# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:49:32 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
#
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
 R1W  R1W  "~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide"
  ligand  65  35  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R1W
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
 R1W  CAA  C   CH3   0  -0.658  12.1030   -8.5711  -0.5611
 R1W  CAB  C   CH2   0  -0.575  11.8425   -7.7760   0.7080
 R1W  CAC  C   C     0   0.538  12.1678   -8.5477   1.9689
 R1W  CAF  C   CR6   0   0.295  11.6196   -8.8101   4.3205
 R1W  CAG  C   CR16  0  -0.317  10.7424   -9.8084   4.7147
 R1W  CAH  C   CR6   0  -0.024  10.8937  -10.4650   5.9336
 R1W  CAI  C   CR5   0  -0.073  10.0119  -11.5891   6.2780
 R1W  CAJ  C   CR5   0   0.381   9.8144  -12.7008   5.4843
 R1W  CAK  C   CR6   0  -0.009  10.4046  -13.0358   4.1911
 R1W  CAL  C   CR16  0  -0.277  11.7575  -12.8011   3.9298
 R1W  CAM  C   CR16  0  -0.317  12.3089  -13.0694   2.6956
 R1W  CAN  C   CR6   0   0.372  11.5344  -13.5943   1.6460
 R1W  CAP  C   CH2   0  -0.306  13.4079  -14.4201   0.3143
 R1W  CAQ  C   CH2   0  -0.281  14.0459  -14.1570  -1.0346
 R1W  CAS  C   CH3   0  -0.516  13.8114  -14.4556  -3.3970
 R1W  CAT  C   CH2   0  -0.277  11.9109  -13.9530  -2.0303
 R1W  CAU  C   CH2   0  -0.312  11.2298  -14.2047  -0.6969
 R1W  CAV  C   CR16  0  -0.347  10.1844  -13.8559   1.9206
 R1W  CAW  C   CR16  0  -0.287   9.6366  -13.5755   3.1625
 R1W  CAY  C   CR56  0   0.447   8.5089  -13.0055   7.2703
 R1W  CBA  C   CR16  0  -0.092   7.3837  -12.8591   9.1926
 R1W  CBB  C   CR16  0  -0.320   7.9388  -11.6087   9.4704
 R1W  CBC  C   CR6   0  -0.127   8.8362  -11.0546   8.5756
 R1W  CBE  C   CR56  0   0.163   9.1801  -11.7658   7.4286
 R1W  CBF  C   CR16  0  -0.285  11.9426  -10.0733   6.7605
 R1W  CBG  C   CR16  0  -0.306  12.8034   -9.0570   6.3757
 R1W  CBH  C   CR6   0   0.077  12.6675   -8.4071   5.1519
 R1W  CBI  C   CH3   0  -0.725  13.6132   -7.3178   4.7444
 R1W  NAE  N   NH1   0  -0.748  11.4370   -8.1995   3.0537
 R1W  NAO  N   NT    0  -0.516  12.0923  -13.8016   0.3950
 R1W  NAR  N   NT    0  -0.410  13.1902  -14.6246  -2.1035
 R1W  NAX  N   NR15  0  -0.724   8.9074  -13.5332   6.0847
 R1W  NAZ  N   N     0  -0.422   7.6466  -13.5615   8.1015
 R1W  OAD  O   O     0  -0.478  13.0401   -9.3993   2.0136
 R1W  CL1  CL  CL    0  -0.112   9.4813   -9.4869   8.8921
 R1W  H1   H   HCH3  0   0.235  11.8597   -7.9707  -1.4367
 R1W  H2   H   HCH3  0   0.229  13.1475   -8.8670  -0.6422
