# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:45:23 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
#
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
 R2E  R2E  "1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one"
  ligand  56  33  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R2E
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
 R2E  C4   C   CR66  0   0.243  -42.0218  11.4039  -1.1926
 R2E  C5   C   CR66  0   0.004  -43.2036  10.6420  -1.1783
 R2E  C6   C   CR6   0   0.500  -43.0176   9.2285  -1.1291
 R2E  N1   N   N     0  -0.464  -41.8161   8.6955  -1.0708
 R2E  N3   N   N     0  -0.455  -40.7922  10.8305  -1.1414
 R2E  C2   C   CR16  0   0.032  -40.7698   9.5300  -1.0724
 R2E  CAA  C   CH3   0  -0.668  -49.1953  14.0745  -5.7528
 R2E  CAB  C   CH2   0  -0.576  -50.3354  13.3999  -4.9887
 R2E  CAC  C   C     0   0.530  -50.2965  13.7311  -3.5097
 R2E  CAF  C   CH2   0  -0.328  -49.3722  13.2984  -1.2936
 R2E  CAG  C   CH2   0  -0.448  -47.9681  13.8057  -0.9883
 R2E  CAH  C   CH1   0   0.021  -46.9307  12.7860  -1.4284
 R2E  CAJ  C   CR6   0   0.354  -44.5352  12.6577  -1.2377
 R2E  CAK  C   CR16  0  -0.449  -44.4593  11.2924  -1.1903
 R2E  CAO  C   CR6   0   0.170  -43.9819   7.0003  -1.0045
 R2E  CAP  C   CR16  0  -0.296  -44.4964   6.1424  -1.9679
 R2E  CAQ  C   CR16  0  -0.238  -44.4413   4.7685  -1.8057
 R2E  CAR  C   CR6   0  -0.014  -43.8458   4.2275  -0.6786
 R2E  CAT  C   CR6   0  -0.207  -43.3255   5.0667   0.3022
 R2E  CAV  C   CR6   0   0.644  -43.4147   6.4378   0.1323
 R2E  CBB  C   CR16  0  -0.467  -42.1100  12.8103  -1.2505
 R2E  CBC  C   CR6   0   0.324  -43.3304  13.4332  -1.2798
 R2E  CBE  C   CH3   0  -0.441  -42.3833  15.5948  -1.3734
 R2E  CBF  C   CH2   0  -0.468  -47.1325  12.4024  -2.8893
 R2E  CBG  C   CH2   0  -0.326  -48.5723  11.9603  -3.1368
 R2E  FAW  F   F     0  -0.278  -42.9628   7.2285   1.0973
 R2E  NAE  N   NT    0  -0.441  -49.5088  12.9797  -2.7037
 R2E  NAN  N   NH1   0  -0.766  -44.0877   8.3871  -1.1393
 R2E  OAD  O   O     0  -0.499  -50.9573  14.6673  -3.0764
 R2E  OAI  O   O2    0  -0.479  -45.6576  13.3907  -1.2249
 R2E  OBD  O   O2    0  -0.447  -43.5196  14.7520  -1.3388
 R2E  CL1  CL  CL    0  -0.084  -43.7507   2.5222  -0.4896
 R2E  CL2  CL  CL    0  -0.056  -42.6050   4.4525   1.7299
 R2E  H1   H   HCR6  0   0.247  -39.7950   9.0555  -1.0200
 R2E  H2   H   HCH3  0   0.244  -49.2978  13.8901  -6.8215
 R2E  H3   H   HCH3  0   0.234  -49.2064  15.1536  -5.5993
 R2E  H4   H   HCH3  0   0.235  -48.2166  13.7039  -5.4478
 R2E  H5   H   HCH2  0   0.264  -51.2880  13.7725  -5.3648
 R2E  H6   H   HCH2  0   0.254  -50.3281  12.3249  -5.1708
 R2E  H7   H   HCH2  0   0.272  -50.1151  14.0383  -1.0119
