# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:56:55 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(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
 2RS  2RS  4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile  ligand  66  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2RS
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
 2RS  CAQ  C  CH2   0  -0.303   5.5217  -3.4271   0.6462
 2RS  CAN  C  CH2   0  -0.187   6.0803  -4.7957   0.9849
 2RS  OAX  O  O2    0  -0.485   5.8498  -5.7201  -0.0556
 2RS  CAO  C  CH2   0  -0.185   4.4724  -5.8182  -0.3409
 2RS  CAR  C  CH2   0  -0.310   3.8726  -4.4713  -0.6994
 2RS  NBI  N  NT    0  -0.428   4.0983  -3.5237   0.3775
 2RS  CAP  C  CH2   0  -0.259   3.5140  -2.2224   0.1223
 2RS  CAL  C  CH2   0  -0.488   1.9904  -2.2395   0.1632
 2RS  CAM  C  CH2   0  -0.161   1.4472  -0.8300   0.0631
 2RS  OAY  O  O2    0  -0.445   0.0182  -0.9190   0.0467
 2RS  CBD  C  CR6   0   0.386   0.9569   4.1079  -0.0752
 2RS  CAH  C  CR16  0  -0.304   2.0888   3.2876  -0.0012
 2RS  CAF  C  CR16  0  -0.233   3.3461   3.8537   0.0880
 2RS  CBA  C  CR6   0  -0.016   3.5091   5.2377   0.1038
 2RS  CAE  C  CSP   0   0.049   4.8096   5.8074   0.1998
 2RS  NAD  N  NS    0  -0.261   5.8632   6.2697   0.2794
 2RS  CAG  C  CR16  0  -0.229   2.3832   6.0603   0.0258
 2RS  CAI  C  CR16  0  -0.344   1.1292   5.5003  -0.0625
 2RS  NAS  N  N     0  -0.521  -2.1938   2.3530  -0.2089
 2RS  CBF  C  CR6   0   0.595  -2.7078   1.1207  -0.1695
 2RS  CBG  C  CR6   0   0.625  -0.6921   0.1876  -0.0342
 2RS  NAU  N  N     0  -0.491  -1.9965  -0.0034  -0.0697
 2RS  NAT  N  N     0  -0.540  -0.0627   1.3507  -0.0673
 2RS  CBE  C  CR6   0   0.628  -0.8715   2.4025  -0.1449
 2RS  CBH  C  CR6   0   0.178  -4.7786  -0.1811  -0.1456
 2RS  CBB  C  CR6   0   0.124  -5.4910  -0.4439   1.0273
 2RS  CAB  C  CH3   0  -0.727  -5.4470   0.5161   2.1799
 2RS  CAJ  C  CR16  0  -0.395  -6.2374  -1.6138   1.1053
 2RS  CAZ  C  CR6   0   0.138  -6.2824  -2.5220   0.0523
 2RS  CAA  C  CH3   0  -0.724  -7.1149  -3.7675   0.1463
 2RS  CAK  C  CR16  0  -0.397  -5.5612  -2.2310  -1.1002
 2RS  CBC  C  CR6   0   0.144  -4.8105  -1.0658  -1.2252
 2RS  CAC  C  CH3   0  -0.738  -4.0581  -0.7858  -2.4909
 2RS  H1   H  HCH2  0   0.242   5.6852  -2.7580   1.4947
 2RS  H2   H  HCH2  0   0.196   6.0753  -3.0052  -0.2109
 2RS  H3   H  HCH2  0   0.236   7.1592  -4.7355   1.1366
 2RS  H4   H  HCH2  0   0.199   5.6261  -5.1498   1.9212
 2RS  H5   H  HCH2  0   0.236   4.3602  -6.5111  -1.1759
 2RS  H6   H  HCH2  0   0.199   3.9302  -6.2351   0.5197
 2RS  H7   H  HCH2  0   0.196   4.3015  -4.1129  -1.6519
