# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 07:20:54 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C(=O)NCc2cccc3ccccc23)c4CN(CCc14)Cc5c[nH]c6ccccc56
#
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
 6RD  6RD  5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide  ligand  61  34  .  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_6RD
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
 6RD  CAH  C  CR16  0  -0.322  -5.9533   2.3268  -0.8901
 6RD  CAG  C  CR16  0  -0.247  -7.2260   1.8766  -1.2971
 6RD  CAJ  C  CR16  0  -0.326  -7.7142   0.6915  -0.8269
 6RD  CBC  C  CR66  0   0.112  -6.9542  -0.0898   0.0763
 6RD  CAI  C  CR16  0  -0.310  -7.4526  -1.3152   0.5780
 6RD  CAC  C  CR16  0  -0.260  -6.7192  -2.0627   1.4576
 6RD  CAE  C  CR16  0  -0.250  -5.4525  -1.6108   1.8773
 6RD  CAL  C  CR16  0  -0.329  -4.9421  -0.4309   1.4057
 6RD  CBE  C  CR66  0   0.097  -5.6731   0.3650   0.4904
 6RD  CAX  C  CR6   0   0.075  -5.1806   1.6014  -0.0213
 6RD  CAQ  C  CH2   0  -0.380  -3.8153   2.1084   0.3573
 6RD  NAU  N  NH1   0  -0.640  -2.7771   1.3124  -0.2604
 6RD  CAW  C  C     0   0.523  -1.6419   0.9438   0.3539
 6RD  OAB  O  O     0  -0.497  -1.3624   1.2383   1.5113
 6RD  CBA  C  CR5   0   0.106  -0.7169   0.1336  -0.4616
 6RD  CAZ  C  CR5   0  -0.170   0.5734  -0.2939  -0.1100
 6RD  CAS  C  CH2   0  -0.320   1.4360  -0.0943   1.0885
 6RD  NAT  N  N     0  -0.310  -1.0445  -0.2922  -1.6750
 6RD  NBH  N  NR5   0  -0.335  -0.0049  -0.9861  -2.1038
 6RD  CAA  C  CH3   0  -0.521  -0.0156  -1.5609  -3.4278
 6RD  CBB  C  CR5   0   0.428   0.9967  -1.0168  -1.1983
 6RD  CAO  C  CH2   0  -0.509   2.3136  -1.6950  -1.2957
 6RD  CAP  C  CH2   0  -0.289   2.9030  -1.7468   0.1132
 6RD  NBG  N  NT    0  -0.424   2.8050  -0.4497   0.7561
 6RD  CAR  C  CH2   0  -0.347   3.6700  -0.3103   1.9132
 6RD  CAY  C  CR5   0  -0.008   5.1158  -0.4105   1.5613
 6RD  CBF  C  CR56  0   0.030   5.7962   0.2807   0.5057
 6RD  CAM  C  CR16  0  -0.366   5.3869   1.1677  -0.4977
 6RD  CAF  C  CR16  0  -0.270   6.3300   1.6612  -1.3782
 6RD  CAD  C  CR16  0  -0.284   7.6796   1.2809  -1.2849
 6RD  CAK  C  CR16  0  -0.308   8.1114   0.4000  -0.3119
 6RD  CBD  C  CR56  0   0.351   7.1572  -0.0932   0.5776
 6RD  NAV  N  NR15  0  -0.687   7.2865  -0.9637   1.6199
 6RD  CAN  C  CR15  0  -0.086   6.0639  -1.1576   2.1999