 R2E  H8   H   HCH2  0   0.245  -49.5763  12.3918  -0.7143
 R2E  H9   H   HCH2  0   0.254  -47.8757  13.9977   0.0827
 R2E  H10  H   HCH2  0   0.240  -47.8012  14.7521  -1.5107
 R2E  H11  H   HCH1  0   0.236  -47.0317  11.8956  -0.7942
 R2E  H12  H   HCR6  0   0.281  -45.3694  10.7104  -1.1402
 R2E  H13  H   HCR6  0   0.292  -44.9456   6.5586  -2.8601
 R2E  H14  H   HCR6  0   0.294  -44.8469   4.1167  -2.5666
 R2E  H15  H   HCR6  0   0.287  -41.1855  13.3711  -1.2697
 R2E  H16  H   HCH3  0   0.265  -42.7588  16.6134  -1.4222
 R2E  H17  H   HCH3  0   0.235  -41.7702  15.4837  -0.4757
 R2E  H18  H   HCH3  0   0.235  -41.7624  15.4016  -2.2516
 R2E  H19  H   HCH2  0   0.259  -46.4619  11.5926  -3.1837
 R2E  H20  H   HCH2  0   0.245  -46.9012  13.2650  -3.5206
 R2E  H21  H   HCH2  0   0.275  -48.7074  11.7231  -4.1876
 R2E  H22  H   HCH2  0   0.254  -48.7786  11.0400  -2.5802
 R2E  H23  H   HNH1  0   0.424  -44.9667   8.7298  -1.4937

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
 R2E  CAA  CAB  single    1.529  0.020  1.529
 R2E  CAB  CAC  single    1.516  0.020  1.516
 R2E  CAC  OAD  double    1.225  0.020  1.225
 R2E  CAC  NAE  single    1.355  0.020  1.355
 R2E  CBG  CBF  single    1.526  0.020  1.526
 R2E  CBG  NAE  single    1.450  0.020  1.450
 R2E  CBF  CAH  single    1.524  0.020  1.524
 R2E  NAE  CAF  single    1.452  0.020  1.452
 R2E  CAP  CAQ  aromatic  1.385  0.020  1.385
 R2E  CAP  CAO  aromatic  1.389  0.020  1.389
 R2E  CAQ  CAR  aromatic  1.385  0.020  1.385
 R2E  C2   N3   aromatic  1.303  0.020  1.303
 R2E  C2   N1   aromatic  1.338  0.020  1.338
 R2E  N3   C4   aromatic  1.358  0.020  1.358
 R2E  CAH  CAG  single    1.520  0.020  1.520
 R2E  CAH  OAI  single    1.424  0.020  1.424
 R2E  N1   C6   aromatic  1.316  0.020  1.316
 R2E  CAF  CAG  single    1.524  0.020  1.524
 R2E  C4   CBB  aromatic  1.410  0.020  1.410
 R2E  C4   C5   aromatic  1.406  0.020  1.406
 R2E  CBB  CBC  aromatic  1.370  0.020  1.370
 R2E  C6   C5   aromatic  1.427  0.020  1.427
 R2E  C6   NAN  single    1.361  0.020  1.361
 R2E  C5   CAK  aromatic  1.414  0.020  1.414
 R2E  CBC  OBD  single    1.334  0.020  1.334
 R2E  CBC  CAJ  aromatic  1.433  0.020  1.433
 R2E  OBD  CBE  single    1.415  0.020  1.415
 R2E  NAN  CAO  single    1.397  0.020  1.397
 R2E  CAK  CAJ  aromatic  1.368  0.020  1.368
 R2E  CAJ  OAI  single    1.341  0.020  1.341
 R2E  CAO  CAV  aromatic  1.389  0.020  1.389
 R2E  CAR  CL1  single    1.718  0.020  1.718
 R2E  CAR  CAT  aromatic  1.392  0.020  1.392
 R2E  CAV  CAT  aromatic  1.384  0.020  1.384
 R2E  CAV  FAW  single    1.327  0.020  1.327
 R2E  CAT  CL2  single    1.713  0.020  1.713
 R2E  C2   H1   single    0.930  0.020  1.080
 R2E  CAA  H2   single    0.970  0.020  1.090
