# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:31:54 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc6ccccc6n5)cn24
#
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
 6RC  6RC  4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine  ligand  63  36  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6RC
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
 6RC  CAZ  C  CH3   0  -0.398  -2.6187  -7.8583  -1.6457
 6RC  OAY  O  O2    0  -0.484  -3.4617  -7.0504  -0.8625
 6RC  CAX  C  CH2   0  -0.127  -2.8803  -5.8172  -0.5400
 6RC  CAW  C  CH2   0  -0.335  -3.8989  -5.0310   0.2713
 6RC  NAS  N  NR5   0  -0.274  -3.3746  -3.7414   0.6589
 6RC  CAT  C  CR15  0   0.049  -3.6229  -2.5561   0.0816
 6RC  NAV  N  N     0  -0.276  -2.4802  -3.6510   1.6403
 6RC  CAU  C  CR15  0  -0.061  -2.1547  -2.3770   1.7055
 6RC  CAR  C  CR5   0  -0.202  -2.8501  -1.6197   0.7383
 6RC  CAF  C  CR6   0   0.272  -2.8342  -0.1860   0.4989
 6RC  CAE  C  CR16  0  -0.202  -3.9397   0.5878   0.3498
 6RC  NAD  N  N     0  -0.458  -3.9244   1.9208   0.1296
 6RC  CAC  C  CR6   0   0.455  -2.7859   2.5621   0.0443
 6RC  NAQ  N  NT    0  -0.505  -2.7963   3.8964  -0.2251
 6RC  CAP  C  CH2   0  -0.316  -4.0712   4.5538  -0.4572
 6RC  CAO  C  CH2   0  -0.188  -3.8588   5.7688  -1.3426
 6RC  OAN  O  O2    0  -0.483  -2.9042   6.6594  -0.8119
 6RC  CAM  C  CH2   0  -0.184  -1.6657   6.0111  -0.6309
 6RC  CAL  C  CH2   0  -0.337  -1.7861   4.8123   0.2889
 6RC  CAB  C  CR56  0   0.418  -1.5514   1.8337   0.1622
 6RC  NAI  N  N     0  -0.484  -0.2943   2.2139   0.0257
 6RC  NAA  N  N     0  -0.533  -1.6283   0.4807   0.3905
 6RC  CAG  C  CR15  0  -0.123  -0.3508   0.0012   0.3962
 6RC  CAH  C  CR5   0   0.104   0.4461   1.0953   0.1705
 6RC  CAJ  C  CH2   0  -0.240   1.9313   1.1487   0.0758
 6RC  OAK  O  O2    0  -0.478   2.3971  -0.1856   0.1667
 6RC  CBA  C  CR6   0   0.529   3.7121  -0.4035   0.1092
 6RC  CBE  C  CR16  0  -0.387   4.1075  -1.7654   0.2193
 6RC  CBD  C  CR16  0  -0.173   5.4350  -2.0452   0.1648
 6RC  CBC  C  CR66  0   0.055   6.3744  -0.9940   0.0033
 6RC  CBI  C  CR16  0  -0.314   7.7650  -1.2121  -0.0608
 6RC  CBH  C  CR16  0  -0.261   8.6250  -0.1557  -0.2187
 6RC  CBG  C  CR16  0  -0.258   8.1188   1.1536  -0.3177
 6RC  CBJ  C  CR16  0  -0.290   6.7688   1.3915  -0.2572