 6RD  HAI  H  HCR6  0   0.257  -5.5795   3.2670  -1.2772
 6RD  HAH  H  HCR6  0   0.260  -7.8077   2.4740  -1.9864
 6RD  HAK  H  HCR6  0   0.257  -8.6895   0.3365  -1.1369
 6RD  HAJ  H  HCR6  0   0.256  -8.4303  -1.6519   0.2547
 6RD  HAD  H  HCR6  0   0.259  -7.1086  -2.9987   1.8360
 6RD  HAF  H  HCR6  0   0.260  -4.8785  -2.2020   2.5787
 6RD  HAM  H  HCR6  0   0.249  -3.9690  -0.1091   1.7512
 6RD  HAT  H  HCH2  0   0.271  -3.7221   3.1541   0.0518
 6RD  HAU  H  HCH2  0   0.265  -3.6709   2.0859   1.4377
 6RD  HBH  H  HNH1  0   0.403  -2.8980   1.0492  -1.2266
 6RD  HAX  H  HCH2  0   0.247   1.4124   0.9492   1.4100
 6RD  HAY  H  HCH2  0   0.205   1.0480  -0.6857   1.9364
 6RD  HAB  H  HCH3  0   0.262   0.1544  -0.7952  -4.1834
 6RD  HAC  H  HCH3  0   0.262   0.7683  -2.3091  -3.5029
 6RD  HAA  H  HCH3  0   0.267  -0.9748  -2.0386  -3.6100
 6RD  HAP  H  HCH2  0   0.259   2.2207  -2.7064  -1.6983
 6RD  HAQ  H  HCH2  0   0.258   2.9847  -1.1433  -1.9598
 6RD  HAS  H  HCH2  0   0.205   2.3957  -2.5340   0.6963
 6RD  HAR  H  HCH2  0   0.256   3.9535  -2.0284   0.0480
 6RD  HAV  H  HCH2  0   0.237   3.4631   0.6753   2.3443
 6RD  HAW  H  HCH2  0   0.207   3.4353  -1.0442   2.7033
 6RD  HAN  H  HCR6  0   0.238   4.3444   1.4439  -0.5849
 6RD  HAG  H  HCR6  0   0.242   6.0284   2.3469  -2.1600
 6RD  HAE  H  HCR6  0   0.247   8.3940   1.6825  -1.9922
 6RD  HAL  H  HCR6  0   0.257   9.1504   0.1025  -0.2457
 6RD  HBI  H  HNR5  0   0.407   8.1370  -1.4210   1.9012
 6RD  HAO  H  HCR5  0   0.281   5.9576  -1.8243   3.0416

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
 6RD  CAA  NBH  single    1.444  0.020  1.444
 6RD  CAJ  CAG  aromatic  1.365  0.020  1.365
 6RD  CAJ  CBC  aromatic  1.416  0.020  1.416
 6RD  CAI  CBC  aromatic  1.415  0.020  1.415
 6RD  CAI  CAC  aromatic  1.368  0.020  1.368
 6RD  CAG  CAH  aromatic  1.410  0.020  1.410
 6RD  CBC  CBE  aromatic  1.421  0.020  1.421
 6RD  CAC  CAE  aromatic  1.409  0.020  1.409
 6RD  CAH  CAX  aromatic  1.370  0.020  1.370
 6RD  NAT  NBH  aromatic  1.321  0.020  1.321
 6RD  NAT  CBA  aromatic  1.327  0.020  1.327
 6RD  NBH  CBB  aromatic  1.351  0.020  1.351
 6RD  CBE  CAX  aromatic  1.426  0.020  1.426
 6RD  CBE  CAL  aromatic  1.416  0.020  1.416
 6RD  CAE  CAL  aromatic  1.369  0.020  1.369
 6RD  CAX  CAQ  single    1.505  0.020  1.505
 6RD  NAU  CAQ  single    1.447  0.020  1.447