 R2E  CAA  H3   single    0.970  0.020  1.090
 R2E  CAA  H4   single    0.970  0.020  1.090
 R2E  CAB  H5   single    0.970  0.020  1.090
 R2E  CAB  H6   single    0.970  0.020  1.090
 R2E  CAF  H7   single    0.970  0.020  1.090
 R2E  CAF  H8   single    0.970  0.020  1.090
 R2E  CAG  H9   single    0.970  0.020  1.090
 R2E  CAG  H10  single    0.970  0.020  1.090
 R2E  CAH  H11  single    0.970  0.020  1.090
 R2E  CAK  H12  single    0.930  0.020  1.080
 R2E  CAP  H13  single    0.930  0.020  1.080
 R2E  CAQ  H14  single    0.930  0.020  1.080
 R2E  CBB  H15  single    0.930  0.020  1.080
 R2E  CBE  H16  single    0.970  0.020  1.090
 R2E  CBE  H17  single    0.970  0.020  1.090
 R2E  CBE  H18  single    0.970  0.020  1.090
 R2E  CBF  H19  single    0.970  0.020  1.090
 R2E  CBF  H20  single    0.970  0.020  1.090
 R2E  CBG  H21  single    0.970  0.020  1.090
 R2E  CBG  H22  single    0.970  0.020  1.090
 R2E  NAN  H23  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
 R2E  CBB  C4   N3   118.64  3.000
 R2E  CBB  C4   C5   119.22  3.000
 R2E  N3   C4   C5   122.14  3.000
 R2E  CAK  C5   C6   124.87  3.000
 R2E  CAK  C5   C4   119.80  3.000
 R2E  C6   C5   C4   115.31  3.000
 R2E  NAN  C6   N1   117.89  3.000
 R2E  NAN  C6   C5   120.64  3.000
 R2E  N1   C6   C5   121.47  3.000
 R2E  C2   N1   C6   117.47  3.000
 R2E  C2   N3   C4   116.05  3.000
 R2E  H1   C2   N3   117.03  3.000
 R2E  H1   C2   N1   115.43  3.000
 R2E  N3   C2   N1   127.53  3.000
 R2E  H4   CAA  H3   107.84  3.000
 R2E  H4   CAA  H2   107.54  3.000
 R2E  H3   CAA  H2   107.75  3.000
 R2E  H4   CAA  CAB  112.30  3.000
 R2E  H3   CAA  CAB  111.03  3.000
 R2E  H2   CAA  CAB  110.20  3.000
 R2E  H6   CAB  H5   106.57  3.000
 R2E  H6   CAB  CAC  112.22  3.000
 R2E  H5   CAB  CAC  106.52  3.000
 R2E  H6   CAB  CAA  110.28  3.000
 R2E  H5   CAB  CAA  109.17  3.000
 R2E  CAC  CAB  CAA  111.83  3.000
 R2E  OAD  CAC  NAE  121.81  3.000
 R2E  NAE  CAC  CAB  118.31  3.000
 R2E  OAD  CAC  CAB  119.88  3.000
 R2E  H8   CAF  H7   107.42  3.000
 R2E  H8   CAF  NAE  108.33  3.000
 R2E  H7   CAF  NAE  109.70  3.000
 R2E  H8   CAF  CAG  109.96  3.000
 R2E  H7   CAF  CAG  110.59  3.000
 R2E  NAE  CAF  CAG  110.75  3.000
 R2E  H10  CAG  H9   107.66  3.000
 R2E  H10  CAG  CAH  109.76  3.000
 R2E  H9   CAG  CAH  110.13  3.000
 R2E  H10  CAG  CAF  109.45  3.000
 R2E  H9   CAG  CAF  109.45  3.000
 R2E  CAH  CAG  CAF  110.34  3.000
 R2E  H11  CAH  OAI  110.13  3.000
 R2E  H11  CAH  CBF  109.72  3.000
 R2E  OAI  CAH  CBF  111.24  3.000
 R2E  H11  CAH  CAG  108.31  3.000
 R2E  OAI  CAH  CAG  106.50  3.000
 R2E  CBF  CAH  CAG  110.86  3.000
 R2E  OAI  CAJ  CBC  114.09  3.000
 R2E  OAI  CAJ  CAK  126.28  3.000
 R2E  CBC  CAJ  CAK  119.62  3.000
 R2E  H12  CAK  CAJ  119.47  3.000