 6RC  CBB  C  CR66  0   0.220   5.8652   0.3217  -0.0950
 6RC  NBF  N  N     0  -0.506   4.5330   0.5874  -0.0389
 6RC  H1   H  HCH3  0   0.208  -1.6801  -8.0921  -1.1300
 6RC  H2   H  HCH3  0   0.237  -3.1423  -8.7910  -1.8503
 6RC  H3   H  HCH3  0   0.208  -2.3688  -7.3824  -2.6009
 6RC  H4   H  HCH2  0   0.211  -1.9594  -5.9495   0.0442
 6RC  H5   H  HCH2  0   0.209  -2.6104  -5.2530  -1.4441
 6RC  H6   H  HCH2  0   0.271  -4.8021  -4.8615  -0.3138
 6RC  H7   H  HCH2  0   0.274  -4.1770  -5.5763   1.1733
 6RC  H8   H  HCR5  0   0.301  -4.3123  -2.4522  -0.7411
 6RC  H9   H  HCR5  0   0.271  -1.4520  -2.0297   2.4483
 6RC  H10  H  HCR6  0   0.263  -4.9170   0.1284   0.4322
 6RC  H11  H  HCH2  0   0.265  -4.7546   3.8706  -0.9566
 6RC  H12  H  HCH2  0   0.232  -4.5358   4.8469   0.4933
 6RC  H13  H  HCH2  0   0.206  -3.5549   5.4331  -2.3441
 6RC  H14  H  HCH2  0   0.243  -4.7982   6.3144  -1.4425
 6RC  H15  H  HCH2  0   0.207  -1.2533   5.6888  -1.5977
 6RC  H16  H  HCH2  0   0.243  -0.9764   6.7358  -0.1955
 6RC  H17  H  HCH2  0   0.232  -2.0699   5.1454   1.2959
 6RC  H18  H  HCH2  0   0.286  -0.8222   4.3174   0.3559
 6RC  H19  H  HCR5  0   0.307  -0.1257  -1.0398   0.5409
 6RC  H20  H  HCH2  0   0.251   2.2362   1.6072  -0.8695
 6RC  H21  H  HCH2  0   0.252   2.3493   1.7624   0.8797
 6RC  H22  H  HCR6  0   0.278   3.3630  -2.5401   0.3409
 6RC  H23  H  HCR6  0   0.275   5.7836  -3.0675   0.2441
 6RC  H24  H  HCR6  0   0.262   8.1442  -2.2242   0.0162
 6RC  H25  H  HCR6  0   0.261   9.6925  -0.3238  -0.2674
 6RC  H26  H  HCR6  0   0.263   8.8046   1.9813  -0.4431
 6RC  H27  H  HCR6  0   0.259   6.3762   2.3976  -0.3331

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
 6RC  CBI  CBH  aromatic  1.371  0.020  1.371
 6RC  CBI  CBC  aromatic  1.409  0.020  1.409
 6RC  CBH  CBG  aromatic  1.407  0.020  1.407
 6RC  CBD  CBC  aromatic  1.419  0.020  1.419
 6RC  CBD  CBE  aromatic  1.358  0.020  1.358
 6RC  CBC  CBB  aromatic  1.414  0.020  1.414
 6RC  CBG  CBJ  aromatic  1.372  0.020  1.372
 6RC  CBE  CBA  aromatic  1.422  0.020  1.422
 6RC  CBB  CBJ  aromatic  1.410  0.020  1.410
 6RC  CBB  NBF  aromatic  1.360  0.020  1.360
 6RC  CAZ  OAY  single    1.406  0.020  1.406
 6RC  CBA  NBF  aromatic  1.295  0.020  1.295
 6RC  CBA  OAK  single    1.334  0.020  1.334
 6RC  OAY  CAX  single    1.401  0.020  1.401