 6RD  NAU  CAW  single    1.342  0.020  1.342
 6RD  CBA  CAW  single    1.476  0.020  1.476
 6RD  CBA  CAZ  aromatic  1.404  0.020  1.404
 6RD  CBB  CAO  single    1.484  0.020  1.484
 6RD  CBB  CAZ  aromatic  1.373  0.020  1.373
 6RD  CAW  OAB  double    1.226  0.020  1.226
 6RD  CAO  CAP  single    1.528  0.020  1.528
 6RD  CAZ  CAS  single    1.490  0.020  1.490
 6RD  CAP  NBG  single    1.451  0.020  1.451
 6RD  CAS  NBG  single    1.453  0.020  1.453
 6RD  NBG  CAR  single    1.451  0.020  1.451
 6RD  CAM  CAF  aromatic  1.381  0.020  1.381
 6RD  CAM  CBF  aromatic  1.400  0.020  1.400
 6RD  CAF  CAD  aromatic  1.405  0.020  1.405
 6RD  CAR  CAY  single    1.491  0.020  1.491
 6RD  CAD  CAK  aromatic  1.382  0.020  1.382
 6RD  CBF  CAY  aromatic  1.434  0.020  1.434
 6RD  CBF  CBD  aromatic  1.413  0.020  1.413
 6RD  CAY  CAN  aromatic  1.366  0.020  1.366
 6RD  CAK  CBD  aromatic  1.395  0.020  1.395
 6RD  CBD  NAV  aromatic  1.364  0.020  1.364
 6RD  CAN  NAV  aromatic  1.367  0.020  1.367
 6RD  CAH  HAI  single    0.930  0.020  1.080
 6RD  CAG  HAH  single    0.930  0.020  1.080
 6RD  CAJ  HAK  single    0.930  0.020  1.080
 6RD  CAI  HAJ  single    0.930  0.020  1.080
 6RD  CAC  HAD  single    0.930  0.020  1.080
 6RD  CAE  HAF  single    0.930  0.020  1.080
 6RD  CAL  HAM  single    0.930  0.020  1.080
 6RD  CAQ  HAT  single    0.970  0.020  1.090
 6RD  CAQ  HAU  single    0.970  0.020  1.090
 6RD  NAU  HBH  single    0.860  0.020  1.020
 6RD  CAS  HAX  single    0.970  0.020  1.090
 6RD  CAS  HAY  single    0.970  0.020  1.090
 6RD  CAA  HAB  single    0.970  0.020  1.090
 6RD  CAA  HAC  single    0.970  0.020  1.090
 6RD  CAA  HAA  single    0.970  0.020  1.090
 6RD  CAO  HAP  single    0.970  0.020  1.090
 6RD  CAO  HAQ  single    0.970  0.020  1.090
 6RD  CAP  HAS  single    0.970  0.020  1.090
 6RD  CAP  HAR  single    0.970  0.020  1.090
 6RD  CAR  HAV  single    0.970  0.020  1.090
 6RD  CAR  HAW  single    0.970  0.020  1.090
 6RD  CAM  HAN  single    0.930  0.020  1.080
 6RD  CAF  HAG  single    0.930  0.020  1.080
 6RD  CAD  HAE  single    0.930  0.020  1.080
 6RD  CAK  HAL  single    0.930  0.020  1.080
 6RD  NAV  HBI  single    0.860  0.020  1.020
 6RD  CAN  HAO  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
 6RD  HAI  CAH  CAX  119.43  3.000
 6RD  HAI  CAH  CAG  119.04  3.000
