# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:37:04 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N
#
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
 3XW  3XW  4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile  ligand  67  40  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3XW
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
 3XW  C4   C  CR56  0  -0.028  -6.0038   1.2276  -1.3814
 3XW  C5   C  CR56  0   0.030  -5.1652   0.5463  -0.5068
 3XW  C6   C  CR6   0   0.538  -3.9901   1.2460  -0.1220
 3XW  N1   N  N     0  -0.476  -3.7742   2.4713  -0.6018
 3XW  N3   N  N     0  -0.440  -5.7907   2.4526  -1.8630
 3XW  FAC  F  F     0  -0.307  -9.7067  -1.1789  -0.2394
 3XW  CBN  C  CT    0   0.988  -8.8555  -2.0887   0.2582
 3XW  FAD  F  F     0  -0.301  -8.5221  -1.6749   1.4866
 3XW  FAE  F  F     0  -0.305  -9.5419  -3.2296   0.3989
 3XW  CBD  C  CR5   0  -0.169  -6.8442  -1.0252  -0.7625
 3XW  SAZ  S  S2    0   0.235  -7.3952   0.2789  -1.7758
 3XW  CAM  C  CR15  0  -0.233  -5.6646  -0.7446  -0.1600
 3XW  C2   C  CR16  0   0.043  -4.6719   2.9970  -1.4272
 3XW  NAX  N  NH1   0  -0.672  -3.1037   0.7101   0.7215
 3XW  CBK  C  CH1   0  -0.065  -1.8543   1.3350   1.1119
 3XW  CAO  C  CH2   0  -0.453  -1.3941   0.7746   2.4499
 3XW  CAQ  C  CH2   0  -0.281  -0.0609   1.3868   2.8515
 3XW  CAN  C  CH2   0  -0.431  -0.7559   1.1460   0.0700
 3XW  CAP  C  CH2   0  -0.281   0.5504   1.7462   0.5646
 3XW  NBL  N  NT    0  -0.396   0.9417   1.1620   1.8314
 3XW  CAR  C  CH2   0  -0.367   2.2607   1.5860   2.2567
 3XW  CBE  C  CR6   0   0.053   3.3504   1.0272   1.3789
 3XW  CBB  C  CR6   0  -0.006   3.5707  -0.3411   1.3085
 3XW  CAA  C  CH3   0  -0.736   2.7624  -1.3336   2.0876
 3XW  CAH  C  CR16  0  -0.310   4.1443   1.9169   0.6254
 3XW  CAI  C  CR16  0  -0.322   5.1570   1.5013  -0.2091
 3XW  CBJ  C  CR56  0   0.381   5.3723   0.1251  -0.2934
 3XW  CBG  C  CR56  0   0.049   4.5974  -0.7899   0.4551
 3XW  CAL  C  CR15  0  -0.397   5.0857  -2.0876   0.1452
 3XW  CBC  C  CR5   0   0.321   6.1057  -1.9110  -0.7529
 3XW  CAF  C  CSP   0   0.016   6.9080  -2.9027  -1.3580
 3XW  NAB  N  NS    0  -0.242   7.5601  -3.7181  -1.8486
 3XW  NBM  N  NR5   0  -0.562   6.2752  -0.5758  -1.0349
 3XW  CAS  C  CH2   0  -0.461   7.3559  -0.0156  -1.8276
 3XW  CBA  C  CR5   0  -0.102   8.6426   0.0445  -1.0760
 3XW  CAJ  C  CR15  0   0.013   9.7537  -0.7519  -1.2446
 3XW  NAU  N  NR15  0  -0.425  10.6489  -0.3520  -0.3301
 3XW  NAY  N  N     0  -0.268  10.2106   0.6446   0.4298
 3XW  CAK  C  CR15  0  -0.083   8.9931   0.8970  -0.0107
 3XW  H1   H  HCH2  0   0.314  -7.0197  -3.0534  -0.1850
 3XW  H2   H  HCH2  0   0.315  -7.9818  -2.6439  -1.5973
 3XW  H4   H  HCR5  0   0.277  -5.1745  -1.4443   0.5036
 3XW  H5   H  HCR6  0   0.256  -4.4517   3.9967  -1.7866
 3XW  H6   H  HNH1  0   0.404  -3.2516  -0.2414   1.0180
 3XW  H7   H  HCH1  0   0.241  -2.0425   2.4059   1.2286
 3XW  H8   H  HCH2  0   0.247  -2.1395   0.9731   3.2233
 3XW  H9   H  HCH2  0   0.227  -1.2763  -0.3113   2.3740
 3XW  H10  H  HCH2  0   0.189  -0.2030   2.4627   3.0593
 3XW  H11  H  HCH2  0   0.239   0.2780   0.9300   3.7841
 3XW  H12  H  HCH2  0   0.221  -0.6163   0.0780  -0.1201
 3XW  H13  H  HCH2  0   0.240  -1.0449   1.6163  -0.8718
 3XW  H14  H  HCH2  0   0.245   1.3361   1.5660  -0.1717
 3XW  H15  H  HCH2  0   0.185   0.4403   2.8438   0.6436
 3XW  H17  H  HCH2  0   0.220   2.3509   2.6848   2.2931
 3XW  H18  H  HCH2  0   0.247   2.4071   1.2387   3.2841