 6RC  NAV  NAS  aromatic  1.331  0.020  1.331
 6RC  NAV  CAU  aromatic  1.316  0.020  1.316
 6RC  CAX  CAW  single    1.521  0.020  1.521
 6RC  CAW  NAS  single    1.445  0.020  1.445
 6RC  OAK  CAJ  single    1.416  0.020  1.416
 6RC  NAS  CAT  aromatic  1.342  0.020  1.342
 6RC  CAU  CAR  aromatic  1.412  0.020  1.412
 6RC  CAJ  CAH  single    1.489  0.020  1.489
 6RC  CAG  CAH  aromatic  1.372  0.020  1.372
 6RC  CAG  NAA  aromatic  1.364  0.020  1.364
 6RC  CAT  CAR  aromatic  1.380  0.020  1.380
 6RC  CAR  CAF  single    1.454  0.020  1.454
 6RC  CAH  NAI  aromatic  1.349  0.020  1.349
 6RC  NAA  CAF  aromatic  1.382  0.020  1.382
 6RC  NAA  CAB  aromatic  1.374  0.020  1.374
 6RC  CAF  CAE  aromatic  1.358  0.020  1.358
 6RC  NAI  CAB  aromatic  1.320  0.020  1.320
 6RC  CAB  CAC  aromatic  1.438  0.020  1.438
 6RC  CAE  NAD  aromatic  1.351  0.020  1.351
 6RC  CAC  NAD  aromatic  1.309  0.020  1.309
 6RC  CAC  NAQ  single    1.361  0.020  1.361
 6RC  CAP  NAQ  single    1.453  0.020  1.453
 6RC  CAP  CAO  single    1.518  0.020  1.518
 6RC  NAQ  CAL  single    1.457  0.020  1.457
 6RC  CAO  OAN  single    1.409  0.020  1.409
 6RC  CAL  CAM  single    1.516  0.020  1.516
 6RC  CAM  OAN  single    1.410  0.020  1.410
 6RC  CAZ  H1   single    0.970  0.020  1.090
 6RC  CAZ  H2   single    0.970  0.020  1.090
 6RC  CAZ  H3   single    0.970  0.020  1.090
 6RC  CAX  H4   single    0.970  0.020  1.090
 6RC  CAX  H5   single    0.970  0.020  1.090
 6RC  CAW  H6   single    0.970  0.020  1.090
 6RC  CAW  H7   single    0.970  0.020  1.090
 6RC  CAT  H8   single    0.930  0.020  1.080
 6RC  CAU  H9   single    0.930  0.020  1.080
 6RC  CAE  H10  single    0.930  0.020  1.080
 6RC  CAP  H11  single    0.970  0.020  1.090
 6RC  CAP  H12  single    0.970  0.020  1.090
 6RC  CAO  H13  single    0.970  0.020  1.090
 6RC  CAO  H14  single    0.970  0.020  1.090
 6RC  CAM  H15  single    0.970  0.020  1.090
 6RC  CAM  H16  single    0.970  0.020  1.090
 6RC  CAL  H17  single    0.970  0.020  1.090
 6RC  CAL  H18  single    0.970  0.020  1.090
 6RC  CAG  H19  single    0.930  0.020  1.080
 6RC  CAJ  H20  single    0.970  0.020  1.090
 6RC  CAJ  H21  single    0.970  0.020  1.090
 6RC  CBE  H22  single    0.930  0.020  1.080
 6RC  CBD  H23  single    0.930  0.020  1.080
 6RC  CBI  H24  single    0.930  0.020  1.080
 6RC  CBH  H25  single    0.930  0.020  1.080
