.3969   0.3465  -1.9749
 86Y  CAY  C  CR16  0  -0.286   0.0402   0.0589  -2.0394
 86Y  CAV  C  CR16  0  -0.339   1.1350   0.8784   0.3573
 86Y  CAU  C  CR16  0  -0.257  -0.2132   0.5861   0.2725
 86Y  CAT  C  CR6   0   0.078  -0.7860   0.1693  -0.9283
 86Y  CAH  C  CH1   0  -0.109  -2.2618  -0.1312  -1.0727
 86Y  OAG  O  O2    0  -0.476  -2.9439   1.0092  -1.6010
 86Y  CAE  C  CR6   0   0.360  -3.2522   1.9825  -0.7230
 86Y  CAD  C  CR16  0  -0.443  -3.3474   3.2777  -1.2027
 86Y  CAC  C  CR6   0   0.355  -3.7107   4.3045  -0.3353
 86Y  OAL  O  OH1   0  -0.630  -3.7875   5.5478  -0.8439
 86Y  CAB  C  CR16  0  -0.389  -3.9684   4.0226   1.0047
 86Y  CAA  C  CR16  0  -0.326  -3.8751   2.7172   1.4581
 86Y  CAF  C  CR6   0  -0.012  -3.5173   1.6658   0.6164
 86Y  CAJ  C  C     0   0.112  -3.4756   0.2609   1.0299
 86Y  CAK  C  CH3   0  -0.764  -4.0404  -0.0836   2.3740
 86Y  CAI  C  C     0  -0.050  -2.9128  -0.6318   0.1943
 86Y  CAM  C  CR6   0   0.040  -2.8664  -2.0896   0.4179
 86Y  CAN  C  CR16  0  -0.296  -1.6677  -2.8035   0.3338
 86Y  CAO  C  CR16  0  -0.320  -1.6269  -4.1755   0.5150
 86Y  CAP  C  CR6   0   0.343  -2.7989  -4.8802   0.7799
 86Y  OAS  O  OH1   0  -0.631  -2.7093  -6.2139   0.9496
 86Y  CAQ  C  CR16  0  -0.371  -4.0059  -4.1899   0.8527
 86Y  CAR  C  CR16  0  -0.290  -4.0309  -2.8165   0.6683
 86Y  H1   H  HCH2  0   0.232   7.3608   1.5672   0.8376
 86Y  H2   H  HCH2  0   0.181   8.0510   0.5448  -0.4340
 86Y  H3   H  HCH1  0   0.233   7.0857  -0.2973   2.3178
 86Y  H4   H  HCH3  0   0.216   9.5640  -1.0853   0.7127
 86Y  H5   H  HCH3  0   0.225   9.5393   0.0803   2.0366
 86Y  H6   H  HCH3  0   0.229   9.1903  -1.6152   2.3513
 86Y  H7   H  HCH2  0   0.230   7.5304  -2.4665   0.3079
 86Y  H8   H  HCH2  0   0.238   6.2373  -2.2860   1.4780
 86Y  H9   H  HCH2  0   0.194   6.3725  -1.3642  -1.3557
 86Y  H10  H  HCH2  0   0.231   4.9296  -1.5272  -0.3537
 86Y  H12  H  HCH2  0   0.241   5.6407   2.1773  -0.8875
 86Y  H13  H  HCH2  0   0.201   6.2173   1.0121  -2.0744
 86Y  H14  H  HCH2  0   0.243   3.9162   1.5413  -2.4944
 86Y  H15  H  HCH2  0   0.230   4.0676  -0.1631  -2.0642
 86Y  H16  H  HCR6  0   0.280   1.9968   0.2408  -2.8685
 86Y  H17  H  HCR6  0   0.258  -0.3738  -0.2685  -2.9862
 86Y  H18  H  HCR6  0   0.261   1.5658   1.1943   1.2993
 86Y  H19  H  HCR6  0   0.262  -0.8225   0.6679   1.1638
 86Y  H20  H  HCH1  0   0.263  -2.3806  -0.8869  -1.8523