 R2E  H12  CAK  C5   119.96  3.000
 R2E  CAJ  CAK  C5   120.56  3.000
 R2E  NAN  CAO  CAV  120.77  3.000
 R2E  CAV  CAO  CAP  117.95  3.000
 R2E  NAN  CAO  CAP  121.20  3.000
 R2E  H13  CAP  CAQ  119.66  3.000
 R2E  H13  CAP  CAO  119.22  3.000
 R2E  CAQ  CAP  CAO  121.12  3.000
 R2E  H14  CAQ  CAR  119.91  3.000
 R2E  H14  CAQ  CAP  120.06  3.000
 R2E  CAR  CAQ  CAP  120.01  3.000
 R2E  CL1  CAR  CAT  120.01  3.000
 R2E  CAT  CAR  CAQ  119.92  3.000
 R2E  CL1  CAR  CAQ  120.07  3.000
 R2E  CL2  CAT  CAV  118.98  3.000
 R2E  CL2  CAT  CAR  121.89  3.000
 R2E  CAV  CAT  CAR  119.11  3.000
 R2E  FAW  CAV  CAT  118.61  3.000
 R2E  FAW  CAV  CAO  119.53  3.000
 R2E  CAT  CAV  CAO  121.85  3.000
 R2E  H15  CBB  CBC  121.68  3.000
 R2E  H15  CBB  C4   117.67  3.000
 R2E  CBC  CBB  C4   120.65  3.000
 R2E  OBD  CBC  CBB  125.22  3.000
 R2E  OBD  CBC  CAJ  114.65  3.000
 R2E  CBB  CBC  CAJ  120.13  3.000
 R2E  H18  CBE  H17  108.87  3.000
 R2E  H18  CBE  H16  109.02  3.000
 R2E  H17  CBE  H16  109.03  3.000
 R2E  H18  CBE  OBD  111.75  3.000
 R2E  H17  CBE  OBD  111.71  3.000
 R2E  H16  CBE  OBD  106.38  3.000
 R2E  H20  CBF  H19  107.42  3.000
 R2E  H20  CBF  CBG  109.53  3.000
 R2E  H19  CBF  CBG  108.71  3.000
 R2E  H20  CBF  CAH  109.08  3.000
 R2E  H19  CBF  CAH  111.34  3.000
 R2E  CBG  CBF  CAH  110.69  3.000
 R2E  H22  CBG  H21  106.54  3.000
 R2E  H22  CBG  NAE  108.50  3.000
 R2E  H21  CBG  NAE  111.24  3.000
 R2E  H22  CBG  CBF  109.80  3.000
 R2E  H21  CBG  CBF  109.73  3.000
 R2E  NAE  CBG  CBF  110.92  3.000
 R2E  CBG  NAE  CAF  112.55  3.000
 R2E  CAF  NAE  CAC  120.72  3.000
 R2E  CBG  NAE  CAC  125.99  3.000
 R2E  H23  NAN  CAO  115.94  3.000
 R2E  H23  NAN  C6   118.56  3.000
 R2E  CAO  NAN  C6   123.59  3.000
 R2E  CAJ  OAI  CAH  121.00  3.000
 R2E  CBE  OBD  CBC  118.43  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
 R2E  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 R2E  CONST_02  CAJ  CBC  CBB  C4      0.00   0.0  0
 R2E  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 R2E  CONST_04  CAJ  CAK  C5   C4      0.00   0.0  0
 R2E  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 R2E  CONST_06  CBC  CBB  C4   C5      0.00   0.0  0
 R2E  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 R2E  CONST_08  CBC  CAJ  CAK  C5      0.00   0.0  0
 R2E  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 R2E  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 R2E  CONST_11  CBB  C4   C5   C6    180.00   0.0  0
 R2E  CONST_12  CAJ  CAK  C5   C6    180.00   0.0  0
 R2E  CONST_13  CAK  C5   C6   N1    180.00   0.0  0
 R2E  CONST_14  CBC  CBB  C4   N3    180.00   0.0  0
 R2E  CONST_15  CAK  C5   C4   N3    180.00   0.0  0
 R2E  CONST_16  CBB  C4   N3   C2    180.00   0.0  0
