# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 13:32:19 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(OCCN2C[C@H]([C@@H](O)CO)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)cc1OC
#
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
 3JQ  3JQ  (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one  ligand  71  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3JQ
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
 3JQ  CAB  C   CH3   0  -0.438   -6.6331   2.2285  -1.8838
 3JQ  OAY  O   O2    0  -0.463   -7.2972   1.3528  -0.9959
 3JQ  CBF  C   CR6   0   0.328   -6.5900   0.3545  -0.4389
 3JQ  CAM  C   CR16  0  -0.487   -5.2500   0.1164  -0.6763
 3JQ  CBE  C   CR6   0   0.292   -7.3076  -0.4794   0.4472
 3JQ  OAX  O   O2    0  -0.468   -8.6117  -0.1698   0.6165
 3JQ  CAA  C   CH3   0  -0.435   -9.3731  -0.9899   1.4757
 3JQ  CAK  C   CR16  0  -0.372   -6.6445  -1.5210   1.0624
 3JQ  CAJ  C   CR16  0  -0.398   -5.2876  -1.7660   0.8243
 3JQ  CBD  C   CR6   0   0.397   -4.5932  -0.9481  -0.0461
 3JQ  OAZ  O   O2    0  -0.477   -3.2863  -1.0911  -0.3615
 3JQ  CAR  C   CH2   0  -0.178   -2.5214  -2.0363   0.3560
 3JQ  CAV  C   CH2   0  -0.377   -1.0800  -1.9140  -0.0907
 3JQ  NBL  N   NT    0  -0.476   -0.5100  -0.5840   0.0990
 3JQ  C    C   C     0   0.579   -0.1519  -0.2344   1.3604
 3JQ  O    O   O     0  -0.475   -0.2308  -1.0220   2.2908
 3JQ  CAU  C   CH2   0  -0.345   -0.6559   0.3730  -1.0008
 3JQ  CBJ  C   CH1   0  -0.281    0.6249   1.0343  -1.5029
 3JQ  CBH  C   CH1   0   0.013    1.6885   0.0586  -2.0345
 3JQ  OAG  O   OH1   0  -0.641    2.2361  -0.8007  -1.0673
 3JQ  CAP  C   CH2   0  -0.158    1.1745  -0.7084  -3.2475
 3JQ  OAF  O   OH1   0  -0.666    2.2643  -1.3435  -3.8702
 3JQ  CBK  C   CR16  0  -0.090    1.1932   2.0890  -0.5479
 3JQ  CAT  C   C     0  -0.460    0.2769   3.3293  -0.4045
 3JQ  CAQ  C   C     0  -0.444   -0.1939   3.5489   1.0282
 3JQ  CB   C   C     0  -0.476   -0.7393   2.2568   1.6153
 3JQ  CA   C   CR16  0  -0.231    0.3670   1.1745   1.6323
 3JQ  N    N   NR6   0  -0.587    1.4915   1.5269   0.7733
 3JQ  SBN  S   S     0   1.361    2.9473   1.9059   1.4508
 3JQ  OAD  O   OS    0  -0.635    3.3870   3.2125   0.9860
 3JQ  OAE  O   OS    0  -0.639    2.8625   1.6584   2.8814
 3JQ  CBG  C   CR6   0  -0.128    4.0519   0.7024   0.7622
 3JQ  CAN  C   CR16  0  -0.209    4.7882   1.0242  -0.3631
 3JQ  CBB  C   CR6   0  -0.023    5.5721   0.0309  -0.9274
 3JQ  CLB  CL  CL    0  -0.100    6.4907   0.3870  -2.3450
 3JQ  CAL  C   CR16  0  -0.155    5.6410  -1.2393  -0.3829
 3JQ  CBC  C   CR6   0  -0.026    4.8985  -1.5109   0.7562
 3JQ  CLA  CL  CL    0  -0.100    4.9787  -3.0906   1.4489