 86Y  H21  H  HCR6  0   0.269  -3.1393   3.4866  -2.2450
 86Y  H22  H  HOH1  0   0.476  -4.0347   6.1765  -0.1564
 86Y  H23  H  HCR6  0   0.269  -4.2476   4.8143   1.6900
 86Y  H24  H  HCR6  0   0.258  -4.0941   2.5231   2.4995
 86Y  H25  H  HCH3  0   0.249  -3.5593   0.5105   3.1539
 86Y  H26  H  HCH3  0   0.249  -5.1094   0.1314   2.4286
 86Y  H27  H  HCH3  0   0.261  -3.8933  -1.1292   2.6291
 86Y  H28  H  HCR6  0   0.256  -0.7393  -2.2822   0.1376
 86Y  H29  H  HCR6  0   0.263  -0.6834  -4.7039   0.4563
 86Y  H30  H  HOH1  0   0.474  -3.5767  -6.5869   1.1419
 86Y  H31  H  HCR6  0   0.271  -4.9305  -4.7223   1.0454
 86Y  H32  H  HCR6  0   0.261  -4.9834  -2.3026   0.7061

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
 86Y  CBH  CBE  single    1.519  0.020  1.519
 86Y  CBE  CBF  single    1.543  0.020  1.543
 86Y  CBE  CBD  single    1.525  0.020  1.525
 86Y  CBF  CBG  single    1.537  0.020  1.537
 86Y  CBD  NBC  single    1.448  0.020  1.448
 86Y  CBG  NBC  single    1.455  0.020  1.455
 86Y  NBC  CBB  single    1.441  0.020  1.441
 86Y  CBB  CBA  single    1.512  0.020  1.512
 86Y  CBA  OAZ  single    1.417  0.020  1.417
 86Y  OAZ  CAW  single    1.344  0.020  1.344
 86Y  CAW  CAV  aromatic  1.397  0.020  1.397
 86Y  CAW  CAX  aromatic  1.394  0.020  1.394
 86Y  CAV  CAU  aromatic  1.382  0.020  1.382
 86Y  CAX  CAY  aromatic  1.388  0.020  1.388
 86Y  CAU  CAT  aromatic  1.394  0.020  1.394
 86Y  CAY  CAT  aromatic  1.389  0.020  1.389
 86Y  CAT  CAH  single    1.513  0.020  1.513
 86Y  OAL  CAC  single    1.346  0.020  1.346
 86Y  CAC  CAB  aromatic  1.393  0.020  1.393
 86Y  CAC  CAD  aromatic  1.392  0.020  1.392
 86Y  CAB  CAA  aromatic  1.385  0.020  1.385
 86Y  CAO  CAN  aromatic  1.384  0.020  1.384
 86Y  CAO  CAP  aromatic  1.393  0.020  1.393
 86Y  CAN  CAM  aromatic  1.398  0.020  1.398
 86Y  CAD  CAE  aromatic  1.384  0.020  1.384
 86Y  CAA  CAF  aromatic  1.394  0.020  1.394
 86Y  CAF  CAE  aromatic  1.402  0.020  1.402
 86Y  CAF  CAJ  single    1.465  0.020  1.465
 86Y  CAE  OAG  single    1.347  0.020  1.347
 86Y  CAH  OAG  single    1.430  0.020  1.430
 86Y  CAH  CAI  single    1.510  0.020  1.510
 86Y  CAP  OAS  single    1.347  0.020  1.347
 86Y  CAP  CAQ  aromatic  1.392  0.020  1.392
 86Y  CAM  CAI  single    1.476  0.020  1.476
 86Y  CAM  CAR  aromatic  1.395  0.020  1.395
 86Y  CAJ  CAI  double    1.346  0.020  1.346