 2RS  H8   H  HCH2  0   0.244   2.8022  -4.6099  -0.8621
 2RS  H10  H  HCH2  0   0.233   3.8778  -1.5419   0.8981
 2RS  H11  H  HCH2  0   0.196   3.8552  -1.8032  -0.8403
 2RS  H12  H  HCH2  0   0.242   1.5860  -2.8366  -0.6576
 2RS  H13  H  HCH2  0   0.238   1.6640  -2.7001   1.0989
 2RS  H14  H  HCH2  0   0.235   1.7738  -0.2263   0.9138
 2RS  H15  H  HCH2  0   0.234   1.7972  -0.3401  -0.8497
 2RS  H16  H  HNH1  0   0.419  -1.0524   4.3772  -0.2188
 2RS  H17  H  HCR6  0   0.317   1.9894   2.2155  -0.0111
 2RS  H18  H  HCR6  0   0.281   4.2101   3.2058   0.1467
 2RS  H19  H  HCR6  0   0.283   2.4904   7.1363   0.0357
 2RS  H20  H  HCR6  0   0.286   0.2647   6.1499  -0.1205
 2RS  H21  H  HNH1  0   0.402  -4.5489   1.9009  -0.2162
 2RS  H22  H  HCH3  0   0.247  -5.8708   1.4869   1.9152
 2RS  H23  H  HCH3  0   0.250  -6.0124   0.1332   3.0282
 2RS  H24  H  HCH3  0   0.248  -4.4242   0.6970   2.5142
 2RS  H25  H  HCR6  0   0.239  -6.7905  -1.8251   2.0141
 2RS  H26  H  HCH3  0   0.248  -8.1283  -3.5877  -0.2190
 2RS  H27  H  HCH3  0   0.243  -6.6954  -4.5766  -0.4507
 2RS  H28  H  HCH3  0   0.243  -7.2000  -4.1155   1.1754
 2RS  H29  H  HCR6  0   0.240  -5.5865  -2.9264  -1.9323
 2RS  H30  H  HCH3  0   0.252  -2.9918  -0.9811  -2.3642
 2RS  H31  H  HCH3  0   0.247  -4.4165  -1.4174  -3.3025
 2RS  H32  H  HCH3  0   0.243  -4.1596   0.2541  -2.8024
 2RS  NAW  N  NH1   0  -0.744  -4.0447   1.0268  -0.2342
 2RS  NAV  N  NH1   0  -0.766  -0.3471   3.6568  -0.1617

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
 2RS  CAN  OAX  single    1.411  0.020  1.411
 2RS  CAN  CAQ  single    1.517  0.020  1.517
 2RS  OAX  CAO  single    1.410  0.020  1.410
 2RS  CAQ  NBI  single    1.452  0.020  1.452
 2RS  CAO  CAR  single    1.517  0.020  1.517
 2RS  NBI  CAR  single    1.452  0.020  1.452
 2RS  NBI  CAP  single    1.449  0.020  1.449
 2RS  CAP  CAL  single    1.524  0.020  1.524
 2RS  CAL  CAM  single    1.514  0.020  1.514
 2RS  CAM  OAY  single    1.432  0.020  1.432
 2RS  OAY  CBG  single    1.317  0.020  1.317
 2RS  CBG  NAT  aromatic  1.323  0.020  1.323
 2RS  CBG  NAU  aromatic  1.319  0.020  1.319
 2RS  NAT  CBE  aromatic  1.329  0.020  1.329
 2RS  NAU  CBF  aromatic  1.334  0.020  1.334
 2RS  CBE  NAV  single    1.360  0.020  1.360
 2RS  CBE  NAS  aromatic  1.325  0.020  1.325
 2RS  NAV  CBD  single    1.383  0.020  1.383
 2RS  CBF  NAS  aromatic  1.336  0.020  1.336
 2RS  CBF  NAW  single    1.342  0.020  1.342
 2RS  CAH  CBD  aromatic  1.400  0.020  1.400
 2RS  CAH  CAF  aromatic  1.382  0.020  1.382
 2RS  CBD  CAI  aromatic  1.403  0.020  1.403