 R1W  H3   H   HCH3  0   0.228  11.4939   -9.4746  -0.5990
 R1W  H4   H   HCH2  0   0.270  12.4627   -6.8740   0.7147
 R1W  H5   H   HCH2  0   0.252  10.8084   -7.4260   0.7340
 R1W  H6   H   HCR6  0   0.250   9.9383  -10.0927   4.0470
 R1W  H7   H   HCR6  0   0.257  12.3949  -12.3981   4.7057
 R1W  H8   H   HCR6  0   0.262  13.3554  -12.8425   2.5446
 R1W  H9   H   HCH2  0   0.220  13.3293  -15.5048   0.4735
 R1W  H10  H   HCH2  0   0.256  14.0636  -14.0264   1.0873
 R1W  H11  H   HCH2  0   0.240  15.0003  -14.6866  -1.0778
 R1W  H12  H   HCH2  0   0.194  14.2649  -13.0789  -1.1293
 R1W  H13  H   HCH3  0   0.233  14.7537  -15.0041  -3.4321
 R1W  H14  H   HCH3  0   0.233  13.1628  -14.8537  -4.1788
 R1W  H15  H   HCH3  0   0.192  14.0258  -13.4032  -3.6404
 R1W  H16  H   HCH2  0   0.193  12.0159  -12.8635  -2.1771
 R1W  H17  H   HCH2  0   0.241  11.2612  -14.3240  -2.8264
 R1W  H18  H   HCH2  0   0.252  10.3133  -13.6147  -0.6754
 R1W  H19  H   HCH2  0   0.216  10.9440  -15.2641  -0.6197
 R1W  H20  H   HCR6  0   0.269   9.5394  -14.2858   1.1676
 R1W  H21  H   HCR6  0   0.254   8.5829  -13.7763   3.3167
 R1W  H22  H   HCR6  0   0.264   6.6835  -13.2949   9.8956
 R1W  H23  H   HCR6  0   0.284   7.6581  -11.0846  10.3731
 R1W  H24  H   HCR6  0   0.246  12.1013  -10.5758   7.7060
 R1W  H25  H   HCR6  0   0.249  13.6096   -8.7673   7.0388
 R1W  H26  H   HCH3  0   0.243  13.0797   -6.4150   4.4451
 R1W  H27  H   HCH3  0   0.248  14.2826   -7.0586   5.5630
 R1W  H28  H   HCH3  0   0.247  14.2288   -7.6222   3.8966
 R1W  H29  H   HNH1  0   0.404  10.6750   -7.5484   2.9388
 R1W  H31  H   HNR5  0   0.415   8.6380  -14.4438   5.7446

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
 R1W  CAS  NAR  single    1.445  0.020  1.445
 R1W  NAR  CAT  single    1.447  0.020  1.447
 R1W  NAR  CAQ  single    1.447  0.020  1.447
 R1W  CAT  CAU  single    1.518  0.020  1.518
 R1W  CAQ  CAP  single    1.515  0.020  1.515
 R1W  CAU  NAO  single    1.449  0.020  1.449
 R1W  CAP  NAO  single    1.456  0.020  1.456
 R1W  CAA  CAB  single    1.520  0.020  1.520
 R1W  NAO  CAN  single    1.385  0.020  1.385
 R1W  CAN  CAV  aromatic  1.402  0.020  1.402
 R1W  CAN  CAM  aromatic  1.406  0.020  1.406
 R1W  CAB  CAC  single    1.514  0.020  1.514
 R1W  OAD  CAC  double    1.220  0.020  1.220
 R1W  CAV  CAW  aromatic  1.386  0.020  1.386
 R1W  CAM  CAL  aromatic  1.378  0.020  1.378
 R1W  CAC  NAE  single    1.354  0.020  1.354
 R1W  CAW  CAK  aromatic  1.393  0.020  1.393
 R1W  CAL  CAK  aromatic  1.398  0.020  1.398
