# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:22:16 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)c3C2)c5ccccc15
#
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
 6RB  6RB  1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide  ligand  65  35  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6RB
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
 6RB  CAA  C  CH3   0  -0.435    8.8771   0.6218  -0.6603
 6RB  OAX  O  O2    0  -0.462    7.9419  -0.0811   0.1329
 6RB  CBB  C  CR6   0   0.341    6.6944  -0.2407  -0.3380
 6RB  CAL  C  CR16  0  -0.402    6.2624   0.1989  -1.5623
 6RB  CAK  C  CR16  0  -0.315    4.9265  -0.0199  -1.9539
 6RB  CBG  C  CR66  0  -0.018    5.7920  -0.9240   0.5344
 6RB  CAN  C  CR16  0  -0.285    6.2120  -1.4048   1.7960
 6RB  CAH  C  CR16  0  -0.259    5.3384  -2.0627   2.6203
 6RB  CAG  C  CR16  0  -0.246    4.0058  -2.2636   2.2188
 6RB  CAM  C  CR16  0  -0.328    3.5723  -1.8021   1.0047
 6RB  CBF  C  CR66  0   0.098    4.4477  -1.1249   0.1221
 6RB  CBA  C  CR6   0   0.072    4.0181  -0.6587  -1.1561
 6RB  CAT  C  CH2   0  -0.378    2.6089  -0.8691  -1.6357
 6RB  NBH  N  NT    0  -0.423    1.6149  -0.1673  -0.8414
 6RB  CAU  C  CH2   0  -0.326    0.2765  -0.5821  -1.2358
 6RB  CBD  C  CR5   0  -0.178   -0.7346   0.2233  -0.4953
 6RB  CAQ  C  CH2   0  -0.289    1.7833   1.2751  -0.8672
 6RB  CAP  C  CH2   0  -0.511    0.9691   1.9382   0.2428
 6RB  CBE  C  CR5   0   0.437   -0.3983   1.3660   0.1851
 6RB  NBI  N  NR5   0  -0.347   -1.5311   1.8344   0.7534
 6RB  CAR  C  CH2   0  -0.347   -1.6965   3.0602   1.5001
 6RB  CAO  C  CH2   0  -0.143   -2.0956   4.2070   0.5826
 6RB  OAC  O  OH1   0  -0.666   -2.2416   5.3522   1.3846
 6RB  NAV  N  N     0  -0.311   -2.5806   1.0812   0.4666
 6RB  CBC  C  CR5   0   0.117   -2.1188   0.0947  -0.2891
 6RB  CAY  C  C     0   0.521   -3.0069  -0.9634  -0.8098
 6RB  OAB  O  O     0  -0.495   -2.5734  -1.8518  -1.5351
 6RB  NAW  N  NH1   0  -0.649   -4.2923  -0.8768  -0.4405
 6RB  CAS  C  CH2   0  -0.312   -5.2945  -1.8253  -0.8874
 6RB  CAZ  C  CR6   0   0.047   -6.6450  -1.4191  -0.3667
 6RB  CAI  C  CR16  0  -0.288   -7.1216  -1.9267   0.8386
 6RB  CAE  C  CR16  0  -0.241   -8.3548  -1.5271   1.3361
 6RB  CAD  C  CR16  0  -0.263   -9.1235  -0.6095   0.6326
 6RB  CAF  C  CR16  0  -0.242   -8.6545  -0.0951  -0.5697