 86Y  CAJ  CAK  single    1.498  0.020  1.498
 86Y  CAQ  CAR  aromatic  1.386  0.020  1.386
 86Y  CBD  H1   single    0.970  0.020  1.090
 86Y  CBD  H2   single    0.970  0.020  1.090
 86Y  CBE  H3   single    0.970  0.020  1.090
 86Y  CBH  H4   single    0.970  0.020  1.090
 86Y  CBH  H5   single    0.970  0.020  1.090
 86Y  CBH  H6   single    0.970  0.020  1.090
 86Y  CBF  H7   single    0.970  0.020  1.090
 86Y  CBF  H8   single    0.970  0.020  1.090
 86Y  CBG  H9   single    0.970  0.020  1.090
 86Y  CBG  H10  single    0.970  0.020  1.090
 86Y  CBB  H12  single    0.970  0.020  1.090
 86Y  CBB  H13  single    0.970  0.020  1.090
 86Y  CBA  H14  single    0.970  0.020  1.090
 86Y  CBA  H15  single    0.970  0.020  1.090
 86Y  CAX  H16  single    0.930  0.020  1.080
 86Y  CAY  H17  single    0.930  0.020  1.080
 86Y  CAV  H18  single    0.930  0.020  1.080
 86Y  CAU  H19  single    0.930  0.020  1.080
 86Y  CAH  H20  single    0.970  0.020  1.090
 86Y  CAD  H21  single    0.930  0.020  1.080
 86Y  OAL  H22  single    0.850  0.020  0.980
 86Y  CAB  H23  single    0.930  0.020  1.080
 86Y  CAA  H24  single    0.930  0.020  1.080
 86Y  CAK  H25  single    0.970  0.020  1.090
 86Y  CAK  H26  single    0.970  0.020  1.090
 86Y  CAK  H27  single    0.970  0.020  1.090
 86Y  CAN  H28  single    0.930  0.020  1.080
 86Y  CAO  H29  single    0.930  0.020  1.080
 86Y  OAS  H30  single    0.850  0.020  0.980
 86Y  CAQ  H31  single    0.930  0.020  1.080
 86Y  CAR  H32  single    0.930  0.020  1.080

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
 86Y  H2   CBD  H1   107.30  3.000
 86Y  H2   CBD  NBC  111.96  3.000
 86Y  H1   CBD  NBC  111.13  3.000
 86Y  H2   CBD  CBE  109.94  3.000
 86Y  H1   CBD  CBE  113.18  3.000
 86Y  NBC  CBD  CBE  103.40  3.000
 86Y  H3   CBE  CBF  108.89  3.000
 86Y  H3   CBE  CBH  108.80  3.000
 86Y  CBF  CBE  CBH  114.19  3.000
 86Y  H3   CBE  CBD  108.00  3.000
 86Y  CBF  CBE  CBD  102.80  3.000
 86Y  CBH  CBE  CBD  113.85  3.000
 86Y  H6   CBH  H5   107.44  3.000
 86Y  H6   CBH  H4   107.63  3.000
 86Y  H5   CBH  H4   107.76  3.000
 86Y  H6   CBH  CBE  111.34  3.000
 86Y  H5   CBH  CBE  111.53  3.000
 86Y  H4   CBH  CBE  110.94  3.000
 86Y  H8   CBF  H7   106.95  3.000
 86Y  H8   CBF  CBG  111.86  3.000
 86Y  H7   CBF  CBG  110.39  3.000
 86Y  H8   CBF  CBE  111.30  3.000
 86Y  H7   CBF  CBE  111.21  3.000