 2RS  NAW  CBH  single    1.416  0.020  1.416
 2RS  CAF  CBA  aromatic  1.394  0.020  1.394
 2RS  CAI  CAG  aromatic  1.376  0.020  1.376
 2RS  CAC  CBC  single    1.499  0.020  1.499
 2RS  CBA  CAG  aromatic  1.397  0.020  1.397
 2RS  CBA  CAE  single    1.423  0.020  1.423
 2RS  CBH  CBC  aromatic  1.396  0.020  1.396
 2RS  CBH  CBB  aromatic  1.397  0.020  1.397
 2RS  CAB  CBB  single    1.501  0.020  1.501
 2RS  CBC  CAK  aromatic  1.392  0.020  1.392
 2RS  CAE  NAD  triple    1.153  0.020  1.153
 2RS  CBB  CAJ  aromatic  1.390  0.020  1.390
 2RS  CAK  CAZ  aromatic  1.390  0.020  1.390
 2RS  CAJ  CAZ  aromatic  1.391  0.020  1.391
 2RS  CAZ  CAA  single    1.501  0.020  1.501
 2RS  CAQ  H1   single    0.970  0.020  1.090
 2RS  CAQ  H2   single    0.970  0.020  1.090
 2RS  CAN  H3   single    0.970  0.020  1.090
 2RS  CAN  H4   single    0.970  0.020  1.090
 2RS  CAO  H5   single    0.970  0.020  1.090
 2RS  CAO  H6   single    0.970  0.020  1.090
 2RS  CAR  H7   single    0.970  0.020  1.090
 2RS  CAR  H8   single    0.970  0.020  1.090
 2RS  CAP  H10  single    0.970  0.020  1.090
 2RS  CAP  H11  single    0.970  0.020  1.090
 2RS  CAL  H12  single    0.970  0.020  1.090
 2RS  CAL  H13  single    0.970  0.020  1.090
 2RS  CAM  H14  single    0.970  0.020  1.090
 2RS  CAM  H15  single    0.970  0.020  1.090
 2RS  NAV  H16  single    0.860  0.020  1.020
 2RS  CAH  H17  single    0.930  0.020  1.080
 2RS  CAF  H18  single    0.930  0.020  1.080
 2RS  CAG  H19  single    0.930  0.020  1.080
 2RS  CAI  H20  single    0.930  0.020  1.080
 2RS  NAW  H21  single    0.860  0.020  1.020
 2RS  CAB  H22  single    0.970  0.020  1.090
 2RS  CAB  H23  single    0.970  0.020  1.090
 2RS  CAB  H24  single    0.970  0.020  1.090
 2RS  CAJ  H25  single    0.930  0.020  1.080
 2RS  CAA  H26  single    0.970  0.020  1.090
 2RS  CAA  H27  single    0.970  0.020  1.090
 2RS  CAA  H28  single    0.970  0.020  1.090
 2RS  CAK  H29  single    0.930  0.020  1.080
 2RS  CAC  H30  single    0.970  0.020  1.090
 2RS  CAC  H31  single    0.970  0.020  1.090
 2RS  CAC  H32  single    0.970  0.020  1.090

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
 2RS  H2   CAQ  H1   107.08  3.000
 2RS  H2   CAQ  NBI  111.92  3.000
 2RS  H1   CAQ  NBI  109.34  3.000
 2RS  H2   CAQ  CAN  109.48  3.000
 2RS  H1   CAQ  CAN  108.91  3.000
 2RS  NBI  CAQ  CAN  110.03  3.000
 2RS  H4   CAN  H3   107.93  3.000
 2RS  H4   CAN  OAX  110.47  3.000
 2RS  H3   CAN  OAX  107.48  3.000
 2RS  H4   CAN  CAQ  109.19  3.000
 2RS  H3   CAN  CAQ  110.21  3.000
 2RS  OAX  CAN  CAQ  111.50  3.000
 2RS  CAO  OAX  CAN  110.75  3.000