 R1W  NAE  CAF  single    1.418  0.020  1.418
 R1W  CAK  CAJ  single    1.460  0.020  1.460
 R1W  CAF  CAG  aromatic  1.386  0.020  1.386
 R1W  CAF  CBH  aromatic  1.397  0.020  1.397
 R1W  CAG  CAH  aromatic  1.393  0.020  1.393
 R1W  CAJ  NAX  aromatic  1.370  0.020  1.370
 R1W  CAJ  CAI  aromatic  1.380  0.020  1.380
 R1W  CBI  CBH  single    1.499  0.020  1.499
 R1W  CBH  CBG  aromatic  1.392  0.020  1.392
 R1W  NAX  CAY  aromatic  1.358  0.020  1.358
 R1W  CAH  CAI  single    1.470  0.020  1.470
 R1W  CAH  CBF  aromatic  1.392  0.020  1.392
 R1W  CAI  CBE  aromatic  1.431  0.020  1.431
 R1W  CBG  CBF  aromatic  1.386  0.020  1.386
 R1W  CAY  CBE  aromatic  1.419  0.020  1.419
 R1W  CAY  NAZ  aromatic  1.320  0.020  1.320
 R1W  CBE  CBC  aromatic  1.393  0.020  1.393
 R1W  NAZ  CBA  aromatic  1.324  0.020  1.324
 R1W  CBC  CL1  single    1.724  0.020  1.724
 R1W  CBC  CBB  aromatic  1.383  0.020  1.383
 R1W  CBA  CBB  aromatic  1.396  0.020  1.396
 R1W  CAA  H1   single    0.970  0.020  1.090
 R1W  CAA  H2   single    0.970  0.020  1.090
 R1W  CAA  H3   single    0.970  0.020  1.090
 R1W  CAB  H4   single    0.970  0.020  1.090
 R1W  CAB  H5   single    0.970  0.020  1.090
 R1W  CAG  H6   single    0.930  0.020  1.080
 R1W  CAL  H7   single    0.930  0.020  1.080
 R1W  CAM  H8   single    0.930  0.020  1.080
 R1W  CAP  H9   single    0.970  0.020  1.090
 R1W  CAP  H10  single    0.970  0.020  1.090
 R1W  CAQ  H11  single    0.970  0.020  1.090
 R1W  CAQ  H12  single    0.970  0.020  1.090
 R1W  CAS  H13  single    0.970  0.020  1.090
 R1W  CAS  H14  single    0.970  0.020  1.090
 R1W  CAS  H15  single    0.970  0.020  1.090
 R1W  CAT  H16  single    0.970  0.020  1.090
 R1W  CAT  H17  single    0.970  0.020  1.090
 R1W  CAU  H18  single    0.970  0.020  1.090
 R1W  CAU  H19  single    0.970  0.020  1.090
 R1W  CAV  H20  single    0.930  0.020  1.080
 R1W  CAW  H21  single    0.930  0.020  1.080
 R1W  CBA  H22  single    0.930  0.020  1.080
 R1W  CBB  H23  single    0.930  0.020  1.080
 R1W  CBF  H24  single    0.930  0.020  1.080
 R1W  CBG  H25  single    0.930  0.020  1.080
 R1W  CBI  H26  single    0.970  0.020  1.090
 R1W  CBI  H27  single    0.970  0.020  1.090
 R1W  CBI  H28  single    0.970  0.020  1.090
 R1W  NAE  H29  single    0.860  0.020  1.020
 R1W  NAX  H31  single    0.860  0.020  1.020

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
 R1W  H3   CAA  H2   107.95  3.000
 R1W  H3   CAA  H1   107.70  3.000
 R1W  H2   CAA  H1   107.72  3.000
 R1W  H3   CAA  CAB  111.51  3.000