 86Y  CBG  CBF  CBE  105.21  3.000
 86Y  H10  CBG  H9   107.02  3.000
 86Y  H10  CBG  NBC  111.21  3.000
 86Y  H9   CBG  NBC  111.41  3.000
 86Y  H10  CBG  CBF  112.68  3.000
 86Y  H9   CBG  CBF  110.01  3.000
 86Y  NBC  CBG  CBF  104.58  3.000
 86Y  CBB  NBC  CBG  115.21  3.000
 86Y  CBB  NBC  CBD  113.59  3.000
 86Y  CBG  NBC  CBD  105.26  3.000
 86Y  H13  CBB  H12  106.38  3.000
 86Y  H13  CBB  CBA  106.46  3.000
 86Y  H12  CBB  CBA  109.34  3.000
 86Y  H13  CBB  NBC  112.17  3.000
 86Y  H12  CBB  NBC  108.69  3.000
 86Y  CBA  CBB  NBC  113.53  3.000
 86Y  H15  CBA  H14  107.28  3.000
 86Y  H15  CBA  OAZ  110.41  3.000
 86Y  H14  CBA  OAZ  110.80  3.000
 86Y  H15  CBA  CBB  110.67  3.000
 86Y  H14  CBA  CBB  108.88  3.000
 86Y  OAZ  CBA  CBB  108.79  3.000
 86Y  CAW  OAZ  CBA  118.81  3.000
 86Y  CAV  CAW  CAX  119.15  3.000
 86Y  CAX  CAW  OAZ  124.43  3.000
 86Y  CAV  CAW  OAZ  116.42  3.000
 86Y  H16  CAX  CAY  118.91  3.000
 86Y  H16  CAX  CAW  121.52  3.000
 86Y  CAY  CAX  CAW  119.57  3.000
 86Y  H17  CAY  CAT  119.70  3.000
 86Y  H17  CAY  CAX  118.45  3.000
 86Y  CAT  CAY  CAX  121.85  3.000
 86Y  H18  CAV  CAU  120.21  3.000
 86Y  H18  CAV  CAW  119.41  3.000
 86Y  CAU  CAV  CAW  120.39  3.000
 86Y  H19  CAU  CAT  120.03  3.000
 86Y  H19  CAU  CAV  118.84  3.000
 86Y  CAT  CAU  CAV  121.12  3.000
 86Y  CAH  CAT  CAU  122.84  3.000
 86Y  CAH  CAT  CAY  119.22  3.000
 86Y  CAU  CAT  CAY  117.93  3.000
 86Y  H20  CAH  CAI  108.82  3.000
 86Y  H20  CAH  OAG  103.67  3.000
 86Y  CAI  CAH  OAG  111.64  3.000
 86Y  H20  CAH  CAT  108.15  3.000
 86Y  CAI  CAH  CAT  113.98  3.000
 86Y  OAG  CAH  CAT  110.00  3.000
 86Y  CAE  OAG  CAH  116.41  3.000
 86Y  CAF  CAE  CAD  121.97  3.000
 86Y  CAF  CAE  OAG  120.20  3.000
 86Y  CAD  CAE  OAG  117.77  3.000
 86Y  H21  CAD  CAC  120.48  3.000
 86Y  H21  CAD  CAE  120.04  3.000
 86Y  CAC  CAD  CAE  119.47  3.000
 86Y  CAB  CAC  OAL  122.68  3.000
 86Y  CAB  CAC  CAD  119.88  3.000
 86Y  OAL  CAC  CAD  117.44  3.000
 86Y  H22  OAL  CAC  110.35  3.000
 86Y  H23  CAB  CAA  119.93  3.000
 86Y  H23  CAB  CAC  120.53  3.000
 86Y  CAA  CAB  CAC  119.54  3.000
 86Y  H24  CAA  CAF  119.88  3.000
 86Y  H24  CAA  CAB  118.07  3.000
 86Y  CAF  CAA  CAB  122.05  3.000
 86Y  CAJ  CAF  CAA  124.08  3.000
 86Y  CAJ  CAF  CAE  118.75  3.000
 86Y  CAA  CAF  CAE  117.08  3.000
 86Y  CAI  CAJ  CAK  124.20  3.000
 86Y  CAK  CAJ  CAF  117.58  3.000