 6RC  CBG  H26  single    0.930  0.020  1.080
 6RC  CBJ  H27  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
 6RC  H3   CAZ  H2   108.52  3.000
 6RC  H3   CAZ  H1   107.90  3.000
 6RC  H2   CAZ  H1   108.51  3.000
 6RC  H3   CAZ  OAY  111.88  3.000
 6RC  H2   CAZ  OAY  107.97  3.000
 6RC  H1   CAZ  OAY  111.96  3.000
 6RC  CAX  OAY  CAZ  112.66  3.000
 6RC  H5   CAX  H4   107.06  3.000
 6RC  H5   CAX  CAW  109.74  3.000
 6RC  H4   CAX  CAW  109.88  3.000
 6RC  H5   CAX  OAY  111.36  3.000
 6RC  H4   CAX  OAY  111.36  3.000
 6RC  CAW  CAX  OAY  107.45  3.000
 6RC  H7   CAW  H6   108.10  3.000
 6RC  H7   CAW  NAS  108.48  3.000
 6RC  H6   CAW  NAS  107.82  3.000
 6RC  H7   CAW  CAX  110.70  3.000
 6RC  H6   CAW  CAX  110.43  3.000
 6RC  NAS  CAW  CAX  111.18  3.000
 6RC  NAV  NAS  CAT  112.44  3.000
 6RC  CAT  NAS  CAW  127.29  3.000
 6RC  NAV  NAS  CAW  120.15  3.000
 6RC  H8   CAT  CAR  130.96  3.000
 6RC  H8   CAT  NAS  122.12  3.000
 6RC  CAR  CAT  NAS  106.92  3.000
 6RC  CAU  NAV  NAS  105.57  3.000
 6RC  H9   CAU  CAR  128.26  3.000
 6RC  H9   CAU  NAV  120.41  3.000
 6RC  CAR  CAU  NAV  111.31  3.000
 6RC  CAF  CAR  CAU  129.54  3.000
 6RC  CAF  CAR  CAT  126.64  3.000
 6RC  CAU  CAR  CAT  103.76  3.000
 6RC  NAA  CAF  CAE  115.27  3.000
 6RC  CAE  CAF  CAR  124.84  3.000
 6RC  NAA  CAF  CAR  119.88  3.000
 6RC  H10  CAE  NAD  116.18  3.000
 6RC  H10  CAE  CAF  118.99  3.000
 6RC  NAD  CAE  CAF  124.82  3.000
 6RC  CAC  NAD  CAE  120.24  3.000
 6RC  CAB  CAC  NAQ  121.28  3.000
 6RC  NAQ  CAC  NAD  119.10  3.000
 6RC  CAB  CAC  NAD  119.53  3.000
 6RC  CAL  NAQ  CAP  112.35  3.000
 6RC  CAL  NAQ  CAC  122.75  3.000
 6RC  CAP  NAQ  CAC  118.80  3.000
 6RC  H12  CAP  H11  107.41  3.000
 6RC  H12  CAP  CAO  110.51  3.000
 6RC  H11  CAP  CAO  108.83  3.000
 6RC  H12  CAP  NAQ  110.72  3.000
 6RC  H11  CAP  NAQ  109.90  3.000
 6RC  CAO  CAP  NAQ  109.42  3.000
 6RC  H14  CAO  H13  107.90  3.000
 6RC  H14  CAO  OAN  107.56  3.000
 6RC  H13  CAO  OAN  110.42  3.000
 6RC  H14  CAO  CAP  109.46  3.000
 6RC  H13  CAO  CAP  109.00  3.000
 6RC  OAN  CAO  CAP  112.39  3.000
 6RC  CAM  OAN  CAO  110.66  3.000
 6RC  H16  CAM  H15  107.99  3.000
 6RC  H16  CAM  CAL  109.48  3.000
 6RC  H15  CAM  CAL  109.36  3.000
 6RC  H16  CAM  OAN  107.51  3.000
 6RC  H15  CAM  OAN  110.58  3.000