 6RD  CAX  CAH  CAG  121.53  3.000
 6RD  HAH  CAG  CAJ  120.43  3.000
 6RD  HAH  CAG  CAH  119.54  3.000
 6RD  CAJ  CAG  CAH  120.03  3.000
 6RD  HAK  CAJ  CBC  119.02  3.000
 6RD  HAK  CAJ  CAG  120.52  3.000
 6RD  CBC  CAJ  CAG  120.46  3.000
 6RD  CBE  CBC  CAI  119.43  3.000
 6RD  CBE  CBC  CAJ  119.55  3.000
 6RD  CAI  CBC  CAJ  121.01  3.000
 6RD  HAJ  CAI  CAC  120.39  3.000
 6RD  HAJ  CAI  CBC  118.77  3.000
 6RD  CAC  CAI  CBC  120.84  3.000
 6RD  HAD  CAC  CAE  119.79  3.000
 6RD  HAD  CAC  CAI  120.32  3.000
 6RD  CAE  CAC  CAI  119.89  3.000
 6RD  HAF  CAE  CAL  119.76  3.000
 6RD  HAF  CAE  CAC  119.65  3.000
 6RD  CAL  CAE  CAC  120.59  3.000
 6RD  HAM  CAL  CBE  120.24  3.000
 6RD  HAM  CAL  CAE  118.80  3.000
 6RD  CBE  CAL  CAE  120.96  3.000
 6RD  CAX  CBE  CAL  122.75  3.000
 6RD  CAL  CBE  CBC  118.28  3.000
 6RD  CAX  CBE  CBC  118.97  3.000
 6RD  CAQ  CAX  CBE  121.02  3.000
 6RD  CAQ  CAX  CAH  119.52  3.000
 6RD  CBE  CAX  CAH  119.45  3.000
 6RD  HAU  CAQ  HAT  106.58  3.000
 6RD  HAU  CAQ  NAU  108.47  3.000
 6RD  HAT  CAQ  NAU  110.22  3.000
 6RD  HAU  CAQ  CAX  111.26  3.000
 6RD  HAT  CAQ  CAX  109.22  3.000
 6RD  NAU  CAQ  CAX  111.00  3.000
 6RD  HBH  NAU  CAW  117.91  3.000
 6RD  HBH  NAU  CAQ  117.81  3.000
 6RD  CAW  NAU  CAQ  124.23  3.000
 6RD  CBA  CAW  OAB  120.70  3.000
 6RD  OAB  CAW  NAU  123.96  3.000
 6RD  CBA  CAW  NAU  115.34  3.000
 6RD  NAT  CBA  CAZ  110.99  3.000
 6RD  CAZ  CBA  CAW  127.22  3.000
 6RD  NAT  CBA  CAW  121.79  3.000
 6RD  CBB  CAZ  CAS  121.97  3.000
 6RD  CAS  CAZ  CBA  133.84  3.000
 6RD  CBB  CAZ  CBA  104.18  3.000
 6RD  HAY  CAS  HAX  106.15  3.000
 6RD  HAY  CAS  NBG  112.07  3.000
 6RD  HAX  CAS  NBG  108.75  3.000
 6RD  HAY  CAS  CAZ  110.02  3.000
 6RD  HAX  CAS  CAZ  110.63  3.000
 6RD  NBG  CAS  CAZ  109.19  3.000
 6RD  NBH  NAT  CBA  105.72  3.000
 6RD  CBB  NBH  CAA  127.70  3.000
 6RD  CBB  NBH  NAT  112.20  3.000
 6RD  CAA  NBH  NAT  120.06  3.000
 6RD  HAA  CAA  HAC  108.82  3.000
 6RD  HAA  CAA  HAB  109.30  3.000
 6RD  HAC  CAA  HAB  108.88  3.000
 6RD  HAA  CAA  NBH  109.59  3.000
 6RD  HAC  CAA  NBH  109.41  3.000
 6RD  HAB  CAA  NBH  110.81  3.000
 6RD  CAO  CBB  NBH  128.63  3.000
 6RD  CAO  CBB  CAZ  124.46  3.000
 6RD  NBH  CBB  CAZ  106.91  3.000
 6RD  HAQ  CAO  HAP  107.18  3.000
 6RD  HAQ  CAO  CAP  109.90  3.000
 6RD  HAP  CAO  CAP  109.95  3.000