 R1W  H2   CAA  CAB  111.64  3.000
 R1W  H1   CAA  CAB  110.16  3.000
 R1W  H5   CAB  H4   105.80  3.000
 R1W  H5   CAB  CAC  110.31  3.000
 R1W  H4   CAB  CAC  107.05  3.000
 R1W  H5   CAB  CAA  110.48  3.000
 R1W  H4   CAB  CAA  109.81  3.000
 R1W  CAC  CAB  CAA  113.08  3.000
 R1W  OAD  CAC  NAE  122.43  3.000
 R1W  NAE  CAC  CAB  114.86  3.000
 R1W  OAD  CAC  CAB  122.70  3.000
 R1W  NAE  CAF  CBH  120.26  3.000
 R1W  CBH  CAF  CAG  120.87  3.000
 R1W  NAE  CAF  CAG  118.86  3.000
 R1W  H6   CAG  CAH  119.76  3.000
 R1W  H6   CAG  CAF  118.91  3.000
 R1W  CAH  CAG  CAF  121.31  3.000
 R1W  CBF  CAH  CAI  121.88  3.000
 R1W  CBF  CAH  CAG  117.98  3.000
 R1W  CAI  CAH  CAG  120.03  3.000
 R1W  CBE  CAI  CAJ  106.25  3.000
 R1W  CBE  CAI  CAH  129.18  3.000
 R1W  CAJ  CAI  CAH  124.55  3.000
 R1W  NAX  CAJ  CAK  121.09  3.000
 R1W  NAX  CAJ  CAI  109.40  3.000
 R1W  CAK  CAJ  CAI  129.51  3.000
 R1W  CAW  CAK  CAL  117.44  3.000
 R1W  CAL  CAK  CAJ  121.21  3.000
 R1W  CAW  CAK  CAJ  121.34  3.000
 R1W  H7   CAL  CAM  118.62  3.000
 R1W  H7   CAL  CAK  119.91  3.000
 R1W  CAM  CAL  CAK  121.47  3.000
 R1W  H8   CAM  CAN  120.48  3.000
 R1W  H8   CAM  CAL  118.12  3.000
 R1W  CAN  CAM  CAL  121.38  3.000
 R1W  NAO  CAN  CAV  122.46  3.000
 R1W  CAV  CAN  CAM  116.99  3.000
 R1W  NAO  CAN  CAM  120.54  3.000
 R1W  H10  CAP  H9   107.31  3.000
 R1W  H10  CAP  NAO  110.58  3.000
 R1W  H9   CAP  NAO  110.28  3.000
 R1W  H10  CAP  CAQ  108.43  3.000
 R1W  H9   CAP  CAQ  109.29  3.000
 R1W  NAO  CAP  CAQ  110.86  3.000
 R1W  H12  CAQ  H11  107.26  3.000
 R1W  H12  CAQ  NAR  111.68  3.000
 R1W  H11  CAQ  NAR  109.32  3.000
 R1W  H12  CAQ  CAP  109.23  3.000
 R1W  H11  CAQ  CAP  108.60  3.000
 R1W  NAR  CAQ  CAP  110.64  3.000
 R1W  H15  CAS  H14  107.82  3.000
 R1W  H15  CAS  H13  107.77  3.000
 R1W  H14  CAS  H13  107.87  3.000
 R1W  H15  CAS  NAR  113.16  3.000
 R1W  H14  CAS  NAR  110.08  3.000
 R1W  H13  CAS  NAR  109.96  3.000
 R1W  H17  CAT  H16  107.14  3.000
 R1W  H17  CAT  NAR  109.35  3.000
 R1W  H16  CAT  NAR  111.54  3.000
 R1W  H17  CAT  CAU  108.47  3.000
 R1W  H16  CAT  CAU  108.84  3.000
 R1W  NAR  CAT  CAU  111.35  3.000
 R1W  H19  CAU  H18  107.54  3.000
 R1W  H19  CAU  NAO  111.70  3.000
 R1W  H18  CAU  NAO  109.57  3.000
 R1W  H19  CAU  CAT  109.75  3.000
 R1W  H18  CAU  CAT  107.75  3.000
 R1W  NAO  CAU  CAT  110.41  3.000
 R1W  H20  CAV  CAW  117.96  3.000
 R1W  H20  CAV  CAN  120.82  3.000
 R1W  CAW  CAV  CAN  121.21  3.000
 R1W  H21  CAW  CAV  118.32  3.000