 6RB  CAJ  C  CR16  0  -0.285   -7.4221  -0.4982  -1.0647
 6RB  H1   H  HCH3  0   0.230    9.0720   0.1130  -1.6078
 6RB  H2   H  HCH3  0   0.230    8.5450   1.6416  -0.8695
 6RB  H3   H  HCH3  0   0.261    9.7998   0.6631  -0.0871
 6RB  H4   H  HCR6  0   0.279    6.9213   0.7207  -2.2426
 6RB  H5   H  HCR6  0   0.254    4.6165   0.3435  -2.9265
 6RB  H6   H  HCR6  0   0.254    7.2341  -1.2569   2.1157
 6RB  H7   H  HCR6  0   0.256    5.6731  -2.4287   3.5820
 6RB  H8   H  HCR6  0   0.256    3.3186  -2.7812   2.8757
 6RB  H9   H  HCR6  0   0.255    2.5392  -1.9396   0.7200
 6RB  H10  H  HCH2  0   0.229    2.5526  -0.5840  -2.6999
 6RB  H11  H  HCH2  0   0.246    2.3640  -1.9362  -1.5986
 6RB  H13  H  HCH2  0   0.210    0.1186  -0.4715  -2.3226
 6RB  H14  H  HCH2  0   0.249    0.1606  -1.6458  -1.0160
 6RB  H15  H  HCH2  0   0.258    2.8358   1.5114  -0.7176
 6RB  H16  H  HCH2  0   0.205    1.4929   1.7042  -1.8412
 6RB  H17  H  HCH2  0   0.262    1.4296   1.7421   1.2148
 6RB  H18  H  HCH2  0   0.259    0.9686   3.0209   0.0972
 6RB  H19  H  HCH2  0   0.279   -2.4555   2.8937   2.2637
 6RB  H20  H  HCH2  0   0.270   -0.7560   3.2844   2.0039
 6RB  H21  H  HCH2  0   0.205   -1.3233   4.3368  -0.1861
 6RB  H22  H  HCH2  0   0.208   -3.0257   3.9426   0.0651
 6RB  H23  H  HOH1  0   0.461   -2.4502   6.0957   0.8121
 6RB  H24  H  HNH1  0   0.406   -4.5747  -0.1091   0.1492
 6RB  H25  H  HCH2  0   0.254   -5.3089  -1.8614  -1.9794
 6RB  H26  H  HCH2  0   0.254   -5.0428  -2.8295  -0.5379
 6RB  H27  H  HCR6  0   0.255   -6.5244  -2.6425   1.3909
 6RB  H28  H  HCR6  0   0.258   -8.7146  -1.9343   2.2721
 6RB  H29  H  HCR6  0   0.258  -10.0866  -0.2994   1.0169
 6RB  H30  H  HCR6  0   0.258   -9.2498   0.6191  -1.1234
 6RB  H31  H  HCR6  0   0.254   -7.0649  -0.0972  -2.0060

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
 6RB  CAI  CAE  aromatic  1.388  0.020  1.388
 6RB  CAI  CAZ  aromatic  1.392  0.020  1.392
 6RB  CAE  CAD  aromatic  1.388  0.020  1.388
 6RB  CAS  CAZ  single    1.503  0.020  1.503
 6RB  CAS  NAW  single    1.450  0.020  1.450
 6RB  CAZ  CAJ  aromatic  1.393  0.020  1.393
 6RB  CAD  CAF  aromatic  1.389  0.020  1.389
 6RB  NAW  CAY  single    1.340  0.020  1.340
 6RB  CAJ  CAF  aromatic  1.388  0.020  1.388
 6RB  OAB  CAY  double    1.226  0.020  1.226
 6RB  CAY  CBC  single    1.476  0.020  1.476
 6RB  CBC  NAV  aromatic  1.326  0.020  1.326