 R2E  CONST_17  CBB  C4   C5   CAK     0.00   0.0  0
 R2E  CONST_18  CBB  CBC  CAJ  CAK     0.00   0.0  0
 R2E  CONST_19  CAR  CAQ  CAP  CAO     0.00   0.0  0
 R2E  CONST_20  CAR  CAT  CAV  CAO     0.00   0.0  0
 R2E  CONST_21  CAT  CAR  CAQ  CAP     0.00   0.0  0
 R2E  CONST_22  CAT  CAV  CAO  CAP     0.00   0.0  0
 R2E  CONST_23  CAV  CAO  CAP  CAQ     0.00   0.0  0
 R2E  CONST_24  CAV  CAT  CAR  CAQ     0.00   0.0  0
 R2E  CONST_25  OBD  CBC  CBB  C4    180.00   0.0  0
 R2E  CONST_26  NAN  C6   C5   C4    180.00   0.0  0
 R2E  CONST_27  OAI  CAJ  CAK  C5    180.00   0.0  0
 R2E  CONST_28  NAN  C6   N1   C2    180.00   0.0  0
 R2E  CONST_29  NAN  C6   C5   CAK     0.00   0.0  0
 R2E  CONST_30  OBD  CBC  CAJ  CAK   180.00   0.0  0
 R2E  CONST_31  CL2  CAT  CAV  CAO   180.00   0.0  0
 R2E  CONST_32  CL1  CAR  CAQ  CAP   180.00   0.0  0
 R2E  CONST_33  FAW  CAV  CAO  CAP   180.00   0.0  0
 R2E  CONST_34  NAN  CAO  CAP  CAQ   180.00   0.0  0
 R2E  CONST_35  CL2  CAT  CAR  CAQ   180.00   0.0  0
 R2E  CONST_36  FAW  CAV  CAT  CAR   180.00   0.0  0
 R2E  CONST_37  NAN  CAO  CAV  CAT   180.00   0.0  0
 R2E  CONST_38  CL1  CAR  CAT  CAV   180.00   0.0  0
 R2E  CONST_39  OAI  CAJ  CBC  CBB   180.00   0.0  0
 R2E  CONST_40  H1   C2   N3   C4    180.00   0.0  0
 R2E  CONST_41  H12  CAK  C5   C4    180.00   0.0  0
 R2E  CONST_42  H15  CBB  C4   C5    180.00   0.0  0
 R2E  CONST_43  H1   C2   N1   C6    180.00   0.0  0
 R2E  CONST_44  H12  CAK  C5   C6      0.00   0.0  0
 R2E  CONST_45  H15  CBB  C4   N3      0.00   0.0  0
 R2E  CONST_46  H15  CBB  CBC  CAJ   180.00   0.0  0
 R2E  CONST_47  H14  CAQ  CAP  CAO   180.00   0.0  0
 R2E  CONST_48  H13  CAP  CAQ  CAR   180.00   0.0  0
 R2E  CONST_49  H14  CAQ  CAR  CAT   180.00   0.0  0
 R2E  CONST_50  H13  CAP  CAO  CAV   180.00   0.0  0
 R2E  CONST_51  H12  CAK  CAJ  CBC   180.00   0.0  0
 R2E  CONST_52  CBG  NAE  CAC  CAB     0.00   0.0  0
 R2E  CONST_53  CAF  NAE  CAC  CAB   180.00   0.0  0
 R2E  CONST_54  OAD  CAC  NAE  CAF     0.00   0.0  0
 R2E  CONST_55  OAD  CAC  NAE  CBG   180.00   0.0  0
 R2E  Var_01    CBF  CBG  NAE  CAF   -58.81  30.0  1
 R2E  Var_02    CBG  NAE  CAF  CAG    59.60  30.0  1
 R2E  Var_03    NAE  CBG  CBF  CAH    54.79  30.0  1
 R2E  Var_04    NAE  CAF  CAG  CAH   -56.23  30.0  1
 R2E  Var_05    CAO  NAN  C6   C5   -175.61  30.0  2
 R2E  Var_06    CAP  CAO  NAN  C6   -123.34  30.0  2
 R2E  Var_07    CAV  CAO  NAN  C6     59.82  30.0  2
 R2E  Var_08    CAO  NAN  C6   N1      4.29  30.0  2
 R2E  Var_09    CBF  CBG  NAE  CAC   111.30  30.0  1
 R2E  Var_10    CAG  CAF  NAE  CAC  -111.10  30.0  1
 R2E  Var_11    CBC  CAJ  OAI  CAH   168.47  30.0  2
 R2E  Var_12    CAK  CAJ  OAI  CAH   -12.79  30.0  2
 R2E  Var_13    H21  CBG  NAE  CAF   178.75  30.0  1