 3JQ  CAO  C   CR16  0  -0.187    4.0949  -0.5535   1.3450
 3JQ  H1   H   HCH3  0   0.228   -5.8103   2.7580  -1.3957
 3JQ  H2   H   HCH3  0   0.229   -6.2427   1.7026  -2.7592
 3JQ  H3   H   HCH3  0   0.261   -7.3722   2.9554  -2.2116
 3JQ  H4   H   HCR6  0   0.285   -4.6795   0.7446  -1.3479
 3JQ  H5   H   HCH3  0   0.257  -10.3830  -0.5865   1.4776
 3JQ  H6   H   HCH3  0   0.224   -9.4092  -2.0263   1.1274
 3JQ  H7   H   HCH3  0   0.224   -8.9892  -0.9796   2.5000
 3JQ  H8   H   HCR6  0   0.283   -7.1646  -2.1770   1.7477
 3JQ  H9   H   HCR6  0   0.276   -4.8184  -2.5993   1.3279
 3JQ  H10  H   HCH2  0   0.233   -2.6064  -1.8642   1.4331
 3JQ  H11  H   HCH2  0   0.236   -2.8624  -3.0586   0.1545
 3JQ  H12  H   HCH2  0   0.277   -0.4943  -2.6542   0.4541
 3JQ  H13  H   HCH2  0   0.269   -0.9954  -2.1670  -1.1480
 3JQ  H14  H   HCH2  0   0.285   -1.1072  -0.1742  -1.8246
 3JQ  H15  H   HCH2  0   0.273   -1.3922   1.1396  -0.7540
 3JQ  H16  H   HCH1  0   0.272    0.3037   1.6123  -2.3769
 3JQ  H17  H   HCH1  0   0.231    2.5270   0.6702  -2.3888
 3JQ  H18  H   HOH1  0   0.446    1.5161  -1.2270  -0.5943
 3JQ  H19  H   HCH2  0   0.189    0.4120  -1.4416  -2.9455
 3JQ  H20  H   HCH2  0   0.198    0.6768  -0.0024  -3.9263
 3JQ  H21  H   HOH1  0   0.454    1.9291  -1.8268  -4.6306
 3JQ  H22  H   HCR6  0   0.286    2.1352   2.4112  -0.9920
 3JQ  H23  H   H     0   0.259    0.8091   4.2124  -0.7590
 3JQ  H24  H   H     0   0.243   -0.5957   3.2243  -1.0548
 3JQ  H25  H   H     0   0.229    0.6267   3.9237   1.6459
 3JQ  H26  H   H     0   0.255   -0.9660   4.3188   1.0473
 3JQ  H27  H   H     0   0.275   -1.0854   2.4079   2.6375
 3JQ  H28  H   H     0   0.243   -1.6155   1.9380   1.0475
 3JQ  H29  H   HCR6  0   0.315    0.7459   1.1196   2.6486
 3JQ  H30  H   HCR6  0   0.309    4.7587   2.0137  -0.7974
 3JQ  H31  H   HCR6  0   0.310    6.2622  -2.0008  -0.8332
 3JQ  H32  H   HCR6  0   0.300    3.5198  -0.7885   2.2302

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
 3JQ  CB   CAQ  single    1.520  0.020  1.520
 3JQ  CB   CA   single    1.548  0.020  1.548
 3JQ  OAD  SBN  double    1.455  0.020  1.455
 3JQ  CAB  OAY  single    1.413  0.020  1.413
 3JQ  OAY  CBF  single    1.344  0.020  1.344
 3JQ  OAE  SBN  double    1.454  0.020  1.454
 3JQ  CAQ  CAT  single    1.524  0.020  1.524
 3JQ  CA   N    single    1.458  0.020  1.458
 3JQ  CA   C    single    1.526  0.020  1.526
 3JQ  OAX  CAA  single    1.411  0.020  1.411
 3JQ  OAX  CBE  single    1.351  0.020  1.351
 3JQ  SBN  N    single    1.650  0.020  1.650
 3JQ  SBN  CBG  single    1.773  0.020  1.773
 3JQ  O    C    double    1.222  0.020  1.222
 3JQ  CBF  CBE  aromatic  1.413  0.020  1.413
 3JQ  CBF  CAM  aromatic  1.382  0.020  1.382
