# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:31:23 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3
#
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
 X5G  X5G  1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol  ligand  71  35  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X5G
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
 X5G  C4   C  CR6   0   0.584  -2.8647   1.4190   1.0816
 X5G  C5   C  CR16  0  -0.436  -2.3740   2.7000   1.3471
 X5G  C6   C  CR16  0  -0.010  -1.0096   2.8451   1.2176
 X5G  N1   N  N     0  -0.465  -0.1885   1.8628   0.8686
 X5G  N3   N  N     0  -0.510  -2.0706   0.4265   0.7343
 X5G  CAN  C  CH2   0  -0.274   9.6067  -0.5040  -0.8873
 X5G  CAK  C  CH2   0  -0.463  10.0327   0.5271  -1.9290
 X5G  CAL  C  CH2   0  -0.466   9.2140   1.7839  -1.5656
 X5G  CAO  C  CH2   0  -0.286   8.3073   1.3331  -0.4155
 X5G  NBG  N  NR5   0  -0.419   8.2491  -0.1116  -0.5544
 X5G  CAP  C  CH2   0  -0.305   7.7252  -0.8081   0.5951
 X5G  CAM  C  CH2   0  -0.184   6.2660  -0.5220   0.8677
 X5G  CBE  C  CR6   0   0.261   4.1435  -0.7710  -0.1049
 X5G  CAZ  C  CR6   0   0.038   3.5448   0.4292  -0.4883
 X5G  CAC  C  CH3   0  -0.732   4.3611   1.5473  -1.0682
 X5G  CAH  C  CR16  0  -0.364   2.1679   0.5719  -0.3538
 X5G  CAY  C  CR6   0   0.030   3.3814  -1.8308   0.3880
 X5G  CAB  C  CH3   0  -0.717   4.0257  -3.1374   0.7502
 X5G  CAG  C  CR16  0  -0.407   2.0099  -1.6574   0.5218
 X5G  CBA  C  CR6   0   0.380   1.3928  -0.4591   0.1687
 X5G  C2   C  CR6   0   0.594  -0.7636   0.6863   0.6429
 X5G  NBI  N  NR5   0  -0.550  -4.2163   1.1228   1.1672
 X5G  CAJ  C  CR15  0  -0.053  -4.7836  -0.0832   0.8261
 X5G  CAI  C  CR15  0  -0.091  -5.2137   1.9725   1.6039
 X5G  CAX  C  CR5   0  -0.010  -6.4034   1.3123   1.5422
 X5G  CAA  C  CH3   0  -0.756  -7.7360   1.8538   1.9396
 X5G  CBB  C  CR5   0  -0.023  -6.1267  -0.0053   1.0437
 X5G  CAQ  C  CH2   0  -0.386  -7.1253  -1.0807   0.7549
 X5G  NBH  N  N     0  -0.404  -7.3093  -1.2585  -0.6673
 X5G  CAS  C  C     0  -0.298  -8.3775  -2.1598  -1.1085
 X5G  CAR  C  C     0  -0.296  -7.9078  -0.1537  -1.4209
 X5G  CBF  C  C     0  -0.007  -8.7119  -1.1696  -2.2386
 X5G  OAD  O  OH1   0  -0.671  -8.0888  -1.4328  -3.4676
 X5G  H1   H  HCR6  0   0.286  -2.9945   3.5364   1.6256
 X5G  H2   H  HCR6  0   0.276  -0.5516   3.8097   1.4061
 X5G  H4   H  HCH2  0   0.188  10.2706  -0.4518  -0.0067
 X5G  H5   H  HCH2  0   0.233  11.1077   0.7028  -1.9056
 X5G  H6   H  HCH2  0   0.233   9.7822   0.1827  -2.9329
 X5G  H7   H  HCH2  0   0.233   9.8455   2.6178  -1.2605
 X5G  H8   H  HCH2  0   0.235   8.6266   2.1258  -2.4179
 X5G  H9   H  HCH2  0   0.191   8.7472   1.6244   0.5538
 X5G  H10  H  HCH2  0   0.236   7.3136   1.7809  -0.4658
 X5G  H12  H  HCH2  0   0.238   7.8513  -1.8836   0.4390