 2RS  H6   CAO  H5   107.92  3.000
 2RS  H6   CAO  CAR  109.07  3.000
 2RS  H5   CAO  CAR  110.02  3.000
 2RS  H6   CAO  OAX  110.47  3.000
 2RS  H5   CAO  OAX  107.43  3.000
 2RS  CAR  CAO  OAX  111.86  3.000
 2RS  H8   CAR  H7   107.07  3.000
 2RS  H8   CAR  NBI  110.23  3.000
 2RS  H7   CAR  NBI  111.56  3.000
 2RS  H8   CAR  CAO  108.07  3.000
 2RS  H7   CAR  CAO  109.77  3.000
 2RS  NBI  CAR  CAO  110.03  3.000
 2RS  CAP  NBI  CAR  113.12  3.000
 2RS  CAP  NBI  CAQ  111.61  3.000
 2RS  CAR  NBI  CAQ  109.46  3.000
 2RS  H11  CAP  H10  106.22  3.000
 2RS  H11  CAP  CAL  109.67  3.000
 2RS  H10  CAP  CAL  108.68  3.000
 2RS  H11  CAP  NBI  111.71  3.000
 2RS  H10  CAP  NBI  107.43  3.000
 2RS  CAL  CAP  NBI  112.85  3.000
 2RS  H13  CAL  H12  107.60  3.000
 2RS  H13  CAL  CAM  109.99  3.000
 2RS  H12  CAL  CAM  109.05  3.000
 2RS  H13  CAL  CAP  109.04  3.000
 2RS  H12  CAL  CAP  110.86  3.000
 2RS  CAM  CAL  CAP  110.27  3.000
 2RS  H15  CAM  H14  107.85  3.000
 2RS  H15  CAM  OAY  109.75  3.000
 2RS  H14  CAM  OAY  109.96  3.000
 2RS  H15  CAM  CAL  110.94  3.000
 2RS  H14  CAM  CAL  110.83  3.000
 2RS  OAY  CAM  CAL  107.52  3.000
 2RS  CBG  OAY  CAM  119.12  3.000
 2RS  CAI  CBD  CAH  118.80  3.000
 2RS  CAI  CBD  NAV  116.12  3.000
 2RS  CAH  CBD  NAV  125.08  3.000
 2RS  H17  CAH  CAF  119.51  3.000
 2RS  H17  CAH  CBD  120.56  3.000
 2RS  CAF  CAH  CBD  119.94  3.000
 2RS  H18  CAF  CBA  120.06  3.000
 2RS  H18  CAF  CAH  119.01  3.000
 2RS  CBA  CAF  CAH  120.94  3.000
 2RS  CAG  CBA  CAE  120.31  3.000
 2RS  CAE  CBA  CAF  120.35  3.000
 2RS  CAG  CBA  CAF  119.34  3.000
 2RS  NAD  CAE  CBA  180.00  3.000
 2RS  H19  CAG  CAI  119.72  3.000
 2RS  H19  CAG  CBA  120.38  3.000
 2RS  CAI  CAG  CBA  119.90  3.000
 2RS  H20  CAI  CAG  119.13  3.000
 2RS  H20  CAI  CBD  119.79  3.000
 2RS  CAG  CAI  CBD  121.08  3.000
 2RS  CBE  NAS  CBF  114.65  3.000
 2RS  NAW  CBF  NAU  118.42  3.000
 2RS  NAW  CBF  NAS  116.52  3.000
 2RS  NAU  CBF  NAS  125.06  3.000
 2RS  NAT  CBG  NAU  126.68  3.000
 2RS  NAU  CBG  OAY  114.41  3.000
 2RS  NAT  CBG  OAY  118.91  3.000
 2RS  CBG  NAU  CBF  114.04  3.000
 2RS  CBE  NAT  CBG  114.06  3.000
 2RS  NAT  CBE  NAS  125.50  3.000
 2RS  NAS  CBE  NAV  114.76  3.000
 2RS  NAT  CBE  NAV  119.74  3.000
 2RS  CBC  CBH  CBB  121.22  3.000
 2RS  CBB  CBH  NAW  118.50  3.000
 2RS  CBC  CBH  NAW  120.26  3.000
 2RS  CAJ  CBB  CAB  120.73  3.000
 2RS  CAJ  CBB  CBH  118.64  3.000
 2RS  CAB  CBB  CBH  120.63  3.000
 2RS  H24  CAB  H23  107.84  3.000
 2RS  H24  CAB  H22  106.91  3.000
 2RS  H23  CAB  H22  107.46  3.000
 2RS  H24  CAB  CBB  111.64  3.000