 3JQ  CAT  CBK  single    1.549  0.020  1.549
 3JQ  CBE  CAK  aromatic  1.380  0.020  1.380
 3JQ  N    CBK  single    1.466  0.020  1.466
 3JQ  C    NBL  single    1.357  0.020  1.357
 3JQ  CAM  CBD  aromatic  1.401  0.020  1.401
 3JQ  CAK  CAJ  aromatic  1.399  0.020  1.399
 3JQ  CBK  CBJ  single    1.532  0.020  1.532
 3JQ  CBG  CAN  aromatic  1.383  0.020  1.383
 3JQ  CBG  CAO  aromatic  1.385  0.020  1.385
 3JQ  CAN  CBB  aromatic  1.386  0.020  1.386
 3JQ  CBD  CAJ  aromatic  1.382  0.020  1.382
 3JQ  CBD  OAZ  single    1.352  0.020  1.352
 3JQ  NBL  CAV  single    1.459  0.020  1.459
 3JQ  NBL  CAU  single    1.465  0.020  1.465
 3JQ  CAO  CBC  aromatic  1.382  0.020  1.382
 3JQ  OAZ  CAR  single    1.412  0.020  1.412
 3JQ  CBJ  CAU  single    1.526  0.020  1.526
 3JQ  CBJ  CBH  single    1.538  0.020  1.538
 3JQ  CAV  CAR  single    1.514  0.020  1.514
 3JQ  CBB  CLB  single    1.726  0.020  1.726
 3JQ  CBB  CAL  aromatic  1.384  0.020  1.384
 3JQ  CBC  CAL  aromatic  1.387  0.020  1.387
 3JQ  CBC  CLA  single    1.727  0.020  1.727
 3JQ  CBH  OAG  single    1.405  0.020  1.405
 3JQ  CBH  CAP  single    1.525  0.020  1.525
 3JQ  CAP  OAF  single    1.407  0.020  1.407
 3JQ  CAB  H1   single    0.970  0.020  1.090
 3JQ  CAB  H2   single    0.970  0.020  1.090
 3JQ  CAB  H3   single    0.970  0.020  1.090
 3JQ  CAM  H4   single    0.930  0.020  1.080
 3JQ  CAA  H5   single    0.970  0.020  1.090
 3JQ  CAA  H6   single    0.970  0.020  1.090
 3JQ  CAA  H7   single    0.970  0.020  1.090
 3JQ  CAK  H8   single    0.930  0.020  1.080
 3JQ  CAJ  H9   single    0.930  0.020  1.080
 3JQ  CAR  H10  single    0.970  0.020  1.090
 3JQ  CAR  H11  single    0.970  0.020  1.090
 3JQ  CAV  H12  single    0.970  0.020  1.090
 3JQ  CAV  H13  single    0.970  0.020  1.090
 3JQ  CAU  H14  single    0.970  0.020  1.090
 3JQ  CAU  H15  single    0.970  0.020  1.090
 3JQ  CBJ  H16  single    0.970  0.020  1.090
 3JQ  CBH  H17  single    0.970  0.020  1.090
 3JQ  OAG  H18  single    0.850  0.020  0.980
 3JQ  CAP  H19  single    0.970  0.020  1.090
 3JQ  CAP  H20  single    0.970  0.020  1.090
 3JQ  OAF  H21  single    0.850  0.020  0.980
 3JQ  CBK  H22  single    0.970  0.020  1.090
 3JQ  CAT  H23  single    0.970  0.020  1.090
 3JQ  CAT  H24  single    0.970  0.020  1.090
 3JQ  CAQ  H25  single    0.970  0.020  1.090
 3JQ  CAQ  H26  single    0.970  0.020  1.090
 3JQ  CB   H27  single    0.970  0.020  1.090
 3JQ  CB   H28  single    0.970  0.020  1.090
 3JQ  CA   H29  single    0.970  0.020  1.090
 3JQ  CAN  H30  single    0.930  0.020  1.080
 3JQ  CAL  H31  single    0.930  0.020  1.080
 3JQ  CAO  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
 3JQ  H3   CAB  H2   108.84  3.000