 6RD  HAQ  CAO  CBB  110.73  3.000
 6RD  HAP  CAO  CBB  111.82  3.000
 6RD  CAP  CAO  CBB  107.29  3.000
 6RD  HAR  CAP  HAS  106.89  3.000
 6RD  HAR  CAP  NBG  108.83  3.000
 6RD  HAS  CAP  NBG  111.88  3.000
 6RD  HAR  CAP  CAO  109.00  3.000
 6RD  HAS  CAP  CAO  109.52  3.000
 6RD  NBG  CAP  CAO  110.62  3.000
 6RD  CAR  NBG  CAP  113.51  3.000
 6RD  CAR  NBG  CAS  110.83  3.000
 6RD  CAP  NBG  CAS  112.56  3.000
 6RD  HAW  CAR  HAV  106.05  3.000
 6RD  HAW  CAR  CAY  109.29  3.000
 6RD  HAV  CAR  CAY  109.66  3.000
 6RD  HAW  CAR  NBG  112.34  3.000
 6RD  HAV  CAR  NBG  106.72  3.000
 6RD  CAY  CAR  NBG  112.53  3.000
 6RD  CAN  CAY  CBF  106.17  3.000
 6RD  CAN  CAY  CAR  126.84  3.000
 6RD  CBF  CAY  CAR  126.98  3.000
 6RD  CBD  CBF  CAM  119.04  3.000
 6RD  CBD  CBF  CAY  106.98  3.000
 6RD  CAM  CBF  CAY  133.97  3.000
 6RD  HAN  CAM  CAF  121.01  3.000
 6RD  HAN  CAM  CBF  120.07  3.000
 6RD  CAF  CAM  CBF  118.91  3.000
 6RD  HAG  CAF  CAD  119.13  3.000
 6RD  HAG  CAF  CAM  119.76  3.000
 6RD  CAD  CAF  CAM  121.11  3.000
 6RD  HAE  CAD  CAK  119.37  3.000
 6RD  HAE  CAD  CAF  119.34  3.000
 6RD  CAK  CAD  CAF  121.29  3.000
 6RD  HAL  CAK  CBD  121.36  3.000
 6RD  HAL  CAK  CAD  121.20  3.000
 6RD  CBD  CAK  CAD  117.44  3.000
 6RD  NAV  CBD  CAK  130.40  3.000
 6RD  NAV  CBD  CBF  107.40  3.000
 6RD  CAK  CBD  CBF  122.20  3.000
 6RD  HBI  NAV  CAN  124.96  3.000
 6RD  HBI  NAV  CBD  125.74  3.000
 6RD  CAN  NAV  CBD  109.26  3.000
 6RD  HAO  CAN  NAV  120.45  3.000
 6RD  HAO  CAN  CAY  129.37  3.000
 6RD  NAV  CAN  CAY  110.18  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
 6RD  CONST_01  CBC  CAJ  CAG  CAH     0.00   0.0  0
 6RD  CONST_02  CBC  CBE  CAX  CAH     0.00   0.0  0
 6RD  CONST_03  CAL  CBE  CAX  CAH   180.00   0.0  0
 6RD  CONST_04  CAI  CBC  CAJ  CAG   180.00   0.0  0
 6RD  CONST_05  CBE  CBC  CAJ  CAG     0.00   0.0  0
 6RD  CONST_06  CBE  CAX  CAH  CAG     0.00   0.0  0
 6RD  CONST_07  CAX  CAH  CAG  CAJ     0.00   0.0  0
 6RD  CONST_08  CAC  CAI  CBC  CAJ   180.00   0.0  0
 6RD  CONST_09  CAX  CBE  CBC  CAJ     0.00   0.0  0
 6RD  CONST_10  CAL  CBE  CBC  CAJ   180.00   0.0  0
 6RD  CONST_11  CAE  CAC  CAI  CBC     0.00   0.0  0
 6RD  CONST_12  CAE  CAL  CBE  CBC     0.00   0.0  0
 6RD  CONST_13  CAX  CBE  CBC  CAI   180.00   0.0  0
 6RD  CONST_14  CAL  CBE  CBC  CAI     0.00   0.0  0