 2RS  H23  CAB  CBB  110.99  3.000
 2RS  H22  CAB  CBB  111.79  3.000
 2RS  H25  CAJ  CAZ  119.37  3.000
 2RS  H25  CAJ  CBB  119.00  3.000
 2RS  CAZ  CAJ  CBB  121.62  3.000
 2RS  CAK  CAZ  CAA  120.88  3.000
 2RS  CAA  CAZ  CAJ  120.81  3.000
 2RS  CAK  CAZ  CAJ  118.29  3.000
 2RS  H28  CAA  H27  108.08  3.000
 2RS  H28  CAA  H26  107.22  3.000
 2RS  H27  CAA  H26  107.22  3.000
 2RS  H28  CAA  CAZ  111.56  3.000
 2RS  H27  CAA  CAZ  111.62  3.000
 2RS  H26  CAA  CAZ  110.92  3.000
 2RS  H29  CAK  CBC  118.71  3.000
 2RS  H29  CAK  CAZ  119.32  3.000
 2RS  CBC  CAK  CAZ  121.97  3.000
 2RS  CAC  CBC  CAK  120.21  3.000
 2RS  CAK  CBC  CBH  118.25  3.000
 2RS  CAC  CBC  CBH  121.54  3.000
 2RS  H32  CAC  H31  108.03  3.000
 2RS  H32  CAC  H30  107.15  3.000
 2RS  H31  CAC  H30  107.71  3.000
 2RS  H32  CAC  CBC  111.88  3.000
 2RS  H31  CAC  CBC  110.84  3.000
 2RS  H30  CAC  CBC  111.04  3.000
 2RS  H21  NAW  CBH  118.60  3.000
 2RS  H21  NAW  CBF  115.87  3.000
 2RS  CBH  NAW  CBF  124.96  3.000
 2RS  H16  NAV  CBE  112.92  3.000
 2RS  H16  NAV  CBD  115.43  3.000
 2RS  CBE  NAV  CBD  131.61  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
 2RS  CONST_01  CBA  CAF  CAH  CBD     0.00   0.0  0
 2RS  CONST_02  CBA  CAG  CAI  CBD     0.00   0.0  0
 2RS  CONST_03  CAG  CAI  CBD  CAH     0.00   0.0  0
 2RS  CONST_04  CAG  CBA  CAF  CAH     0.00   0.0  0
 2RS  CONST_05  CAI  CBD  CAH  CAF     0.00   0.0  0
 2RS  CONST_06  CAI  CAG  CBA  CAF     0.00   0.0  0
 2RS  CONST_07  CBG  NAT  CBE  NAS     0.00   0.0  0
 2RS  CONST_08  CBG  NAU  CBF  NAS     0.00   0.0  0
 2RS  CONST_09  NAT  CBG  NAU  CBF     0.00   0.0  0
 2RS  CONST_10  NAT  CBE  NAS  CBF     0.00   0.0  0
 2RS  CONST_11  CBE  NAT  CBG  NAU     0.00   0.0  0
 2RS  CONST_12  CBE  NAS  CBF  NAU     0.00   0.0  0
 2RS  CONST_13  CAZ  CAK  CBC  CBH     0.00   0.0  0
 2RS  CONST_14  CAZ  CAJ  CBB  CBH     0.00   0.0  0
 2RS  CONST_15  CAK  CBC  CBH  CBB     0.00   0.0  0
 2RS  CONST_16  CAK  CAZ  CAJ  CBB     0.00   0.0  0
 2RS  CONST_17  CBC  CBH  CBB  CAJ     0.00   0.0  0
 2RS  CONST_18  CBC  CAK  CAZ  CAJ     0.00   0.0  0
 2RS  CONST_19  CBE  NAT  CBG  OAY   180.00   0.0  0
 2RS  CONST_20  CBF  NAU  CBG  OAY   180.00   0.0  0
 2RS  CONST_21  CBG  NAT  CBE  NAV   180.00   0.0  0
 2RS  CONST_22  CBF  NAS  CBE  NAV   180.00   0.0  0
 2RS  CONST_23  CAF  CAH  CBD  NAV   180.00   0.0  0
 2RS  CONST_24  CAG  CAI  CBD  NAV   180.00   0.0  0
 2RS  CONST_25  CAE  CBA  CAF  CAH   180.00   0.0  0
 2RS  CONST_26  CAI  CAG  CBA  CAE   180.00   0.0  0
 2RS  CONST_27  NAW  CBF  NAU  CBG   180.00   0.0  0