 6RB  CBC  CBD  aromatic  1.405  0.020  1.405
 6RB  NAV  NBI  aromatic  1.323  0.020  1.323
 6RB  OAC  CAO  single    1.406  0.020  1.406
 6RB  CAO  CAR  single    1.522  0.020  1.522
 6RB  CBD  CAU  single    1.490  0.020  1.490
 6RB  CBD  CBE  aromatic  1.372  0.020  1.372
 6RB  NBI  CAR  single    1.445  0.020  1.445
 6RB  NBI  CBE  aromatic  1.351  0.020  1.351
 6RB  CAU  NBH  single    1.456  0.020  1.456
 6RB  CBE  CAP  single    1.483  0.020  1.483
 6RB  NBH  CAT  single    1.453  0.020  1.453
 6RB  NBH  CAQ  single    1.452  0.020  1.452
 6RB  CAT  CBA  single    1.503  0.020  1.503
 6RB  CAK  CBA  aromatic  1.367  0.020  1.367
 6RB  CAK  CAL  aromatic  1.409  0.020  1.409
 6RB  CAP  CAQ  single    1.528  0.020  1.528
 6RB  CBA  CBF  aromatic  1.427  0.020  1.427
 6RB  CAL  CBB  aromatic  1.371  0.020  1.371
 6RB  CBF  CBG  aromatic  1.420  0.020  1.420
 6RB  CBF  CAM  aromatic  1.416  0.020  1.416
 6RB  CBB  CBG  aromatic  1.429  0.020  1.429
 6RB  CBB  OAX  single    1.343  0.020  1.343
 6RB  CAA  OAX  single    1.413  0.020  1.413
 6RB  CBG  CAN  aromatic  1.414  0.020  1.414
 6RB  CAM  CAG  aromatic  1.369  0.020  1.369
 6RB  CAN  CAH  aromatic  1.369  0.020  1.369
 6RB  CAG  CAH  aromatic  1.406  0.020  1.406
 6RB  CAA  H1   single    0.970  0.020  1.090
 6RB  CAA  H2   single    0.970  0.020  1.090
 6RB  CAA  H3   single    0.970  0.020  1.090
 6RB  CAL  H4   single    0.930  0.020  1.080
 6RB  CAK  H5   single    0.930  0.020  1.080
 6RB  CAN  H6   single    0.930  0.020  1.080
 6RB  CAH  H7   single    0.930  0.020  1.080
 6RB  CAG  H8   single    0.930  0.020  1.080
 6RB  CAM  H9   single    0.930  0.020  1.080
 6RB  CAT  H10  single    0.970  0.020  1.090
 6RB  CAT  H11  single    0.970  0.020  1.090
 6RB  CAU  H13  single    0.970  0.020  1.090
 6RB  CAU  H14  single    0.970  0.020  1.090
 6RB  CAQ  H15  single    0.970  0.020  1.090
 6RB  CAQ  H16  single    0.970  0.020  1.090
 6RB  CAP  H17  single    0.970  0.020  1.090
 6RB  CAP  H18  single    0.970  0.020  1.090
 6RB  CAR  H19  single    0.970  0.020  1.090
 6RB  CAR  H20  single    0.970  0.020  1.090
 6RB  CAO  H21  single    0.970  0.020  1.090
 6RB  CAO  H22  single    0.970  0.020  1.090
 6RB  OAC  H23  single    0.850  0.020  0.980
 6RB  NAW  H24  single    0.860  0.020  1.020
 6RB  CAS  H25  single    0.970  0.020  1.090