 X5G  H13  H  HCH2  0   0.198   8.2822  -0.5580   1.5161
 X5G  H14  H  HCH2  0   0.231   5.9646  -1.0690   1.7687
 X5G  H15  H  HCH2  0   0.223   6.1055   0.5418   1.0754
 X5G  H16  H  HCH3  0   0.247   5.0880   1.1839  -1.7938
 X5G  H17  H  HCH3  0   0.251   3.7227   2.2776  -1.5631
 X5G  H18  H  HCH3  0   0.244   4.9198   2.0805  -0.2963
 X5G  H19  H  HCR6  0   0.259   1.7042   1.4950  -0.6677
 X5G  H20  H  HCH3  0   0.245   4.7964  -3.0182   1.5125
 X5G  H21  H  HCH3  0   0.245   3.2872  -3.8371   1.1377
 X5G  H22  H  HCH3  0   0.247   4.5027  -3.6006  -0.1144
 X5G  H23  H  HCR6  0   0.259   1.4105  -2.4719   0.9142
 X5G  H25  H  HCR5  0   0.286  -4.1825  -0.8944   0.4526
 X5G  H26  H  HCR5  0   0.289  -5.0040   2.9746   1.9381
 X5G  H27  H  HCH3  0   0.240  -8.4504   1.8142   1.1155
 X5G  H28  H  HCH3  0   0.241  -8.1706   1.2838   2.7626
 X5G  H29  H  HCH3  0   0.247  -7.6596   2.8920   2.2609
 X5G  H30  H  HCH2  0   0.245  -6.7923  -2.0338   1.1752
 X5G  H31  H  HCH2  0   0.204  -8.0784  -0.8380   1.2547
 X5G  H33  H  H     0   0.231  -8.0588  -3.1671  -1.3917
 X5G  H34  H  H     0   0.205  -9.2040  -2.2395  -0.3885
 X5G  H35  H  H     0   0.213  -8.5695   0.4801  -0.8156
 X5G  H36  H  H     0   0.231  -7.2098   0.4883  -1.9646
 X5G  H37  H  H     0   0.223  -9.7751  -0.9442  -2.3620
 X5G  H38  H  HOH1  0   0.452  -8.5396  -2.1772  -3.8784
 X5G  NAV  N  NH1   0  -0.763   0.0018  -0.3812   0.2988
 X5G  OAW  O  O2    0  -0.484   5.4923  -0.9334  -0.2525
 X5G  H3   H  HCH2  0   0.232   9.6380  -1.5317  -1.2561
 X5G  H24  H  HNH1  0   0.405  -0.4964  -1.2581   0.2866

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
 X5G  CAB  CAY  single    1.501  0.020  1.501
 X5G  CAM  CAP  single    1.512  0.020  1.512
 X5G  CAM  OAW  single    1.422  0.020  1.422
 X5G  CAG  CAY  aromatic  1.389  0.020  1.389
 X5G  CAG  CBA  aromatic  1.393  0.020  1.393
 X5G  NBG  CAP  single    1.443  0.020  1.443
 X5G  NBG  CAN  single    1.452  0.020  1.452
 X5G  NBG  CAO  single    1.453  0.020  1.453
 X5G  CAY  CBE  aromatic  1.395  0.020  1.395
 X5G  NAV  CBA  single    1.399  0.020  1.399
 X5G  NAV  C2   single    1.358  0.020  1.358
 X5G  CAN  CAK  single    1.526  0.020  1.526
 X5G  CBA  CAH  aromatic  1.392  0.020  1.392
 X5G  CAK  CAL  single    1.543  0.020  1.543
 X5G  CAO  CAL  single    1.532  0.020  1.532
 X5G  CBE  OAW  single    1.367  0.020  1.367
 X5G  CBE  CAZ  aromatic  1.395  0.020  1.395
 X5G  N1   C2   aromatic  1.329  0.020  1.329
 X5G  N1   C6   aromatic  1.327  0.020  1.327
 X5G  C2   N3   aromatic  1.336  0.020  1.336
 X5G  CAH  CAZ  aromatic  1.391  0.020  1.391
 X5G  C6   C5   aromatic  1.378  0.020  1.378
 X5G  CAZ  CAC  single    1.501  0.020  1.501
 X5G  N3   C4   aromatic  1.318  0.020  1.318
 X5G  C5   C4   aromatic  1.397  0.020  1.397
 X5G  C4   NBI  single    1.386  0.020  1.386