 86Y  CAI  CAJ  CAF  118.21  3.000
 86Y  H27  CAK  H26  108.08  3.000
 86Y  H27  CAK  H25  107.23  3.000
 86Y  H26  CAK  H25  106.77  3.000
 86Y  H27  CAK  CAJ  112.40  3.000
 86Y  H26  CAK  CAJ  111.64  3.000
 86Y  H25  CAK  CAJ  110.46  3.000
 86Y  CAM  CAI  CAJ  125.05  3.000
 86Y  CAJ  CAI  CAH  118.77  3.000
 86Y  CAM  CAI  CAH  116.18  3.000
 86Y  CAR  CAM  CAN  117.41  3.000
 86Y  CAR  CAM  CAI  121.04  3.000
 86Y  CAN  CAM  CAI  121.50  3.000
 86Y  H28  CAN  CAO  118.40  3.000
 86Y  H28  CAN  CAM  120.02  3.000
 86Y  CAO  CAN  CAM  121.57  3.000
 86Y  H29  CAO  CAP  119.77  3.000
 86Y  H29  CAO  CAN  120.13  3.000
 86Y  CAP  CAO  CAN  120.09  3.000
 86Y  CAQ  CAP  OAS  122.81  3.000
 86Y  CAQ  CAP  CAO  119.24  3.000
 86Y  OAS  CAP  CAO  117.95  3.000
 86Y  H30  OAS  CAP  110.39  3.000
 86Y  H31  CAQ  CAR  119.67  3.000
 86Y  H31  CAQ  CAP  120.34  3.000
 86Y  CAR  CAQ  CAP  120.00  3.000
 86Y  H32  CAR  CAQ  118.78  3.000
 86Y  H32  CAR  CAM  119.54  3.000
 86Y  CAQ  CAR  CAM  121.67  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
 86Y  CONST_01  CAT  CAU  CAV  CAW     0.00   0.0  0
 86Y  CONST_02  CAT  CAY  CAX  CAW     0.00   0.0  0
 86Y  CONST_03  CAU  CAV  CAW  CAX     0.00   0.0  0
 86Y  CONST_04  CAU  CAT  CAY  CAX     0.00   0.0  0
 86Y  CONST_05  CAV  CAW  CAX  CAY     0.00   0.0  0
 86Y  CONST_06  CAV  CAU  CAT  CAY     0.00   0.0  0
 86Y  CONST_07  CAB  CAC  CAD  CAE     0.00   0.0  0
 86Y  CONST_08  CAB  CAA  CAF  CAE     0.00   0.0  0
 86Y  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 86Y  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 86Y  CONST_11  CAF  CAA  CAB  CAC     0.00   0.0  0
 86Y  CONST_12  CAF  CAE  CAD  CAC     0.00   0.0  0
 86Y  CONST_13  CAP  CAO  CAN  CAM     0.00   0.0  0
 86Y  CONST_14  CAP  CAQ  CAR  CAM     0.00   0.0  0
 86Y  CONST_15  CAQ  CAP  CAO  CAN     0.00   0.0  0
 86Y  CONST_16  CAQ  CAR  CAM  CAN     0.00   0.0  0
 86Y  CONST_17  CAR  CAM  CAN  CAO     0.00   0.0  0
 86Y  CONST_18  CAR  CAQ  CAP  CAO     0.00   0.0  0
 86Y  CONST_19  CAH  CAT  CAY  CAX   180.00   0.0  0
 86Y  CONST_20  CAH  CAT  CAU  CAV   180.00   0.0  0
 86Y  CONST_21  CAO  CAN  CAM  CAI   180.00   0.0  0
 86Y  CONST_22  CAQ  CAR  CAM  CAI   180.00   0.0  0
 86Y  CONST_23  CAU  CAV  CAW  OAZ   180.00   0.0  0
 86Y  CONST_24  CAY  CAX  CAW  OAZ   180.00   0.0  0
 86Y  CONST_25  OAL  CAC  CAD  CAE   180.00   0.0  0