 6RB  CAS  H26  single    0.970  0.020  1.090
 6RB  CAI  H27  single    0.930  0.020  1.080
 6RB  CAE  H28  single    0.930  0.020  1.080
 6RB  CAD  H29  single    0.930  0.020  1.080
 6RB  CAF  H30  single    0.930  0.020  1.080
 6RB  CAJ  H31  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
 6RB  H3   CAA  H2   108.87  3.000
 6RB  H3   CAA  H1   108.87  3.000
 6RB  H2   CAA  H1   108.82  3.000
 6RB  H3   CAA  OAX  106.54  3.000
 6RB  H2   CAA  OAX  111.74  3.000
 6RB  H1   CAA  OAX  111.90  3.000
 6RB  CBB  OAX  CAA  118.49  3.000
 6RB  CBG  CBB  CAL  119.97  3.000
 6RB  CBG  CBB  OAX  115.43  3.000
 6RB  CAL  CBB  OAX  124.60  3.000
 6RB  H4   CAL  CAK  118.54  3.000
 6RB  H4   CAL  CBB  121.64  3.000
 6RB  CAK  CAL  CBB  119.82  3.000
 6RB  H5   CAK  CBA  119.36  3.000
 6RB  H5   CAK  CAL  117.94  3.000
 6RB  CBA  CAK  CAL  122.69  3.000
 6RB  CBF  CBG  CAN  119.48  3.000
 6RB  CAN  CBG  CBB  121.31  3.000
 6RB  CBF  CBG  CBB  119.21  3.000
 6RB  H6   CAN  CAH  119.40  3.000
 6RB  H6   CAN  CBG  119.88  3.000
 6RB  CAH  CAN  CBG  120.73  3.000
 6RB  H7   CAH  CAG  119.90  3.000
 6RB  H7   CAH  CAN  120.01  3.000
 6RB  CAG  CAH  CAN  120.08  3.000
 6RB  H8   CAG  CAM  119.88  3.000
 6RB  H8   CAG  CAH  119.78  3.000
 6RB  CAM  CAG  CAH  120.33  3.000
 6RB  H9   CAM  CBF  119.20  3.000
 6RB  H9   CAM  CAG  119.57  3.000
 6RB  CBF  CAM  CAG  121.22  3.000
 6RB  CBA  CBF  CAM  121.92  3.000
 6RB  CAM  CBF  CBG  118.16  3.000
 6RB  CBA  CBF  CBG  119.92  3.000
 6RB  CAT  CBA  CBF  121.49  3.000
 6RB  CBF  CBA  CAK  118.38  3.000
 6RB  CAT  CBA  CAK  120.13  3.000
 6RB  H11  CAT  H10  105.85  3.000
 6RB  H11  CAT  NBH  107.40  3.000
 6RB  H10  CAT  NBH  111.57  3.000
 6RB  H11  CAT  CBA  109.58  3.000
 6RB  H10  CAT  CBA  108.63  3.000
 6RB  NBH  CAT  CBA  113.53  3.000
 6RB  CAQ  NBH  CAU  112.63  3.000
 6RB  CAQ  NBH  CAT  112.99  3.000
 6RB  CAU  NBH  CAT  110.07  3.000
 6RB  H14  CAU  H13  106.29  3.000
 6RB  H14  CAU  CBD  110.76  3.000
 6RB  H13  CAU  CBD  109.77  3.000
 6RB  H14  CAU  NBH  108.70  3.000
 6RB  H13  CAU  NBH  111.70  3.000
 6RB  CBD  CAU  NBH  109.59  3.000
 6RB  CBC  CBD  CBE  104.18  3.000
 6RB  CBE  CBD  CAU  122.04  3.000
 6RB  CBC  CBD  CAU  133.78  3.000
 6RB  H16  CAQ  H15  106.93  3.000
 6RB  H16  CAQ  CAP  109.41  3.000
 6RB  H15  CAQ  CAP  108.73  3.000
 6RB  H16  CAQ  NBH  111.80  3.000