 X5G  NBI  CAJ  aromatic  1.376  0.020  1.376
 X5G  NBI  CAI  aromatic  1.381  0.020  1.381
 X5G  CAJ  CBB  aromatic  1.363  0.020  1.363
 X5G  CAI  CAX  aromatic  1.362  0.020  1.362
 X5G  CBB  CAX  aromatic  1.436  0.020  1.436
 X5G  CBB  CAQ  single    1.496  0.020  1.496
 X5G  CAX  CAA  single    1.492  0.020  1.492
 X5G  CAQ  NBH  single    1.445  0.020  1.445
 X5G  CAR  CBF  single    1.532  0.020  1.532
 X5G  CAR  NBH  single    1.465  0.020  1.465
 X5G  CBF  CAS  single    1.539  0.020  1.539
 X5G  CBF  OAD  single    1.403  0.020  1.403
 X5G  NBH  CAS  single    1.466  0.020  1.466
 X5G  C5   H1   single    0.930  0.020  1.080
 X5G  C6   H2   single    0.930  0.020  1.080
 X5G  CAN  H3   single    0.970  0.020  1.090
 X5G  CAN  H4   single    0.970  0.020  1.090
 X5G  CAK  H5   single    0.970  0.020  1.090
 X5G  CAK  H6   single    0.970  0.020  1.090
 X5G  CAL  H7   single    0.970  0.020  1.090
 X5G  CAL  H8   single    0.970  0.020  1.090
 X5G  CAO  H9   single    0.970  0.020  1.090
 X5G  CAO  H10  single    0.970  0.020  1.090
 X5G  CAP  H12  single    0.970  0.020  1.090
 X5G  CAP  H13  single    0.970  0.020  1.090
 X5G  CAM  H14  single    0.970  0.020  1.090
 X5G  CAM  H15  single    0.970  0.020  1.090
 X5G  CAC  H16  single    0.970  0.020  1.090
 X5G  CAC  H17  single    0.970  0.020  1.090
 X5G  CAC  H18  single    0.970  0.020  1.090
 X5G  CAH  H19  single    0.930  0.020  1.080
 X5G  CAB  H20  single    0.970  0.020  1.090
 X5G  CAB  H21  single    0.970  0.020  1.090
 X5G  CAB  H22  single    0.970  0.020  1.090
 X5G  CAG  H23  single    0.930  0.020  1.080
 X5G  NAV  H24  single    0.860  0.020  1.020
 X5G  CAJ  H25  single    0.930  0.020  1.080
 X5G  CAI  H26  single    0.930  0.020  1.080
 X5G  CAA  H27  single    0.970  0.020  1.090
 X5G  CAA  H28  single    0.970  0.020  1.090
 X5G  CAA  H29  single    0.970  0.020  1.090
 X5G  CAQ  H30  single    0.970  0.020  1.090
 X5G  CAQ  H31  single    0.970  0.020  1.090
 X5G  CAS  H33  single    0.970  0.020  1.090
 X5G  CAS  H34  single    0.970  0.020  1.090
 X5G  CAR  H35  single    0.970  0.020  1.090
 X5G  CAR  H36  single    0.970  0.020  1.090
 X5G  CBF  H37  single    0.970  0.020  1.090
 X5G  OAD  H38  single    0.850  0.020  0.980

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
 X5G  NBI  C4   N3   116.29  3.000
 X5G  NBI  C4   C5   121.77  3.000
 X5G  N3   C4   C5   121.94  3.000
 X5G  H1   C5   C6   120.82  3.000
 X5G  H1   C5   C4   123.94  3.000
 X5G  C6   C5   C4   115.23  3.000
 X5G  H2   C6   N1   116.29  3.000
 X5G  H2   C6   C5   119.70  3.000
 X5G  N1   C6   C5   124.01  3.000
 X5G  C2   N1   C6   115.62  3.000
 X5G  C2   N3   C4   117.47  3.000
 X5G  H4   CAN  H3   107.25  3.000
 X5G  H4   CAN  NBG  111.51  3.000
 X5G  H3   CAN  NBG  111.01  3.000
 X5G  H4   CAN  CAK  110.16  3.000