 6RC  CAL  CAM  OAN  111.83  3.000
 6RC  H18  CAL  H17  108.13  3.000
 6RC  H18  CAL  CAM  109.11  3.000
 6RC  H17  CAL  CAM  109.70  3.000
 6RC  H18  CAL  NAQ  110.54  3.000
 6RC  H17  CAL  NAQ  109.58  3.000
 6RC  CAM  CAL  NAQ  109.76  3.000
 6RC  NAA  CAB  NAI  110.72  3.000
 6RC  NAI  CAB  CAC  131.53  3.000
 6RC  NAA  CAB  CAC  117.66  3.000
 6RC  CAH  NAI  CAB  105.82  3.000
 6RC  CAG  NAA  CAB  107.11  3.000
 6RC  CAB  NAA  CAF  122.46  3.000
 6RC  CAG  NAA  CAF  130.32  3.000
 6RC  H19  CAG  CAH  132.28  3.000
 6RC  H19  CAG  NAA  122.48  3.000
 6RC  CAH  CAG  NAA  105.24  3.000
 6RC  CAJ  CAH  CAG  128.19  3.000
 6RC  CAG  CAH  NAI  111.10  3.000
 6RC  CAJ  CAH  NAI  120.71  3.000
 6RC  H21  CAJ  H20  107.05  3.000
 6RC  H21  CAJ  OAK  110.83  3.000
 6RC  H20  CAJ  OAK  111.02  3.000
 6RC  H21  CAJ  CAH  110.75  3.000
 6RC  H20  CAJ  CAH  110.36  3.000
 6RC  OAK  CAJ  CAH  106.87  3.000
 6RC  CBA  OAK  CAJ  118.38  3.000
 6RC  NBF  CBA  CBE  124.41  3.000
 6RC  NBF  CBA  OAK  120.31  3.000
 6RC  CBE  CBA  OAK  115.28  3.000
 6RC  H22  CBE  CBD  122.01  3.000
 6RC  H22  CBE  CBA  120.21  3.000
 6RC  CBD  CBE  CBA  117.77  3.000
 6RC  H23  CBD  CBC  119.64  3.000
 6RC  H23  CBD  CBE  120.42  3.000
 6RC  CBC  CBD  CBE  119.94  3.000
 6RC  CBB  CBC  CBI  119.75  3.000
 6RC  CBB  CBC  CBD  117.31  3.000
 6RC  CBI  CBC  CBD  122.95  3.000
 6RC  H24  CBI  CBH  120.54  3.000
 6RC  H24  CBI  CBC  119.13  3.000
 6RC  CBH  CBI  CBC  120.33  3.000
 6RC  H25  CBH  CBG  119.75  3.000
 6RC  H25  CBH  CBI  120.30  3.000
 6RC  CBG  CBH  CBI  119.95  3.000
 6RC  H26  CBG  CBJ  119.73  3.000
 6RC  H26  CBG  CBH  119.47  3.000
 6RC  CBJ  CBG  CBH  120.80  3.000
 6RC  H27  CBJ  CBB  118.74  3.000
 6RC  H27  CBJ  CBG  120.98  3.000
 6RC  CBB  CBJ  CBG  120.28  3.000
 6RC  NBF  CBB  CBJ  118.98  3.000
 6RC  NBF  CBB  CBC  122.12  3.000
 6RC  CBJ  CBB  CBC  118.89  3.000
 6RC  CBB  NBF  CBA  118.44  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
 6RC  CONST_01  CAR  CAU  NAV  NAS     0.00   0.0  0
 6RC  CONST_02  CAU  CAR  CAT  NAS     0.00   0.0  0
 6RC  CONST_03  CAF  CAR  CAT  NAS   180.00   0.0  0
 6RC  CONST_04  CAU  NAV  NAS  CAT     0.00   0.0  0
 6RC  CONST_05  NAV  CAU  CAR  CAT     0.00   0.0  0
 6RC  CONST_08  CAR  CAT  NAS  NAV     0.00   0.0  0
 6RC  CONST_09  CAF  CAR  CAU  NAV   180.00   0.0  0