 6RB  H15  CAQ  NBH  108.97  3.000
 6RB  CAP  CAQ  NBH  110.87  3.000
 6RB  H18  CAP  H17  107.24  3.000
 6RB  H18  CAP  CBE  112.13  3.000
 6RB  H17  CAP  CBE  110.71  3.000
 6RB  H18  CAP  CAQ  109.48  3.000
 6RB  H17  CAP  CAQ  110.10  3.000
 6RB  CBE  CAP  CAQ  107.19  3.000
 6RB  NBI  CBE  CAP  128.52  3.000
 6RB  CAP  CBE  CBD  124.51  3.000
 6RB  NBI  CBE  CBD  106.97  3.000
 6RB  NAV  NBI  CAR  120.27  3.000
 6RB  CAR  NBI  CBE  127.41  3.000
 6RB  NAV  NBI  CBE  112.12  3.000
 6RB  H20  CAR  H19  107.97  3.000
 6RB  H20  CAR  CAO  110.48  3.000
 6RB  H19  CAR  CAO  110.79  3.000
 6RB  H20  CAR  NBI  108.33  3.000
 6RB  H19  CAR  NBI  108.21  3.000
 6RB  CAO  CAR  NBI  110.96  3.000
 6RB  H22  CAO  H21  107.15  3.000
 6RB  H22  CAO  OAC  112.18  3.000
 6RB  H21  CAO  OAC  112.11  3.000
 6RB  H22  CAO  CAR  108.97  3.000
 6RB  H21  CAO  CAR  109.08  3.000
 6RB  OAC  CAO  CAR  107.29  3.000
 6RB  H23  OAC  CAO  108.23  3.000
 6RB  CBC  NAV  NBI  105.71  3.000
 6RB  CAY  CBC  NAV  121.66  3.000
 6RB  NAV  CBC  CBD  111.02  3.000
 6RB  CAY  CBC  CBD  127.33  3.000
 6RB  NAW  CAY  OAB  123.30  3.000
 6RB  OAB  CAY  CBC  121.02  3.000
 6RB  NAW  CAY  CBC  115.69  3.000
 6RB  H24  NAW  CAS  118.98  3.000
 6RB  H24  NAW  CAY  118.62  3.000
 6RB  CAS  NAW  CAY  122.38  3.000
 6RB  H26  CAS  H25  106.99  3.000
 6RB  H26  CAS  CAZ  110.15  3.000
 6RB  H25  CAS  CAZ  110.07  3.000
 6RB  H26  CAS  NAW  110.08  3.000
 6RB  H25  CAS  NAW  109.80  3.000
 6RB  CAZ  CAS  NAW  109.71  3.000
 6RB  CAJ  CAZ  CAI  118.96  3.000
 6RB  CAJ  CAZ  CAS  120.42  3.000
 6RB  CAI  CAZ  CAS  120.59  3.000
 6RB  H27  CAI  CAE  119.80  3.000
 6RB  H27  CAI  CAZ  119.58  3.000
 6RB  CAE  CAI  CAZ  120.62  3.000
 6RB  H28  CAE  CAD  120.18  3.000
 6RB  H28  CAE  CAI  119.79  3.000
 6RB  CAD  CAE  CAI  120.03  3.000
 6RB  H29  CAD  CAF  120.11  3.000
 6RB  H29  CAD  CAE  120.14  3.000
 6RB  CAF  CAD  CAE  119.75  3.000
 6RB  H30  CAF  CAJ  119.84  3.000
 6RB  H30  CAF  CAD  120.09  3.000
 6RB  CAJ  CAF  CAD  120.06  3.000
 6RB  H31  CAJ  CAF  119.68  3.000
 6RB  H31  CAJ  CAZ  119.75  3.000
 6RB  CAF  CAJ  CAZ  120.58  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
 6RB  CONST_01  CBA  CAK  CAL  CBB     0.00   0.0  0
 6RB  CONST_02  CBA  CBF  CBG  CBB     0.00   0.0  0
 6RB  CONST_03  CAM  CBF  CBG  CBB   180.00   0.0  0
 6RB  CONST_04  CAH  CAN  CBG  CBB   180.00   0.0  0