 X5G  H3   CAN  CAK  113.40  3.000
 X5G  NBG  CAN  CAK  103.58  3.000
 X5G  H6   CAK  H5   107.30  3.000
 X5G  H6   CAK  CAL  110.62  3.000
 X5G  H5   CAK  CAL  112.77  3.000
 X5G  H6   CAK  CAN  110.54  3.000
 X5G  H5   CAK  CAN  111.69  3.000
 X5G  CAL  CAK  CAN  103.97  3.000
 X5G  H8   CAL  H7   106.93  3.000
 X5G  H8   CAL  CAO  111.12  3.000
 X5G  H7   CAL  CAO  110.98  3.000
 X5G  H8   CAL  CAK  110.93  3.000
 X5G  H7   CAL  CAK  112.43  3.000
 X5G  CAO  CAL  CAK  104.54  3.000
 X5G  H10  CAO  H9   107.17  3.000
 X5G  H10  CAO  NBG  111.55  3.000
 X5G  H9   CAO  NBG  111.25  3.000
 X5G  H10  CAO  CAL  112.55  3.000
 X5G  H9   CAO  CAL  110.23  3.000
 X5G  NBG  CAO  CAL  104.16  3.000
 X5G  CAP  NBG  CAO  114.75  3.000
 X5G  CAO  NBG  CAN  104.67  3.000
 X5G  CAP  NBG  CAN  113.07  3.000
 X5G  H13  CAP  H12  106.46  3.000
 X5G  H13  CAP  CAM  107.06  3.000
 X5G  H12  CAP  CAM  108.85  3.000
 X5G  H13  CAP  NBG  111.83  3.000
 X5G  H12  CAP  NBG  108.61  3.000
 X5G  CAM  CAP  NBG  113.76  3.000
 X5G  H15  CAM  H14  106.76  3.000
 X5G  H15  CAM  OAW  110.52  3.000
 X5G  H14  CAM  OAW  110.69  3.000
 X5G  H15  CAM  CAP  111.06  3.000
 X5G  H14  CAM  CAP  108.61  3.000
 X5G  OAW  CAM  CAP  109.17  3.000
 X5G  CAY  CBE  CAZ  121.08  3.000
 X5G  CAZ  CBE  OAW  119.75  3.000
 X5G  CAY  CBE  OAW  119.14  3.000
 X5G  CAH  CAZ  CAC  119.96  3.000
 X5G  CAC  CAZ  CBE  120.91  3.000
 X5G  CAH  CAZ  CBE  119.12  3.000
 X5G  H18  CAC  H17  107.08  3.000
 X5G  H18  CAC  H16  107.00  3.000
 X5G  H17  CAC  H16  108.18  3.000
 X5G  H18  CAC  CAZ  111.65  3.000
 X5G  H17  CAC  CAZ  110.88  3.000
 X5G  H16  CAC  CAZ  111.82  3.000
 X5G  H19  CAH  CBA  120.23  3.000
 X5G  H19  CAH  CAZ  119.00  3.000
 X5G  CBA  CAH  CAZ  120.77  3.000
 X5G  CAG  CAY  CAB  120.62  3.000
 X5G  CAG  CAY  CBE  118.59  3.000
 X5G  CAB  CAY  CBE  120.79  3.000
 X5G  H22  CAB  H21  107.81  3.000
 X5G  H22  CAB  H20  106.94  3.000
 X5G  H21  CAB  H20  107.51  3.000
 X5G  H22  CAB  CAY  111.47  3.000
 X5G  H21  CAB  CAY  110.74  3.000
 X5G  H20  CAB  CAY  112.14  3.000
 X5G  H23  CAG  CBA  119.52  3.000
 X5G  H23  CAG  CAY  119.13  3.000
 X5G  CBA  CAG  CAY  121.35  3.000
 X5G  NAV  CBA  CAG  117.68  3.000
 X5G  NAV  CBA  CAH  123.18  3.000
 X5G  CAG  CBA  CAH  119.05  3.000
 X5G  NAV  C2   N3   114.58  3.000
 X5G  N3   C2   N1   125.73  3.000
 X5G  NAV  C2   N1   119.68  3.000
 X5G  CAI  NBI  CAJ  108.66  3.000
 X5G  CAI  NBI  C4   126.31  3.000
 X5G  CAJ  NBI  C4   125.03  3.000
 X5G  H25  CAJ  CBB  130.45  3.000
 X5G  H25  CAJ  NBI  121.09  3.000
 X5G  CBB  CAJ  NBI  108.46  3.000
 X5G  H26  CAI  CAX  129.43  3.000
 X5G  H26  CAI  NBI  122.00  3.000
 X5G  CAX  CAI  NBI  108.56  3.000
 X5G  CBB  CAX  CAA  126.70  3.000
 X5G  CAA  CAX  CAI  126.30  3.000
 X5G  CBB  CAX  CAI  106.99  3.000
 X5G  H29  CAA  H28  107.65  3.000