 6RD  CONST_15  CAL  CAE  CAC  CAI     0.00   0.0  0
 6RD  CONST_16  CBE  CBC  CAI  CAC     0.00   0.0  0
 6RD  CONST_17  CBE  CAL  CAE  CAC     0.00   0.0  0
 6RD  CONST_18  CAX  CBE  CAL  CAE   180.00   0.0  0
 6RD  CONST_19  CBB  NBH  NAT  CBA     0.00   0.0  0
 6RD  CONST_20  NBH  CBB  CAZ  CBA     0.00   0.0  0
 6RD  CONST_21  NBH  NAT  CBA  CAZ     0.00   0.0  0
 6RD  CONST_22  NAT  NBH  CBB  CAZ     0.00   0.0  0
 6RD  CONST_23  CBB  CAZ  CBA  NAT     0.00   0.0  0
 6RD  CONST_24  CAF  CAM  CBF  CAY   180.00   0.0  0
 6RD  CONST_25  CAK  CBD  CBF  CAY   180.00   0.0  0
 6RD  CONST_26  NAV  CBD  CBF  CAY     0.00   0.0  0
 6RD  CONST_27  CBD  NAV  CAN  CAY     0.00   0.0  0
 6RD  CONST_28  CAD  CAF  CAM  CBF     0.00   0.0  0
 6RD  CONST_29  NAV  CAN  CAY  CBF     0.00   0.0  0
 6RD  CONST_30  CAD  CAK  CBD  CBF     0.00   0.0  0
 6RD  CONST_31  CAN  NAV  CBD  CBF     0.00   0.0  0
 6RD  CONST_32  CAK  CAD  CAF  CAM     0.00   0.0  0
 6RD  CONST_33  CAN  CAY  CBF  CAM   180.00   0.0  0
 6RD  CONST_34  CAK  CBD  CBF  CAM     0.00   0.0  0
 6RD  CONST_35  NAV  CBD  CBF  CAM   180.00   0.0  0
 6RD  CONST_36  CBD  CBF  CAM  CAF     0.00   0.0  0
 6RD  CONST_37  CBD  CAK  CAD  CAF     0.00   0.0  0
 6RD  CONST_38  NAV  CBD  CAK  CAD   180.00   0.0  0
 6RD  CONST_39  CAN  NAV  CBD  CAK   180.00   0.0  0
 6RD  CONST_40  CAN  CAY  CBF  CBD     0.00   0.0  0
 6RD  CONST_41  CAQ  CAX  CAH  CAG   180.00   0.0  0
 6RD  CONST_42  CAQ  CAX  CBE  CBC   180.00   0.0  0
 6RD  CONST_43  CAQ  CAX  CBE  CAL     0.00   0.0  0
 6RD  CONST_44  NBH  NAT  CBA  CAW   180.00   0.0  0
 6RD  CONST_45  CBB  CAZ  CBA  CAW   180.00   0.0  0
 6RD  CONST_46  CAS  CAZ  CBA  CAW     0.00   0.0  0
 6RD  CONST_47  CAA  NBH  NAT  CBA   180.00   0.0  0
 6RD  CONST_48  CAA  NBH  CBB  CAZ   180.00   0.0  0
 6RD  CONST_49  CAO  CBB  NBH  CAA     0.00   0.0  0
 6RD  CONST_50  CAM  CBF  CAY  CAR     0.00   0.0  0
 6RD  CONST_51  CBD  CBF  CAY  CAR   180.00   0.0  0
 6RD  CONST_52  NAV  CAN  CAY  CAR   180.00   0.0  0
 6RD  CONST_53  HAK  CAJ  CAG  CAH   180.00   0.0  0
 6RD  CONST_54  HAI  CAH  CAG  CAJ   180.00   0.0  0
 6RD  CONST_55  HAJ  CAI  CBC  CAJ     0.00   0.0  0
 6RD  CONST_56  HAH  CAG  CAJ  CBC   180.00   0.0  0
 6RD  CONST_57  HAD  CAC  CAI  CBC   180.00   0.0  0
 6RD  CONST_58  HAM  CAL  CBE  CBC   180.00   0.0  0
 6RD  CONST_59  HAF  CAE  CAC  CAI   180.00   0.0  0