 6RB  CONST_05  CBF  CBA  CAK  CAL     0.00   0.0  0
 6RB  CONST_06  CBF  CBG  CBB  CAL     0.00   0.0  0
 6RB  CONST_07  CAN  CBG  CBB  CAL   180.00   0.0  0
 6RB  CONST_08  CBG  CBF  CBA  CAK     0.00   0.0  0
 6RB  CONST_09  CAM  CBF  CBA  CAK   180.00   0.0  0
 6RB  CONST_10  CBG  CBB  CAL  CAK     0.00   0.0  0
 6RB  CONST_11  CAG  CAM  CBF  CBG     0.00   0.0  0
 6RB  CONST_12  CAG  CAH  CAN  CBG     0.00   0.0  0
 6RB  CONST_13  CBA  CBF  CBG  CAN   180.00   0.0  0
 6RB  CONST_14  CAM  CBF  CBG  CAN     0.00   0.0  0
 6RB  CONST_15  CAM  CAG  CAH  CAN     0.00   0.0  0
 6RB  CONST_16  CBF  CBG  CAN  CAH     0.00   0.0  0
 6RB  CONST_17  CBF  CAM  CAG  CAH     0.00   0.0  0
 6RB  CONST_18  CBA  CBF  CAM  CAG   180.00   0.0  0
 6RB  CONST_19  NBI  NAV  CBC  CBD     0.00   0.0  0
 6RB  CONST_20  NAV  NBI  CBE  CBD     0.00   0.0  0
 6RB  CONST_21  NAV  CBC  CBD  CBE     0.00   0.0  0
 6RB  CONST_22  CBC  NAV  NBI  CBE     0.00   0.0  0
 6RB  CONST_23  CBC  CBD  CBE  NBI     0.00   0.0  0
 6RB  CONST_24  CAD  CAE  CAI  CAZ     0.00   0.0  0
 6RB  CONST_25  CAD  CAF  CAJ  CAZ     0.00   0.0  0
 6RB  CONST_26  CAF  CAD  CAE  CAI     0.00   0.0  0
 6RB  CONST_27  CAF  CAJ  CAZ  CAI     0.00   0.0  0
 6RB  CONST_28  CAJ  CAZ  CAI  CAE     0.00   0.0  0
 6RB  CONST_29  CAJ  CAF  CAD  CAE     0.00   0.0  0
 6RB  CONST_30  CAK  CAL  CBB  OAX   180.00   0.0  0
 6RB  CONST_31  CBF  CBG  CBB  OAX   180.00   0.0  0
 6RB  CONST_32  CAN  CBG  CBB  OAX     0.00   0.0  0
 6RB  CONST_33  CAT  CBA  CAK  CAL   180.00   0.0  0
 6RB  CONST_34  CAT  CBA  CBF  CBG   180.00   0.0  0
 6RB  CONST_35  CAT  CBA  CBF  CAM     0.00   0.0  0
 6RB  CONST_36  CAY  CBC  CBD  CAU     0.00   0.0  0
 6RB  CONST_37  CAR  NBI  CBE  CBD   180.00   0.0  0
 6RB  CONST_38  CAR  NBI  CBE  CAP     0.00   0.0  0
 6RB  CONST_39  CAY  CBC  CBD  CBE   180.00   0.0  0
 6RB  CONST_40  CAY  CBC  NAV  NBI   180.00   0.0  0
 6RB  CONST_41  CBC  NAV  NBI  CAR   180.00   0.0  0
 6RB  CONST_42  CAE  CAI  CAZ  CAS   180.00   0.0  0
 6RB  CONST_43  CAF  CAJ  CAZ  CAS   180.00   0.0  0
 6RB  CONST_44  H5   CAK  CAL  CBB   180.00   0.0  0
 6RB  CONST_45  H6   CAN  CBG  CBB     0.00   0.0  0
 6RB  CONST_46  H9   CAM  CBF  CBG   180.00   0.0  0
 6RB  CONST_47  H4   CAL  CBB  CBG   180.00   0.0  0
 6RB  CONST_48  H7   CAH  CAN  CBG   180.00   0.0  0
 6RB  CONST_49  H8   CAG  CAH  CAN   180.00   0.0  0