 6RC  CONST_12  CAG  NAA  CAF  CAR     0.00   0.0  0
 6RC  CONST_13  CAB  NAA  CAF  CAR   180.00   0.0  0
 6RC  CONST_14  NAD  CAE  CAF  CAR   180.00   0.0  0
 6RC  CONST_15  CAH  CAG  NAA  CAF   180.00   0.0  0
 6RC  CONST_16  NAI  CAB  NAA  CAF   180.00   0.0  0
 6RC  CONST_17  CAC  CAB  NAA  CAF     0.00   0.0  0
 6RC  CONST_18  CAC  NAD  CAE  CAF     0.00   0.0  0
 6RC  CONST_19  CAG  NAA  CAF  CAE   180.00   0.0  0
 6RC  CONST_20  CAB  NAA  CAF  CAE     0.00   0.0  0
 6RC  CONST_21  CAB  CAC  NAD  CAE     0.00   0.0  0
 6RC  CONST_22  NAA  CAF  CAE  NAD     0.00   0.0  0
 6RC  CONST_23  NAA  CAB  CAC  NAD     0.00   0.0  0
 6RC  CONST_24  NAI  CAB  CAC  NAD   180.00   0.0  0
 6RC  CONST_25  CAG  NAA  CAB  CAC   180.00   0.0  0
 6RC  CONST_26  CAH  NAI  CAB  CAC   180.00   0.0  0
 6RC  CONST_27  CAH  CAG  NAA  CAB     0.00   0.0  0
 6RC  CONST_28  CAG  CAH  NAI  CAB     0.00   0.0  0
 6RC  CONST_29  NAA  CAG  CAH  NAI     0.00   0.0  0
 6RC  CONST_30  CAG  NAA  CAB  NAI     0.00   0.0  0
 6RC  CONST_31  CAH  NAI  CAB  NAA     0.00   0.0  0
 6RC  CONST_32  CBC  CBD  CBE  CBA     0.00   0.0  0
 6RC  CONST_33  CBC  CBB  NBF  CBA     0.00   0.0  0
 6RC  CONST_34  CBJ  CBB  NBF  CBA   180.00   0.0  0
 6RC  CONST_35  CBI  CBC  CBD  CBE   180.00   0.0  0
 6RC  CONST_36  CBB  CBC  CBD  CBE     0.00   0.0  0
 6RC  CONST_37  CBB  NBF  CBA  CBE     0.00   0.0  0
 6RC  CONST_38  CBH  CBI  CBC  CBD   180.00   0.0  0
 6RC  CONST_39  CBJ  CBB  CBC  CBD   180.00   0.0  0
 6RC  CONST_40  NBF  CBB  CBC  CBD     0.00   0.0  0
 6RC  CONST_41  NBF  CBA  CBE  CBD     0.00   0.0  0
 6RC  CONST_42  CBG  CBH  CBI  CBC     0.00   0.0  0
 6RC  CONST_43  CBG  CBJ  CBB  CBC     0.00   0.0  0
 6RC  CONST_44  CBJ  CBG  CBH  CBI     0.00   0.0  0
 6RC  CONST_45  CBJ  CBB  CBC  CBI     0.00   0.0  0
 6RC  CONST_46  NBF  CBB  CBC  CBI   180.00   0.0  0
 6RC  CONST_47  CBB  CBC  CBI  CBH     0.00   0.0  0
 6RC  CONST_48  CBB  CBJ  CBG  CBH     0.00   0.0  0
 6RC  CONST_49  NBF  CBB  CBJ  CBG   180.00   0.0  0
 6RC  CONST_50  NAQ  CAC  NAD  CAE   180.00   0.0  0
 6RC  CONST_51  NAA  CAB  CAC  NAQ   180.00   0.0  0
 6RC  CONST_52  NAI  CAB  CAC  NAQ     0.00   0.0  0
 6RC  CONST_53  CAU  NAV  NAS  CAW   180.00   0.0  0
 6RC  CONST_54  CAR  CAT  NAS  CAW   180.00   0.0  0
 6RC  CONST_55  CAJ  CAH  NAI  CAB   180.00   0.0  0