 R1W  H21  CAW  CAK  120.19  3.000
 R1W  CAV  CAW  CAK  121.48  3.000
 R1W  NAZ  CAY  NAX  125.29  3.000
 R1W  NAZ  CAY  CBE  127.36  3.000
 R1W  NAX  CAY  CBE  107.35  3.000
 R1W  H22  CBA  NAZ  116.71  3.000
 R1W  H22  CBA  CBB  119.21  3.000
 R1W  NAZ  CBA  CBB  124.07  3.000
 R1W  H23  CBB  CBC  120.96  3.000
 R1W  H23  CBB  CBA  119.82  3.000
 R1W  CBC  CBB  CBA  119.22  3.000
 R1W  CL1  CBC  CBE  121.54  3.000
 R1W  CL1  CBC  CBB  119.22  3.000
 R1W  CBE  CBC  CBB  119.23  3.000
 R1W  CBC  CBE  CAY  114.92  3.000
 R1W  CBC  CBE  CAI  137.97  3.000
 R1W  CAY  CBE  CAI  107.05  3.000
 R1W  H24  CBF  CBG  119.46  3.000
 R1W  H24  CBF  CAH  119.92  3.000
 R1W  CBG  CBF  CAH  120.62  3.000
 R1W  H25  CBG  CBH  119.07  3.000
 R1W  H25  CBG  CBF  119.22  3.000
 R1W  CBH  CBG  CBF  121.71  3.000
 R1W  CBI  CBH  CBG  121.11  3.000
 R1W  CBG  CBH  CAF  117.49  3.000
 R1W  CBI  CBH  CAF  121.40  3.000
 R1W  H28  CBI  H27  107.68  3.000
 R1W  H28  CBI  H26  107.09  3.000
 R1W  H27  CBI  H26  108.06  3.000
 R1W  H28  CBI  CBH  111.37  3.000
 R1W  H27  CBI  CBH  110.88  3.000
 R1W  H26  CBI  CBH  111.57  3.000
 R1W  H29  NAE  CAF  118.48  3.000
 R1W  H29  NAE  CAC  118.85  3.000
 R1W  CAF  NAE  CAC  122.39  3.000
 R1W  CAU  NAO  CAP  112.21  3.000
 R1W  CAP  NAO  CAN  118.52  3.000
 R1W  CAU  NAO  CAN  118.85  3.000
 R1W  CAT  NAR  CAS  111.79  3.000
 R1W  CAT  NAR  CAQ  109.61  3.000
 R1W  CAS  NAR  CAQ  111.67  3.000
 R1W  H31  NAX  CAY  124.54  3.000
 R1W  H31  NAX  CAJ  125.29  3.000
 R1W  CAY  NAX  CAJ  109.94  3.000
 R1W  CBA  NAZ  CAY  115.15  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
 R1W  CONST_01  CAI  CAH  CAG  CAF   180.00   0.0  0
 R1W  CONST_02  CBF  CAH  CAG  CAF     0.00   0.0  0
 R1W  CONST_03  CBF  CBG  CBH  CAF     0.00   0.0  0
 R1W  CONST_04  CBG  CBH  CAF  CAG     0.00   0.0  0
 R1W  CONST_07  CBG  CBF  CAH  CAG     0.00   0.0  0
 R1W  CONST_08  CBH  CAF  CAG  CAH     0.00   0.0  0
 R1W  CONST_09  CAK  CAJ  CAI  CAH     0.00   0.0  0
 R1W  CONST_10  NAX  CAJ  CAI  CAH   180.00   0.0  0
 R1W  CONST_11  CAY  CBE  CAI  CAH   180.00   0.0  0
 R1W  CONST_12  CBC  CBE  CAI  CAH     0.00   0.0  0
 R1W  CONST_13  CBH  CBG  CBF  CAH     0.00   0.0  0
 R1W  CONST_16  CAY  NAX  CAJ  CAI     0.00   0.0  0
 R1W  CONST_17  CBG  CBF  CAH  CAI   180.00   0.0  0
 R1W  CONST_18  NAX  CAY  CBE  CAI     0.00   0.0  0
 R1W  CONST_19  NAZ  CAY  CBE  CAI   180.00   0.0  0
 R1W  CONST_20  CBB  CBC  CBE  CAI   180.00   0.0  0
 R1W  CONST_21  CAV  CAW  CAK  CAJ   180.00   0.0  0