 6RB  CONST_50  H28  CAE  CAI  CAZ   180.00   0.0  0
 6RB  CONST_51  H30  CAF  CAJ  CAZ   180.00   0.0  0
 6RB  CONST_52  H29  CAD  CAE  CAI   180.00   0.0  0
 6RB  CONST_53  H31  CAJ  CAZ  CAI   180.00   0.0  0
 6RB  CONST_54  H27  CAI  CAE  CAD   180.00   0.0  0
 6RB  CONST_55  CAS  NAW  CAY  CBC   180.00   0.0  0
 6RB  CONST_56  H24  NAW  CAY  CBC     0.00   0.0  0
 6RB  CONST_57  CAS  NAW  CAY  OAB     0.00   0.0  0
 6RB  Var_01    CBC  CBD  CAU  NBH  -165.99  30.0  1
 6RB  Var_02    CBE  CAP  CAQ  NBH   -48.24  30.0  1
 6RB  Var_03    CAP  CAQ  NBH  CAU    69.18  30.0  1
 6RB  Var_04    CAQ  NBH  CAU  CBD   -48.31  30.0  1
 6RB  Var_05    CAQ  CAP  CBE  CBD    15.49  30.0  1
 6RB  Var_06    NBH  CAT  CBA  CAK  -115.98  30.0  2
 6RB  Var_07    CAU  NBH  CAT  CBA  -171.25  30.0  1
 6RB  Var_08    CAL  CBB  OAX  CAA     1.96  30.0  3
 6RB  Var_09    NAW  CAY  CBC  CBD   178.45  30.0  1
 6RB  Var_10    CAO  CAR  NBI  CBE    90.79  30.0  2
 6RB  Var_11    CAI  CAZ  CAS  NAW   -92.59  30.0  2
 6RB  Var_12    OAC  CAO  CAR  NBI   179.70  30.0  1
 6RB  Var_13    CAZ  CAS  NAW  CAY  -176.93  30.0  1
 6RB  Var_14    H1   CAA  OAX  CBB   -62.89  30.0  3

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
 6RB  plan-1  CAS  0.020
 6RB  plan-1  CAZ  0.020
 6RB  plan-1  CAI  0.020
 6RB  plan-1  CAE  0.020
 6RB  plan-1  CAD  0.020
 6RB  plan-1  CAF  0.020
 6RB  plan-1  CAJ  0.020
 6RB  plan-1  H27  0.020
 6RB  plan-1  H28  0.020
 6RB  plan-1  H29  0.020
 6RB  plan-1  H30  0.020
 6RB  plan-1  H31  0.020
 6RB  plan-2  CAU  0.020
 6RB  plan-2  CBD  0.020
 6RB  plan-2  CAP  0.020
 6RB  plan-2  CBE  0.020
 6RB  plan-2  NBI  0.020
 6RB  plan-2  CAR  0.020
 6RB  plan-2  NAV  0.020
 6RB  plan-2  CBC  0.020
 6RB  plan-2  CAY  0.020
 6RB  plan-3  OAX  0.020
 6RB  plan-3  CBB  0.020
 6RB  plan-3  CAL  0.020
 6RB  plan-3  CAK  0.020
 6RB  plan-3  CBG  0.020
 6RB  plan-3  CAN  0.020
 6RB  plan-3  CAH  0.020
 6RB  plan-3  CAG  0.020
 6RB  plan-3  CAM  0.020
 6RB  plan-3  CBF  0.020
 6RB  plan-3  CBA  0.020
 6RB  plan-3  CAT  0.020
 6RB  plan-3  H4   0.020
 6RB  plan-3  H5   0.020
 6RB  plan-3  H6   0.020
 6RB  plan-3  H7   0.020
 6RB  plan-3  H8   0.020
 6RB  plan-3  H9   0.020
 6RB  plan-4  CBC  0.020
 6RB  plan-4  CAY  0.020
 6RB  plan-4  OAB  0.020
 6RB  plan-4  NAW  0.020
 6RB  plan-4  CAS  0.020
 6RB  plan-4  H24  0.020