 6RD  CONST_60  HAN  CAM  CBF  CAY     0.00   0.0  0
 6RD  CONST_61  HBI  NAV  CAN  CAY   180.00   0.0  0
 6RD  CONST_62  HAG  CAF  CAM  CBF   180.00   0.0  0
 6RD  CONST_63  HAO  CAN  CAY  CBF   180.00   0.0  0
 6RD  CONST_64  HAL  CAK  CBD  CBF   180.00   0.0  0
 6RD  CONST_65  HAE  CAD  CAF  CAM   180.00   0.0  0
 6RD  CONST_66  CBA  CAW  NAU  CAQ   180.00   0.0  0
 6RD  CONST_67  HBH  NAU  CAW  CBA     0.00   0.0  0
 6RD  CONST_68  OAB  CAW  NAU  CAQ     0.00   0.0  0
 6RD  Var_01    NBG  CAS  CAZ  CBA  -164.20  30.0  1
 6RD  Var_02    CAP  CAO  CBB  CAZ    14.54  30.0  1
 6RD  Var_03    CAP  NBG  CAS  CAZ   -49.78  30.0  1
 6RD  Var_04    CAO  CAP  NBG  CAS    69.98  30.0  1
 6RD  Var_05    NBG  CAP  CAO  CBB   -47.65  30.0  1
 6RD  Var_06    CAY  CAR  NBG  CAS  -169.05  30.0  3
 6RD  Var_07    CBF  CAY  CAR  NBG    48.56  30.0  2
 6RD  Var_08    NAU  CAQ  CAX  CAH  -107.82  30.0  2
 6RD  Var_09    NAT  CBA  CAW  NAU    -5.55  30.0  1
 6RD  Var_10    HAB  CAA  NBH  NAT    75.75  30.0  2
 6RD  Var_11    CAW  NAU  CAQ  CAX  -139.66  30.0  1

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
 6RD  plan-1  CAR  0.020
 6RD  plan-1  CAY  0.020
 6RD  plan-1  CBF  0.020
 6RD  plan-1  CAM  0.020
 6RD  plan-1  CAF  0.020
 6RD  plan-1  CAD  0.020
 6RD  plan-1  CAK  0.020
 6RD  plan-1  CBD  0.020
 6RD  plan-1  NAV  0.020
 6RD  plan-1  CAN  0.020
 6RD  plan-1  HAN  0.020
 6RD  plan-1  HAG  0.020
 6RD  plan-1  HAE  0.020
 6RD  plan-1  HAL  0.020
 6RD  plan-1  HBI  0.020
 6RD  plan-1  HAO  0.020
 6RD  plan-2  CAW  0.020
 6RD  plan-2  CBA  0.020
 6RD  plan-2  CAZ  0.020
 6RD  plan-2  CAS  0.020
 6RD  plan-2  NAT  0.020
 6RD  plan-2  NBH  0.020
 6RD  plan-2  CAA  0.020
 6RD  plan-2  CBB  0.020
 6RD  plan-2  CAO  0.020
 6RD  plan-3  CAH  0.020
 6RD  plan-3  CAG  0.020
 6RD  plan-3  CAJ  0.020
 6RD  plan-3  CBC  0.020
 6RD  plan-3  CAI  0.020
 6RD  plan-3  CAC  0.020
 6RD  plan-3  CAE  0.020
 6RD  plan-3  CAL  0.020
 6RD  plan-3  CBE  0.020
 6RD  plan-3  CAX  0.020
 6RD  plan-3  CAQ  0.020
 6RD  plan-3  HAI  0.020
 6RD  plan-3  HAH  0.020
 6RD  plan-3  HAK  0.020
 6RD  plan-3  HAJ  0.020
 6RD  plan-3  HAD  0.020
 6RD  plan-3  HAF  0.020
 6RD  plan-3  HAM  0.020
 6RD  plan-4  CAQ  0.020
 6RD  plan-4  NAU  0.020
 6RD  plan-4  CAW  0.020
 6RD  plan-4  OAB  0.020
 6RD  plan-4  CBA  0.020
 6RD  plan-4  HBH  0.020