 3JQ  H3   CAB  H1   108.80  3.000
 3JQ  H2   CAB  H1   108.76  3.000
 3JQ  H3   CAB  OAY  106.52  3.000
 3JQ  H2   CAB  OAY  111.89  3.000
 3JQ  H1   CAB  OAY  111.92  3.000
 3JQ  CBF  OAY  CAB  118.25  3.000
 3JQ  CBE  CBF  CAM  119.92  3.000
 3JQ  CAM  CBF  OAY  124.54  3.000
 3JQ  CBE  CBF  OAY  115.54  3.000
 3JQ  H4   CAM  CBD  118.24  3.000
 3JQ  H4   CAM  CBF  121.19  3.000
 3JQ  CBD  CAM  CBF  120.57  3.000
 3JQ  CAK  CBE  OAX  125.52  3.000
 3JQ  CAK  CBE  CBF  118.77  3.000
 3JQ  OAX  CBE  CBF  115.70  3.000
 3JQ  CAA  OAX  CBE  117.65  3.000
 3JQ  H7   CAA  H6   108.58  3.000
 3JQ  H7   CAA  H5   108.71  3.000
 3JQ  H6   CAA  H5   108.74  3.000
 3JQ  H7   CAA  OAX  112.05  3.000
 3JQ  H6   CAA  OAX  112.00  3.000
 3JQ  H5   CAA  OAX  106.66  3.000
 3JQ  H8   CAK  CAJ  117.90  3.000
 3JQ  H8   CAK  CBE  120.61  3.000
 3JQ  CAJ  CAK  CBE  121.49  3.000
 3JQ  H9   CAJ  CBD  122.12  3.000
 3JQ  H9   CAJ  CAK  118.47  3.000
 3JQ  CBD  CAJ  CAK  119.40  3.000
 3JQ  OAZ  CBD  CAJ  124.77  3.000
 3JQ  OAZ  CBD  CAM  115.39  3.000
 3JQ  CAJ  CBD  CAM  119.85  3.000
 3JQ  CAR  OAZ  CBD  118.42  3.000
 3JQ  H11  CAR  H10  107.67  3.000
 3JQ  H11  CAR  CAV  108.49  3.000
 3JQ  H10  CAR  CAV  110.59  3.000
 3JQ  H11  CAR  OAZ  111.25  3.000
 3JQ  H10  CAR  OAZ  110.66  3.000
 3JQ  CAV  CAR  OAZ  108.16  3.000
 3JQ  H13  CAV  H12  106.58  3.000
 3JQ  H13  CAV  NBL  107.89  3.000
 3JQ  H12  CAV  NBL  110.12  3.000
 3JQ  H13  CAV  CAR  109.95  3.000
 3JQ  H12  CAV  CAR  108.02  3.000
 3JQ  NBL  CAV  CAR  114.03  3.000
 3JQ  CAU  NBL  C    123.76  3.000
 3JQ  CAU  NBL  CAV  117.31  3.000
 3JQ  C    NBL  CAV  117.30  3.000
 3JQ  CA   C    O    118.79  3.000
 3JQ  O    C    NBL  121.65  3.000
 3JQ  CA   C    NBL  119.56  3.000
 3JQ  H15  CAU  H14  104.17  3.000
 3JQ  H15  CAU  CBJ  109.65  3.000
 3JQ  H14  CAU  CBJ  108.49  3.000
 3JQ  H15  CAU  NBL  110.88  3.000
 3JQ  H14  CAU  NBL  106.35  3.000
 3JQ  CBJ  CAU  NBL  116.51  3.000
 3JQ  H16  CBJ  CBK  104.05  3.000
 3JQ  H16  CBJ  CBH  105.16  3.000
 3JQ  CBK  CBJ  CBH  113.30  3.000
 3JQ  H16  CBJ  CAU  104.18  3.000
 3JQ  CBH  CBJ  CAU  114.78  3.000
 3JQ  CBK  CBJ  CAU  113.86  3.000
 3JQ  H17  CBH  CAP  106.34  3.000
 3JQ  H17  CBH  OAG  105.40  3.000
 3JQ  CAP  CBH  OAG  111.81  3.000
 3JQ  H17  CBH  CBJ  106.66  3.000
 3JQ  CAP  CBH  CBJ  111.16  3.000
 3JQ  OAG  CBH  CBJ  114.81  3.000
 3JQ  H18  OAG  CBH  108.55  3.000
 3JQ  H20  CAP  H19  106.50  3.000
 3JQ  H20  CAP  OAF  111.57  3.000
 3JQ  H19  CAP  OAF  110.95  3.000
 3JQ  H20  CAP  CBH  108.72  3.000
 3JQ  H19  CAP  CBH  110.52  3.000
 3JQ  OAF  CAP  CBH  108.55  3.000
 3JQ  H21  OAF  CAP  107.88  3.000
 3JQ  H22  CBK  N    107.73  3.000
 3JQ  H22  CBK  CAT  108.20  3.000