 6RC  CONST_56  CAJ  CAH  CAG  NAA   180.00   0.0  0
 6RC  CONST_57  CBD  CBE  CBA  OAK   180.00   0.0  0
 6RC  CONST_58  CBB  NBF  CBA  OAK   180.00   0.0  0
 6RC  CONST_59  H9   CAU  NAV  NAS   180.00   0.0  0
 6RC  CONST_60  H8   CAT  NAS  NAV   180.00   0.0  0
 6RC  CONST_61  H10  CAE  CAF  CAR     0.00   0.0  0
 6RC  CONST_62  H19  CAG  NAA  CAF     0.00   0.0  0
 6RC  CONST_63  H23  CBD  CBE  CBA   180.00   0.0  0
 6RC  CONST_64  H24  CBI  CBC  CBD     0.00   0.0  0
 6RC  CONST_65  H25  CBH  CBI  CBC   180.00   0.0  0
 6RC  CONST_66  H22  CBE  CBD  CBC   180.00   0.0  0
 6RC  CONST_67  H27  CBJ  CBB  CBC   180.00   0.0  0
 6RC  CONST_68  H26  CBG  CBH  CBI   180.00   0.0  0
 6RC  Var_01    CAP  NAQ  CAC  NAD    -2.21  30.0  2
 6RC  Var_02    CAO  CAP  NAQ  CAC  -153.34  30.0  1
 6RC  Var_03    CAM  CAL  NAQ  CAC   154.06  30.0  1
 6RC  Var_04    OAN  CAO  CAP  NAQ   -55.40  30.0  1
 6RC  Var_05    OAN  CAM  CAL  NAQ    55.80  30.0  1
 6RC  Var_06    CAL  CAM  OAN  CAO   -58.31  30.0  1
 6RC  Var_07    NAV  NAS  CAW  CAX   -75.41  30.0  2
 6RC  Var_08    OAK  CAJ  CAH  NAI  -175.59  30.0  2
 6RC  Var_09    CBE  CBA  OAK  CAJ   179.44  30.0  2
 6RC  Var_10    NAS  CAW  CAX  OAY   179.50  30.0  3
 6RC  Var_11    CAW  CAX  OAY  CAZ   178.57  30.0  3
 6RC  Var_12    H1   CAZ  OAY  CAX    60.62  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
 6RC  plan-1  CAW  0.020
 6RC  plan-1  NAS  0.020
 6RC  plan-1  CAT  0.020
 6RC  plan-1  NAV  0.020
 6RC  plan-1  CAU  0.020
 6RC  plan-1  CAR  0.020
 6RC  plan-1  CAF  0.020
 6RC  plan-1  H8   0.020
 6RC  plan-1  H9   0.020
 6RC  plan-2  CAR  0.020
 6RC  plan-2  CAF  0.020
 6RC  plan-2  CAE  0.020
 6RC  plan-2  NAD  0.020
 6RC  plan-2  CAC  0.020
 6RC  plan-2  NAQ  0.020
 6RC  plan-2  CAB  0.020
 6RC  plan-2  NAI  0.020
 6RC  plan-2  NAA  0.020
 6RC  plan-2  CAG  0.020
 6RC  plan-2  CAH  0.020
 6RC  plan-2  CAJ  0.020
 6RC  plan-2  H10  0.020
 6RC  plan-2  H19  0.020
 6RC  plan-3  OAK  0.020
 6RC  plan-3  CBA  0.020
 6RC  plan-3  CBE  0.020
 6RC  plan-3  CBD  0.020
 6RC  plan-3  CBC  0.020
 6RC  plan-3  CBI  0.020
 6RC  plan-3  CBH  0.020
 6RC  plan-3  CBG  0.020
 6RC  plan-3  CBJ  0.020
 6RC  plan-3  CBB  0.020
 6RC  plan-3  NBF  0.020
 6RC  plan-3  H22  0.020
 6RC  plan-3  H23  0.020
 6RC  plan-3  H24  0.020
 6RC  plan-3  H25  0.020
 6RC  plan-3  H26  0.020
 6RC  plan-3  H27  0.020