 R1W  CONST_22  CAM  CAL  CAK  CAJ   180.00   0.0  0
 R1W  CONST_23  CBE  CAY  NAX  CAJ     0.00   0.0  0
 R1W  CONST_24  NAZ  CAY  NAX  CAJ   180.00   0.0  0
 R1W  CONST_26  CAY  CBE  CAI  CAJ     0.00   0.0  0
 R1W  CONST_27  CBC  CBE  CAI  CAJ   180.00   0.0  0
 R1W  CONST_28  CAN  CAV  CAW  CAK     0.00   0.0  0
 R1W  CONST_29  CAN  CAM  CAL  CAK     0.00   0.0  0
 R1W  CONST_30  CAY  NAX  CAJ  CAK   180.00   0.0  0
 R1W  CONST_31  CBE  CAI  CAJ  CAK   180.00   0.0  0
 R1W  CONST_32  CAV  CAN  CAM  CAL     0.00   0.0  0
 R1W  CONST_33  CAV  CAW  CAK  CAL     0.00   0.0  0
 R1W  CONST_35  CAW  CAV  CAN  CAM     0.00   0.0  0
 R1W  CONST_36  CAW  CAK  CAL  CAM     0.00   0.0  0
 R1W  CONST_38  CBB  CBC  CBE  CAY     0.00   0.0  0
 R1W  CONST_39  CBB  CBA  NAZ  CAY     0.00   0.0  0
 R1W  CONST_40  NAX  CAY  NAZ  CBA   180.00   0.0  0
 R1W  CONST_41  CBE  CAY  NAZ  CBA     0.00   0.0  0
 R1W  CONST_42  CBE  CBC  CBB  CBA     0.00   0.0  0
 R1W  CONST_43  NAX  CAY  CBE  CBC   180.00   0.0  0
 R1W  CONST_44  NAZ  CAY  CBE  CBC     0.00   0.0  0
 R1W  CONST_45  NAZ  CBA  CBB  CBC     0.00   0.0  0
 R1W  CONST_46  NAX  CAJ  CAI  CBE     0.00   0.0  0
 R1W  CONST_48  NAO  CAN  CAM  CAL   180.00   0.0  0
 R1W  CONST_49  NAO  CAN  CAV  CAW   180.00   0.0  0
 R1W  CONST_50  CBI  CBH  CAF  CAG   180.00   0.0  0
 R1W  CONST_51  NAE  CAF  CAG  CAH   180.00   0.0  0
 R1W  CONST_52  CL1  CBC  CBE  CAI     0.00   0.0  0
 R1W  CONST_53  CL1  CBC  CBE  CAY   180.00   0.0  0
 R1W  CONST_54  CL1  CBC  CBB  CBA   180.00   0.0  0
 R1W  CONST_55  CBI  CBH  CBG  CBF   180.00   0.0  0
 R1W  CONST_56  NAE  CAF  CBH  CBG   180.00   0.0  0
 R1W  CONST_57  H25  CBG  CBH  CAF   180.00   0.0  0
 R1W  CONST_58  H24  CBF  CAH  CAG   180.00   0.0  0
 R1W  CONST_59  H25  CBG  CBF  CAH   180.00   0.0  0
 R1W  CONST_60  H31  NAX  CAJ  CAI   180.00   0.0  0
 R1W  CONST_61  H6   CAG  CAH  CAI     0.00   0.0  0
 R1W  CONST_62  H24  CBF  CAH  CAI     0.00   0.0  0
 R1W  CONST_63  H21  CAW  CAK  CAJ     0.00   0.0  0
 R1W  CONST_64  H7   CAL  CAK  CAJ     0.00   0.0  0
 R1W  CONST_65  H20  CAV  CAW  CAK   180.00   0.0  0
 R1W  CONST_66  H8   CAM  CAL  CAK   180.00   0.0  0
 R1W  CONST_67  H31  NAX  CAJ  CAK     0.00   0.0  0
 R1W  CONST_68  H21  CAW  CAK  CAL   180.00   0.0  0
 R1W  CONST_69  H20  CAV  CAN  CAM   180.00   0.0  0
 R1W  CONST_70  H21  CAW  CAV  CAN   180.00   0.0  0
 R1W  CONST_71  H7   CAL  CAM  CAN   180.00   0.0  0
 R1W  CONST_72  H8   CAM  CAN  CAV   180.00   0.0  0
 R1W  CONST_73  H7   CAL  CAK  CAW   180.00   0.0  0