 3JQ  N    CBK  CAT  110.11  3.000
 3JQ  H22  CBK  CBJ  105.67  3.000
 3JQ  N    CBK  CBJ  111.91  3.000
 3JQ  CAT  CBK  CBJ  112.93  3.000
 3JQ  H24  CAT  H23  105.90  3.000
 3JQ  H24  CAT  CAQ  109.06  3.000
 3JQ  H23  CAT  CAQ  109.86  3.000
 3JQ  H24  CAT  CBK  109.89  3.000
 3JQ  H23  CAT  CBK  109.25  3.000
 3JQ  CAQ  CAT  CBK  112.66  3.000
 3JQ  H26  CAQ  H25  106.23  3.000
 3JQ  H26  CAQ  CB   109.83  3.000
 3JQ  H25  CAQ  CB   110.02  3.000
 3JQ  H26  CAQ  CAT  109.69  3.000
 3JQ  H25  CAQ  CAT  110.41  3.000
 3JQ  CB   CAQ  CAT  110.57  3.000
 3JQ  H28  CB   H27  105.87  3.000
 3JQ  H28  CB   CA   112.04  3.000
 3JQ  H27  CB   CA   108.28  3.000
 3JQ  H28  CB   CAQ  109.59  3.000
 3JQ  H27  CB   CAQ  111.00  3.000
 3JQ  CA   CB   CAQ  110.01  3.000
 3JQ  H29  CA   N    107.13  3.000
 3JQ  H29  CA   CB   107.16  3.000
 3JQ  N    CA   CB   112.07  3.000
 3JQ  H29  CA   C    103.81  3.000
 3JQ  N    CA   C    112.36  3.000
 3JQ  CB   CA   C    113.62  3.000
 3JQ  SBN  N    CA   119.60  3.000
 3JQ  SBN  N    CBK  117.48  3.000
 3JQ  CA   N    CBK  117.81  3.000
 3JQ  CBG  SBN  OAE  107.63  3.000
 3JQ  CBG  SBN  OAD  107.29  3.000
 3JQ  OAE  SBN  OAD  118.99  3.000
 3JQ  CBG  SBN  N    103.56  3.000
 3JQ  OAE  SBN  N    108.27  3.000
 3JQ  OAD  SBN  N    109.98  3.000
 3JQ  CAO  CBG  CAN  122.47  3.000
 3JQ  CAO  CBG  SBN  118.13  3.000
 3JQ  CAN  CBG  SBN  119.33  3.000
 3JQ  H30  CAN  CBB  120.53  3.000
 3JQ  H30  CAN  CBG  121.70  3.000
 3JQ  CBB  CAN  CBG  117.76  3.000
 3JQ  CAL  CBB  CLB  119.08  3.000
 3JQ  CAL  CBB  CAN  121.74  3.000
 3JQ  CLB  CBB  CAN  119.18  3.000
 3JQ  H31  CAL  CBC  120.79  3.000
 3JQ  H31  CAL  CBB  120.76  3.000
 3JQ  CBC  CAL  CBB  118.45  3.000
 3JQ  CAO  CBC  CLA  119.34  3.000
 3JQ  CLA  CBC  CAL  118.94  3.000
 3JQ  CAO  CBC  CAL  121.72  3.000
 3JQ  H32  CAO  CBC  120.50  3.000
 3JQ  H32  CAO  CBG  121.66  3.000
 3JQ  CBC  CAO  CBG  117.84  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
 3JQ  CONST_01  CAJ  CAK  CBE  CBF     0.00   0.0  0
 3JQ  CONST_02  CAJ  CBD  CAM  CBF     0.00   0.0  0
 3JQ  CONST_03  CAK  CBE  CBF  CAM     0.00   0.0  0
 3JQ  CONST_04  CAK  CAJ  CBD  CAM     0.00   0.0  0
 3JQ  CONST_05  CBD  CAM  CBF  CBE     0.00   0.0  0
 3JQ  CONST_06  CBD  CAJ  CAK  CBE     0.00   0.0  0
 3JQ  CONST_07  CAL  CBB  CAN  CBG     0.00   0.0  0
 3JQ  CONST_08  CAL  CBC  CAO  CBG     0.00   0.0  0
 3JQ  CONST_09  CBC  CAO  CBG  CAN     0.00   0.0  0
 3JQ  CONST_10  CBC  CAL  CBB  CAN     0.00   0.0  0
 3JQ  CONST_11  CAO  CBG  CAN  CBB     0.00   0.0  0
 3JQ  CONST_12  CAO  CBC  CAL  CBB     0.00   0.0  0
 3JQ  CONST_13  CA   C    NBL  CAU     0.00   0.0  0
 3JQ  CONST_14  CAK  CBE  CBF  OAY   180.00   0.0  0