 X5G  H29  CAA  H27  107.65  3.000
 X5G  H28  CAA  H27  106.85  3.000
 X5G  H29  CAA  CAX  111.21  3.000
 X5G  H28  CAA  CAX  111.52  3.000
 X5G  H27  CAA  CAX  111.74  3.000
 X5G  CAQ  CBB  CAX  126.74  3.000
 X5G  CAQ  CBB  CAJ  125.88  3.000
 X5G  CAX  CBB  CAJ  107.33  3.000
 X5G  H31  CAQ  H30  106.30  3.000
 X5G  H31  CAQ  NBH  111.28  3.000
 X5G  H30  CAQ  NBH  108.04  3.000
 X5G  H31  CAQ  CBB  109.34  3.000
 X5G  H30  CAQ  CBB  110.43  3.000
 X5G  NBH  CAQ  CBB  111.32  3.000
 X5G  CAR  NBH  CAS   90.64  3.000
 X5G  CAS  NBH  CAQ  117.69  3.000
 X5G  CAR  NBH  CAQ  117.74  3.000
 X5G  H34  CAS  H33  108.79  3.000
 X5G  H34  CAS  CBF  111.36  3.000
 X5G  H33  CAS  CBF  117.75  3.000
 X5G  H34  CAS  NBH  113.29  3.000
 X5G  H33  CAS  NBH  115.59  3.000
 X5G  CBF  CAS  NBH   89.06  3.000
 X5G  H36  CAR  H35  108.66  3.000
 X5G  H36  CAR  CBF  117.33  3.000
 X5G  H35  CAR  CBF  111.14  3.000
 X5G  H36  CAR  NBH  115.97  3.000
 X5G  H35  CAR  NBH  113.44  3.000
 X5G  CBF  CAR  NBH   89.36  3.000
 X5G  H37  CBF  OAD  111.81  3.000
 X5G  H37  CBF  CAR  115.71  3.000
 X5G  OAD  CBF  CAR  111.03  3.000
 X5G  H37  CBF  CAS  115.25  3.000
 X5G  OAD  CBF  CAS  115.21  3.000
 X5G  CAR  CBF  CAS   85.46  3.000
 X5G  H38  OAD  CBF  108.13  3.000
 X5G  H24  NAV  C2   114.09  3.000
 X5G  H24  NAV  CBA  116.20  3.000
 X5G  C2   NAV  CBA  128.87  3.000
 X5G  CBE  OAW  CAM  114.67  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
 X5G  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 X5G  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 X5G  CONST_03  CBB  CAJ  NBI  C4    180.00   0.0  0
 X5G  CONST_04  CAX  CAI  NBI  C4    180.00   0.0  0
 X5G  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 X5G  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 X5G  CONST_07  CAJ  NBI  C4   C5    180.00   0.0  0
 X5G  CONST_08  CAI  NBI  C4   C5      0.00   0.0  0
 X5G  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 X5G  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 X5G  CONST_11  NBI  C4   C5   C6    180.00   0.0  0
 X5G  CONST_12  CAJ  NBI  C4   N3      0.00   0.0  0
 X5G  CONST_13  CAI  NBI  C4   N3    180.00   0.0  0
 X5G  CONST_14  CBA  CAG  CAY  CBE     0.00   0.0  0
 X5G  CONST_15  CBA  CAH  CAZ  CBE     0.00   0.0  0
 X5G  CONST_16  CAG  CAY  CBE  CAZ     0.00   0.0  0
 X5G  CONST_17  CAG  CBA  CAH  CAZ     0.00   0.0  0
 X5G  CONST_18  CAY  CAG  CBA  CAH     0.00   0.0  0
 X5G  CONST_19  CAY  CBE  CAZ  CAH     0.00   0.0  0
 X5G  CONST_20  NBI  C4   N3   C2    180.00   0.0  0
 X5G  CONST_21  CAX  CBB  CAJ  NBI     0.00   0.0  0
 X5G  CONST_22  CBB  CAX  CAI  NBI     0.00   0.0  0
 X5G  CONST_23  CAX  CAI  NBI  CAJ     0.00   0.0  0
 X5G  CONST_24  CAI  CAX  CBB  CAJ     0.00   0.0  0
 X5G  CONST_25  CBB  CAJ  NBI  CAI     0.00   0.0  0