 R1W  CONST_74  H22  CBA  NAZ  CAY   180.00   0.0  0
 R1W  CONST_75  H22  CBA  CBB  CBC   180.00   0.0  0
 R1W  CONST_76  H31  NAX  CAY  CBE   180.00   0.0  0
 R1W  CONST_77  H23  CBB  CBC  CBE   180.00   0.0  0
 R1W  CONST_78  H6   CAG  CAH  CBF   180.00   0.0  0
 R1W  CONST_79  H6   CAG  CAF  CBH   180.00   0.0  0
 R1W  CONST_80  H24  CBF  CBG  CBH   180.00   0.0  0
 R1W  CONST_81  H20  CAV  CAN  NAO     0.00   0.0  0
 R1W  CONST_82  H8   CAM  CAN  NAO     0.00   0.0  0
 R1W  CONST_83  H31  NAX  CAY  NAZ     0.00   0.0  0
 R1W  CONST_84  H23  CBB  CBA  NAZ   180.00   0.0  0
 R1W  CONST_89  CAF  NAE  CAC  CAB   180.00   0.0  0
 R1W  CONST_90  OAD  CAC  NAE  CAF     0.00   0.0  0
 R1W  CONST_91  H29  NAE  CAC  CAB     0.00   0.0  0
 R1W  CONST_92  H29  NAE  CAC  OAD   180.00   0.0  0
 R1W  Var_01    CAU  NAO  CAN  CAM  -173.33  30.0  1
 R1W  Var_02    CAP  NAO  CAN  CAM    44.43  30.0  1
 R1W  Var_03    CAT  CAU  NAO  CAN   161.98  30.0  1
 R1W  Var_04    CAQ  CAP  NAO  CAN  -161.25  30.0  1
 R1W  Var_05    CAT  NAR  CAQ  CAP    58.92  30.0  1
 R1W  Var_06    CAT  CAU  NAO  CAP   -53.56  30.0  1
 R1W  Var_07    CAV  CAN  NAO  CAP  -137.35  30.0  2
 R1W  Var_08    CAU  CAT  NAR  CAQ   -58.98  30.0  1
 R1W  Var_09    CAU  NAO  CAP  CAQ    54.15  30.0  1
 R1W  Var_10    CAV  CAN  NAO  CAU     4.89  30.0  2
 R1W  Var_11    NAR  CAT  CAU  NAO    56.15  30.0  1
 R1W  Var_12    NAR  CAQ  CAP  NAO   -56.58  30.0  1
 R1W  Var_13    CAS  NAR  CAQ  CAP  -176.64  30.0  1
 R1W  Var_14    CAU  CAT  NAR  CAS   176.65  30.0  1
 R1W  Var_15    H18  CAU  NAO  CAN    43.46  30.0  1
 R1W  Var_16    H19  CAU  NAO  CAN   -75.60  30.0  1
 R1W  Var_17    H9   CAP  NAO  CAN    77.57  30.0  1
 R1W  Var_18    H10  CAP  NAO  CAN   -40.96  30.0  1
 R1W  Var_19    H18  CAU  NAO  CAP  -172.08  30.0  1
 R1W  Var_20    H19  CAU  NAO  CAP    68.86  30.0  1
 R1W  Var_21    H16  CAT  NAR  CAQ    62.83  30.0  1
 R1W  Var_22    H17  CAT  NAR  CAQ  -178.84  30.0  1
 R1W  Var_23    H11  CAQ  NAR  CAT   178.48  30.0  1
 R1W  Var_24    H12  CAQ  NAR  CAT   -62.99  30.0  1
 R1W  Var_25    H9   CAP  NAO  CAU   -67.03  30.0  1
 R1W  Var_26    H10  CAP  NAO  CAU   174.45  30.0  1
 R1W  Var_27    H16  CAT  CAU  NAO   -67.21  30.0  1
 R1W  Var_28    H17  CAT  CAU  NAO   176.54  30.0  1
 R1W  Var_29    H11  CAQ  CAP  NAO  -176.56  30.0  1
 R1W  Var_30    H12  CAQ  CAP  NAO    66.76  30.0  1
 R1W  Var_31    H18  CAU  CAT  NAR   175.78  30.0  1
 R1W  Var_32    H19  CAU  CAT  NAR   -67.40  30.0  1
 R1W  Var_33    H9   CAP  CAQ  NAR    65.18  30.0  1