 2RS  CONST_28  NAW  CBF  NAS  CBE   180.00   0.0  0
 2RS  CONST_29  CAK  CBC  CBH  NAW   180.00   0.0  0
 2RS  CONST_30  CAJ  CBB  CBH  NAW   180.00   0.0  0
 2RS  CONST_31  CAC  CBC  CBH  CBB   180.00   0.0  0
 2RS  CONST_32  CAA  CAZ  CAJ  CBB   180.00   0.0  0
 2RS  CONST_33  CBC  CBH  CBB  CAB   180.00   0.0  0
 2RS  CONST_34  CAZ  CAJ  CBB  CAB   180.00   0.0  0
 2RS  CONST_35  CAC  CBC  CAK  CAZ   180.00   0.0  0
 2RS  CONST_36  CBC  CAK  CAZ  CAA   180.00   0.0  0
 2RS  CONST_37  H18  CAF  CAH  CBD   180.00   0.0  0
 2RS  CONST_38  H19  CAG  CAI  CBD   180.00   0.0  0
 2RS  CONST_39  H20  CAI  CBD  CAH   180.00   0.0  0
 2RS  CONST_40  H17  CAH  CAF  CBA   180.00   0.0  0
 2RS  CONST_41  H29  CAK  CBC  CBH   180.00   0.0  0
 2RS  CONST_42  H25  CAJ  CBB  CBH   180.00   0.0  0
 2RS  Var_01    CAO  CAR  NBI  CAQ    56.70  30.0  1
 2RS  Var_02    CAR  CAO  OAX  CAN    56.84  30.0  1
 2RS  Var_03    CAR  NBI  CAQ  CAN   -57.18  30.0  1
 2RS  Var_04    NBI  CAQ  CAN  OAX    57.80  30.0  1
 2RS  Var_05    NBI  CAR  CAO  OAX   -57.01  30.0  1
 2RS  Var_06    NAT  CBE  NAV  CBD    -1.98  30.0  3
 2RS  Var_07    CBE  NAV  CBD  CAH     2.96  30.0  2
 2RS  Var_08    CBH  NAW  CBF  NAS  -176.95  30.0  2
 2RS  Var_09    CBC  CBH  NAW  CBF   -74.90  30.0  2
 2RS  Var_10    H3   CAN  OAX  CAO  -178.01  30.0  1
 2RS  Var_11    CAL  CAP  NBI  CAQ  -166.43  30.0  3
 2RS  Var_12    NAT  CBG  OAY  CAM    -1.52  30.0  2
 2RS  Var_13    H30  CAC  CBC  CBH    76.45  30.0  2
 2RS  Var_14    H22  CAB  CBB  CBH    63.06  30.0  2
 2RS  Var_15    H26  CAA  CAZ  CAJ    89.49  30.0  2
 2RS  Var_16    CAM  CAL  CAP  NBI   172.93  30.0  3
 2RS  Var_17    H14  CAM  OAY  CBG    59.14  30.0  1
 2RS  Var_18    OAY  CAM  CAL  CAP   177.47  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
 2RS  plan-1  CBD  0.020
 2RS  plan-1  CAH  0.020
 2RS  plan-1  CAF  0.020
 2RS  plan-1  CBA  0.020
 2RS  plan-1  CAE  0.020
 2RS  plan-1  NAD  0.020
 2RS  plan-1  CAG  0.020
 2RS  plan-1  CAI  0.020
 2RS  plan-1  H17  0.020
 2RS  plan-1  H18  0.020
 2RS  plan-1  H19  0.020
 2RS  plan-1  H20  0.020
 2RS  plan-1  NAV  0.020
 2RS  plan-2  OAY  0.020
 2RS  plan-2  NAS  0.020
 2RS  plan-2  CBF  0.020
 2RS  plan-2  CBG  0.020
 2RS  plan-2  NAU  0.020
 2RS  plan-2  NAT  0.020
 2RS  plan-2  CBE  0.020
 2RS  plan-2  NAW  0.020
 2RS  plan-2  NAV  0.020
 2RS  plan-3  CBH  0.020
 2RS  plan-3  CBB  0.020
 2RS  plan-3  CAB  0.020
 2RS  plan-3  CAJ  0.020
 2RS  plan-3  CAZ  0.020
 2RS  plan-3  CAA  0.020
 2RS  plan-3  CAK  0.020
 2RS  plan-3  CBC  0.020
 2RS  plan-3  CAC  0.020
 2RS  plan-3  H25  0.020
 2RS  plan-3  H29  0.020
 2RS  plan-3  NAW  0.020