 R2E  Var_14    H22  CBG  NAE  CAF    61.87  30.0  1
 R2E  Var_15    H21  CBG  CBF  CAH   178.10  30.0  1
 R2E  Var_16    H22  CBG  CBF  CAH   -65.12  30.0  1
 R2E  Var_17    H7   CAF  CAG  CAH  -178.07  30.0  1
 R2E  Var_18    H8   CAF  CAG  CAH    63.46  30.0  1
 R2E  Var_19    H7   CAF  NAE  CBG  -178.05  30.0  1
 R2E  Var_20    H8   CAF  NAE  CBG   -61.07  30.0  1
 R2E  Var_21    H19  CBF  CBG  NAE   177.38  30.0  1
 R2E  Var_22    H20  CBF  CBG  NAE   -65.52  30.0  1
 R2E  Var_23    H9   CAG  CAF  NAE  -177.58  30.0  1
 R2E  Var_24    H10  CAG  CAF  NAE    64.66  30.0  1
 R2E  Var_25    CBE  OBD  CBC  CAJ   179.53  30.0  2
 R2E  Var_26    CBE  OBD  CBC  CBB    -0.06  30.0  2
 R2E  Var_27    H23  NAN  C6   C5     20.80  30.0  2
 R2E  Var_28    H23  NAN  C6   N1   -159.30  30.0  2
 R2E  Var_29    H21  CBG  NAE  CAC   -11.14  30.0  1
 R2E  Var_30    H22  CBG  NAE  CAC  -128.02  30.0  1
 R2E  Var_31    H7   CAF  NAE  CAC    11.26  30.0  1
 R2E  Var_32    H8   CAF  NAE  CAC   128.23  30.0  1
 R2E  Var_33    H23  NAN  CAO  CAP    40.64  30.0  2
 R2E  Var_34    H23  NAN  CAO  CAV  -136.20  30.0  2
 R2E  Var_35    NAE  CAC  CAB  CAA   -85.24  30.0  3
 R2E  Var_36    H16  CBE  OBD  CBC   179.85  30.0  3
 R2E  Var_37    H17  CBE  OBD  CBC   -61.29  30.0  3
 R2E  Var_38    H18  CBE  OBD  CBC    60.97  30.0  3
 R2E  Var_39    H5   CAB  CAC  NAE   155.57  30.0  2
 R2E  Var_40    H6   CAB  CAC  NAE    39.30  30.0  2
 R2E  Var_41    OAD  CAC  CAB  CAA    94.02  30.0  3
 R2E  Var_42    H2   CAA  CAB  CAC  -175.11  30.0  3
 R2E  Var_43    H3   CAA  CAB  CAC   -55.81  30.0  3
 R2E  Var_44    H4   CAA  CAB  CAC    65.01  30.0  3
 R2E  Var_45    H5   CAB  CAC  OAD   -25.17  30.0  2
 R2E  Var_46    H6   CAB  CAC  OAD  -141.44  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R2E  chir_01  CAH  CBF  CAG  OAI  positiv

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
 R2E  plan-1  CAO  0.020
 R2E  plan-1  CAP  0.020
 R2E  plan-1  CAQ  0.020
 R2E  plan-1  CAR  0.020
 R2E  plan-1  CAT  0.020
 R2E  plan-1  CAV  0.020
 R2E  plan-1  FAW  0.020
 R2E  plan-1  NAN  0.020
 R2E  plan-1  CL1  0.020
 R2E  plan-1  CL2  0.020
 R2E  plan-1  H13  0.020
 R2E  plan-1  H14  0.020
 R2E  plan-2  C4   0.020
 R2E  plan-2  C5   0.020
 R2E  plan-2  C6   0.020
 R2E  plan-2  N1   0.020
 R2E  plan-2  N3   0.020
 R2E  plan-2  C2   0.020
 R2E  plan-2  CAJ  0.020
 R2E  plan-2  CAK  0.020
 R2E  plan-2  CBB  0.020
 R2E  plan-2  CBC  0.020
 R2E  plan-2  NAN  0.020
 R2E  plan-2  OAI  0.020
 R2E  plan-2  OBD  0.020
 R2E  plan-2  H1   0.020
 R2E  plan-2  H12  0.020
 R2E  plan-2  H15  0.020
 R2E  plan-3  CAB  0.020
 R2E  plan-3  CAC  0.020
 R2E  plan-3  CAF  0.020
 R2E  plan-3  CBG  0.020
 R2E  plan-3  NAE  0.020
 R2E  plan-3  OAD  0.020