 R1W  Var_34    H10  CAP  CAQ  NAR  -178.15  30.0  1
 R1W  Var_35    H26  CBI  CBH  CAF    52.52  30.0  2
 R1W  Var_36    H27  CBI  CBH  CAF   173.02  30.0  2
 R1W  Var_37    H28  CBI  CBH  CAF   -67.08  30.0  2
 R1W  Var_38    H13  CAS  NAR  CAQ    58.94  30.0  3
 R1W  Var_39    H14  CAS  NAR  CAQ   177.65  30.0  3
 R1W  Var_40    H15  CAS  NAR  CAQ   -61.63  30.0  3
 R1W  Var_41    H16  CAT  NAR  CAS   -61.54  30.0  1
 R1W  Var_42    H17  CAT  NAR  CAS    56.79  30.0  1
 R1W  Var_43    H11  CAQ  NAR  CAS   -57.08  30.0  1
 R1W  Var_44    H12  CAQ  NAR  CAS    61.45  30.0  1
 R1W  Var_45    H13  CAS  NAR  CAT  -177.85  30.0  3
 R1W  Var_46    H14  CAS  NAR  CAT   -59.14  30.0  3
 R1W  Var_47    H15  CAS  NAR  CAT    61.58  30.0  3
 R1W  Var_48    H26  CBI  CBH  CBG  -127.57  30.0  2
 R1W  Var_49    H27  CBI  CBH  CBG    -7.06  30.0  2
 R1W  Var_50    H28  CBI  CBH  CBG   112.83  30.0  2
 R1W  Var_51    OAD  CAC  CAB  CAA    30.25  30.0  3
 R1W  Var_52    NAE  CAC  CAB  CAA  -151.19  30.0  3
 R1W  Var_53    H1   CAA  CAB  CAC  -179.65  30.0  3
 R1W  Var_54    H2   CAA  CAB  CAC   -60.02  30.0  3
 R1W  Var_55    H3   CAA  CAB  CAC    60.83  30.0  3
 R1W  Var_56    H4   CAB  CAC  NAE    87.74  30.0  1
 R1W  Var_57    H5   CAB  CAC  NAE   -26.92  30.0  1
 R1W  Var_58    H4   CAB  CAC  OAD   -90.82  30.0  1
 R1W  Var_59    H5   CAB  CAC  OAD   154.53  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
 R1W  plan-1  CAF  0.020
 R1W  plan-1  CAG  0.020
 R1W  plan-1  CAH  0.020
 R1W  plan-1  CAI  0.020
 R1W  plan-1  CBF  0.020
 R1W  plan-1  CBG  0.020
 R1W  plan-1  CBH  0.020
 R1W  plan-1  CBI  0.020
 R1W  plan-1  NAE  0.020
 R1W  plan-1  H6   0.020
 R1W  plan-1  H24  0.020
 R1W  plan-1  H25  0.020
 R1W  plan-2  CAJ  0.020
 R1W  plan-2  CAK  0.020
 R1W  plan-2  CAL  0.020
 R1W  plan-2  CAM  0.020
 R1W  plan-2  CAN  0.020
 R1W  plan-2  CAV  0.020
 R1W  plan-2  CAW  0.020
 R1W  plan-2  NAO  0.020
 R1W  plan-2  H7   0.020
 R1W  plan-2  H8   0.020
 R1W  plan-2  H20  0.020
 R1W  plan-2  H21  0.020
 R1W  plan-3  CAH  0.020
 R1W  plan-3  CAI  0.020
 R1W  plan-3  CAJ  0.020
 R1W  plan-3  CAK  0.020
 R1W  plan-3  CAY  0.020
 R1W  plan-3  CBA  0.020
 R1W  plan-3  CBB  0.020
 R1W  plan-3  CBC  0.020
 R1W  plan-3  CBE  0.020
 R1W  plan-3  NAX  0.020
 R1W  plan-3  NAZ  0.020
 R1W  plan-3  CL1  0.020
 R1W  plan-3  H22  0.020
 R1W  plan-3  H23  0.020
 R1W  plan-3  H31  0.020
 R1W  plan-4  CAB  0.020
 R1W  plan-4  CAC  0.020
 R1W  plan-4  CAF  0.020
 R1W  plan-4  NAE  0.020
 R1W  plan-4  OAD  0.020
 R1W  plan-4  H29  0.020