 86Y  CONST_26  CAA  CAB  CAC  OAL   180.00   0.0  0
 86Y  CONST_27  OAS  CAP  CAO  CAN   180.00   0.0  0
 86Y  CONST_28  CAR  CAQ  CAP  OAS   180.00   0.0  0
 86Y  CONST_29  H19  CAU  CAV  CAW   180.00   0.0  0
 86Y  CONST_30  H17  CAY  CAX  CAW   180.00   0.0  0
 86Y  CONST_31  H18  CAV  CAW  CAX   180.00   0.0  0
 86Y  CONST_32  H16  CAX  CAW  CAV   180.00   0.0  0
 86Y  CONST_33  H21  CAD  CAE  OAG     0.00   0.0  0
 86Y  CONST_34  H24  CAA  CAF  CAE   180.00   0.0  0
 86Y  CONST_35  H23  CAB  CAC  CAD   180.00   0.0  0
 86Y  CONST_36  H28  CAN  CAM  CAI     0.00   0.0  0
 86Y  CONST_37  H32  CAR  CAM  CAI     0.00   0.0  0
 86Y  CONST_38  H29  CAO  CAN  CAM   180.00   0.0  0
 86Y  CONST_39  H31  CAQ  CAR  CAM   180.00   0.0  0
 86Y  Var_01    CBF  CBG  NBC  CBD    36.10  30.0  1
 86Y  Var_02    NBC  CBG  CBF  CBE   -13.36  30.0  1
 86Y  Var_03    CBG  NBC  CBD  CBE   -44.75  30.0  1
 86Y  Var_04    CAD  CAE  OAG  CAH   151.99  30.0  1
 86Y  Var_05    CAN  CAM  CAI  CAH    51.02  30.0  3
 86Y  Var_06    CAF  CAJ  CAI  CAH     4.58  30.0  1
 86Y  Var_07    CAI  CAJ  CAF  CAE    13.96  30.0  1
 86Y  Var_08    CBA  CBB  NBC  CBD  -178.74  30.0  3
 86Y  Var_09    CAV  CAW  OAZ  CBA   176.01  30.0  2
 86Y  Var_10    H25  CAK  CAJ  CAF   -55.58  30.0  3
 86Y  Var_11    OAZ  CBA  CBB  NBC    58.27  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
 86Y  chir_01  CBE  CBH  CBF  CBD  positiv
 86Y  chir_02  CAH  CAT  OAG  CAI  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
 86Y  plan-1  OAZ  0.020
 86Y  plan-1  CAW  0.020
 86Y  plan-1  CAX  0.020
 86Y  plan-1  CAY  0.020
 86Y  plan-1  CAV  0.020
 86Y  plan-1  CAU  0.020
 86Y  plan-1  CAT  0.020
 86Y  plan-1  CAH  0.020
 86Y  plan-1  H16  0.020
 86Y  plan-1  H17  0.020
 86Y  plan-1  H18  0.020
 86Y  plan-1  H19  0.020
 86Y  plan-2  OAG  0.020
 86Y  plan-2  CAE  0.020
 86Y  plan-2  CAD  0.020
 86Y  plan-2  CAC  0.020
 86Y  plan-2  OAL  0.020
 86Y  plan-2  CAB  0.020
 86Y  plan-2  CAA  0.020
 86Y  plan-2  CAF  0.020
 86Y  plan-2  CAJ  0.020
 86Y  plan-2  H21  0.020
 86Y  plan-2  H23  0.020
 86Y  plan-2  H24  0.020
 86Y  plan-3  CAI  0.020
 86Y  plan-3  CAM  0.020
 86Y  plan-3  CAN  0.020
 86Y  plan-3  CAO  0.020
 86Y  plan-3  CAP  0.020
 86Y  plan-3  OAS  0.020
 86Y  plan-3  CAQ  0.020
 86Y  plan-3  CAR  0.020
 86Y  plan-3  H28  0.020
 86Y  plan-3  H29  0.020
 86Y  plan-3  H31  0.020
 86Y  plan-3  H32  0.020