 3JQ  CONST_15  CBD  CAM  CBF  OAY   180.00   0.0  0
 3JQ  CONST_16  OAZ  CBD  CAM  CBF   180.00   0.0  0
 3JQ  CONST_17  OAX  CBE  CBF  CAM   180.00   0.0  0
 3JQ  CONST_18  CAJ  CAK  CBE  OAX   180.00   0.0  0
 3JQ  CONST_19  OAZ  CBD  CAJ  CAK   180.00   0.0  0
 3JQ  CONST_20  CBB  CAN  CBG  SBN   180.00   0.0  0
 3JQ  CONST_21  CBC  CAO  CBG  SBN   180.00   0.0  0
 3JQ  CONST_22  CLB  CBB  CAN  CBG   180.00   0.0  0
 3JQ  CONST_23  CLA  CBC  CAO  CBG   180.00   0.0  0
 3JQ  CONST_24  CLA  CBC  CAL  CBB   180.00   0.0  0
 3JQ  CONST_25  CBC  CAL  CBB  CLB   180.00   0.0  0
 3JQ  CONST_26  CA   C    NBL  CAV   180.00   0.0  0
 3JQ  CONST_27  CAU  NBL  C    O     180.00   0.0  0
 3JQ  CONST_28  H8   CAK  CBE  CBF   180.00   0.0  0
 3JQ  CONST_29  H9   CAJ  CBD  CAM   180.00   0.0  0
 3JQ  CONST_30  H4   CAM  CBF  CBE   180.00   0.0  0
 3JQ  CONST_31  H32  CAO  CBG  CAN   180.00   0.0  0
 3JQ  CONST_32  H31  CAL  CBB  CAN   180.00   0.0  0
 3JQ  CONST_33  H30  CAN  CBB  CAL   180.00   0.0  0
 3JQ  CONST_34  O    C    NBL  CAV     0.00   0.0  0
 3JQ  Var_01    CBJ  CAU  NBL  C      68.28  30.0  3
 3JQ  Var_02    CB   CAQ  CAT  CBK   -48.90  30.0  1
 3JQ  Var_03    CA   CB   CAQ  CAT    60.63  30.0  1
 3JQ  Var_04    CBG  SBN  N    CBK   -85.26  30.0  2
 3JQ  Var_05    CAN  CBG  SBN  N      95.03  30.0  2
 3JQ  Var_06    CBE  CBF  OAY  CAB   179.51  30.0  2
 3JQ  Var_07    CAK  CBE  OAX  CAA    -1.16  30.0  2
 3JQ  Var_08    C    NBL  CAV  CAR    76.53  30.0  1
 3JQ  Var_09    CAV  CAR  OAZ  CBD  -174.80  30.0  3
 3JQ  Var_10    NBL  CAV  CAR  OAZ    58.04  30.0  1
 3JQ  Var_11    H1   CAB  OAY  CBF   -60.86  30.0  3
 3JQ  Var_12    H5   CAA  OAX  CBE  -179.79  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
 3JQ  chir_01  CBJ  CBK  CAU  CBH  positiv
 3JQ  chir_02  CBH  OAG  CBJ  CAP  positiv
 3JQ  chir_03  CBK  N    CAT  CBJ  positiv
 3JQ  chir_04  CA   N    CB   C    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
 3JQ  plan-1  OAY  0.020
 3JQ  plan-1  CBF  0.020
 3JQ  plan-1  CAM  0.020
 3JQ  plan-1  CBE  0.020
 3JQ  plan-1  OAX  0.020
 3JQ  plan-1  CAK  0.020
 3JQ  plan-1  CAJ  0.020
 3JQ  plan-1  CBD  0.020
 3JQ  plan-1  OAZ  0.020
 3JQ  plan-1  H4   0.020
 3JQ  plan-1  H8   0.020
 3JQ  plan-1  H9   0.020
 3JQ  plan-2  SBN  0.020
 3JQ  plan-2  CBG  0.020
 3JQ  plan-2  CAN  0.020
 3JQ  plan-2  CBB  0.020
 3JQ  plan-2  CLB  0.020
 3JQ  plan-2  CAL  0.020
 3JQ  plan-2  CBC  0.020
 3JQ  plan-2  CLA  0.020
 3JQ  plan-2  CAO  0.020
 3JQ  plan-2  H30  0.020
 3JQ  plan-2  H31  0.020
 3JQ  plan-2  H32  0.020
 3JQ  plan-3  CAV  0.020
 3JQ  plan-3  NBL  0.020
 3JQ  plan-3  C    0.020
 3JQ  plan-3  O    0.020
 3JQ  plan-3  CAU  0.020
 3JQ  plan-3  CA   0.020