 X5G  CONST_26  NAV  C2   N3   C4    180.00   0.0  0
 X5G  CONST_27  NAV  C2   N1   C6    180.00   0.0  0
 X5G  CONST_28  CAG  CAY  CBE  OAW   180.00   0.0  0
 X5G  CONST_29  CAH  CAZ  CBE  OAW   180.00   0.0  0
 X5G  CONST_30  CAB  CAY  CBE  CAZ   180.00   0.0  0
 X5G  CONST_31  NAV  CBA  CAH  CAZ   180.00   0.0  0
 X5G  CONST_32  CAY  CBE  CAZ  CAC   180.00   0.0  0
 X5G  CONST_33  CBA  CAH  CAZ  CAC   180.00   0.0  0
 X5G  CONST_34  NAV  CBA  CAG  CAY   180.00   0.0  0
 X5G  CONST_35  CBA  CAG  CAY  CAB   180.00   0.0  0
 X5G  CONST_36  CAQ  CBB  CAJ  NBI   180.00   0.0  0
 X5G  CONST_37  CAA  CAX  CAI  NBI   180.00   0.0  0
 X5G  CONST_38  CAA  CAX  CBB  CAJ   180.00   0.0  0
 X5G  CONST_39  CAQ  CBB  CAX  CAI   180.00   0.0  0
 X5G  CONST_40  H2   C6   C5   C4    180.00   0.0  0
 X5G  CONST_41  H25  CAJ  NBI  C4      0.00   0.0  0
 X5G  CONST_42  H26  CAI  NBI  C4      0.00   0.0  0
 X5G  CONST_43  H1   C5   C6   N1    180.00   0.0  0
 X5G  CONST_44  H23  CAG  CAY  CBE   180.00   0.0  0
 X5G  CONST_45  H19  CAH  CAZ  CBE   180.00   0.0  0
 X5G  Var_01    CAL  CAO  NBG  CAN    41.01  30.0  1
 X5G  Var_02    CAO  CAL  CAK  CAN    -4.31  30.0  1
 X5G  Var_03    CAO  NBG  CAN  CAK   -43.92  30.0  1
 X5G  Var_04    NBG  CAO  CAL  CAK   -21.61  30.0  1
 X5G  Var_05    NBG  CAN  CAK  CAL    28.78  30.0  1
 X5G  Var_06    CBF  CAR  NBH  CAS   -18.02  30.0  1
 X5G  Var_07    CBA  NAV  C2   N1      2.01  30.0  1
 X5G  Var_08    C2   NAV  CBA  CAH   -37.51  30.0  1
 X5G  Var_09    NBH  CAQ  CBB  CAJ   -70.52  30.0  2
 X5G  Var_10    CAR  NBH  CAQ  CBB   -65.70  30.0  3
 X5G  Var_11    CAM  CAP  NBG  CAN  -173.84  30.0  3
 X5G  Var_12    CAY  CBE  OAW  CAM   -92.55  30.0  3
 X5G  Var_13    H20  CAB  CAY  CBE    58.56  30.0  2
 X5G  Var_14    H16  CAC  CAZ  CBE    43.14  30.0  2
 X5G  Var_15    H27  CAA  CAX  CAI   122.69  30.0  2
 X5G  Var_16    OAW  CAM  CAP  NBG    60.74  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
 X5G  chir_01  CBF  CAR  CAS  OAD  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
 X5G  plan-1  C4   0.020
 X5G  plan-1  NBI  0.020
 X5G  plan-1  CAJ  0.020
 X5G  plan-1  CAI  0.020
 X5G  plan-1  CAX  0.020
 X5G  plan-1  CAA  0.020
 X5G  plan-1  CBB  0.020
 X5G  plan-1  CAQ  0.020
 X5G  plan-1  H25  0.020
 X5G  plan-1  H26  0.020
 X5G  plan-2  C4   0.020
 X5G  plan-2  C5   0.020
 X5G  plan-2  C6   0.020
 X5G  plan-2  N1   0.020
 X5G  plan-2  N3   0.020
 X5G  plan-2  C2   0.020
 X5G  plan-2  NBI  0.020
 X5G  plan-2  H1   0.020
 X5G  plan-2  H2   0.020
 X5G  plan-2  NAV  0.020
 X5G  plan-3  CBE  0.020
 X5G  plan-3  CAZ  0.020
 X5G  plan-3  CAC  0.020
 X5G  plan-3  CAH  0.020
 X5G  plan-3  CAY  0.020
 X5G  plan-3  CAB  0.020
 X5G  plan-3  CAG  0.020
 X5G  plan-3  CBA  0.020
 X5G  plan-3  H19  0.020
 X5G  plan-3  H23  0.020
 X5G  plan-3  NAV  0.020
 X5G  plan-3  OAW  0.020