 3XW  H19  H  HCH3  0   0.254   1.8288  -1.5682   1.5757
 3XW  H20  H  HCH3  0   0.239   3.3086  -2.2649   2.2333
 3XW  H21  H  HCH3  0   0.243   2.4904  -0.9537   3.0719
 3XW  H22  H  HCR6  0   0.251   3.9420   2.9782   0.7087
 3XW  H23  H  HCR6  0   0.267   5.7430   2.2159  -0.7717
 3XW  H24  H  HCR5  0   0.274   4.7364  -3.0391   0.5121
 3XW  H25  H  HCH2  0   0.298   7.4672  -0.6111  -2.7347
 3XW  H26  H  HCH2  0   0.297   7.0402   0.9751  -2.1524
 3XW  H27  H  HCR5  0   0.291   9.9583  -1.5510  -1.9388
 3XW  H28  H  HNR5  0   0.423  11.5741  -0.7236  -0.1856
 3XW  H29  H  HCR5  0   0.259   8.4001   1.6788   0.4411
 3XW  CAT  C  CH2   0  -0.717  -7.6456  -2.2753  -0.6252

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
 3XW  C4   C5   aromatic  1.390  0.020  1.390
 3XW  C4   N3   aromatic  1.333  0.020  1.333
 3XW  C4   SAZ  aromatic  1.730  0.020  1.730
 3XW  C5   C6   aromatic  1.421  0.020  1.421
 3XW  C5   CAM  aromatic  1.427  0.020  1.427
 3XW  C6   N1   aromatic  1.334  0.020  1.334
 3XW  C6   NAX  single    1.336  0.020  1.336
 3XW  N1   C2   aromatic  1.328  0.020  1.328
 3XW  N3   C2   aromatic  1.318  0.020  1.318
 3XW  FAC  CBN  single    1.342  0.020  1.342
 3XW  CBN  FAD  single    1.338  0.020  1.338
 3XW  CBN  FAE  single    1.339  0.020  1.339
 3XW  CBN  CAT  single    1.510  0.020  1.510
 3XW  CAT  CBD  single    1.491  0.020  1.491
 3XW  CBD  SAZ  aromatic  1.741  0.020  1.741
 3XW  CBD  CAM  aromatic  1.354  0.020  1.354
 3XW  NAX  CBK  single    1.451  0.020  1.451
 3XW  CBK  CAO  single    1.522  0.020  1.522
 3XW  CBK  CAN  single    1.526  0.020  1.526
 3XW  CAO  CAQ  single    1.521  0.020  1.521
 3XW  CAQ  NBL  single    1.448  0.020  1.448
 3XW  CAN  CAP  single    1.520  0.020  1.520
 3XW  CAP  NBL  single    1.449  0.020  1.449
 3XW  NBL  CAR  single    1.449  0.020  1.449
 3XW  CAR  CBE  single    1.507  0.020  1.507
 3XW  CBE  CBB  aromatic  1.388  0.020  1.388
 3XW  CBE  CAH  aromatic  1.411  0.020  1.411
 3XW  CBB  CAA  single    1.498  0.020  1.498
 3XW  CBB  CBG  aromatic  1.408  0.020  1.408
 3XW  CAH  CAI  aromatic  1.377  0.020  1.377
 3XW  CAI  CBJ  aromatic  1.395  0.020  1.395
 3XW  CBJ  CBG  aromatic  1.413  0.020  1.413
 3XW  CBJ  NBM  aromatic  1.363  0.020  1.363
 3XW  CBG  CAL  aromatic  1.421  0.020  1.421
 3XW  CAL  CBC  aromatic  1.371  0.020  1.371
 3XW  CBC  CAF  single    1.412  0.020  1.412
 3XW  CBC  NBM  aromatic  1.375  0.020  1.375
 3XW  CAF  NAB  triple    1.154  0.020  1.154
 3XW  NBM  CAS  single    1.453  0.020  1.453
 3XW  CAS  CBA  single    1.491  0.020  1.491
 3XW  CBA  CAJ  aromatic  1.377  0.020  1.377
 3XW  CBA  CAK  aromatic  1.409  0.020  1.409
 3XW  CAJ  NAU  aromatic  1.341  0.020  1.341
 3XW  NAU  NAY  aromatic  1.328  0.020  1.328
 3XW  NAY  CAK  aromatic  1.319  0.020  1.319
 3XW  CAT  H1   single    0.970  0.020  1.090
 3XW  CAT  H2   single    0.970  0.020  1.090
 3XW  CAM  H4   single    0.930  0.020  1.080
 3XW  C2   H5   single    0.930  0.020  1.080
 3XW  NAX  H6   single    0.860  0.020  1.020
 3XW  CBK  H7   single    0.970  0.020  1.090
 3XW  CAO  H8   single    0.970  0.020  1.090
 3XW  CAO  H9   single    0.970  0.020  1.090
 3XW  CAQ  H10  single    0.970  0.020  1.090
 3XW  CAQ  H11  single    0.970  0.020  1.090
 3XW  CAN  H12  single    0.970  0.020  1.090
 3XW  CAN  H13  single    0.970  0.020  1.090
 3XW  CAP  H14  single    0.970  0.020  1.090
 3XW  CAP  H15  single    0.970  0.020  1.090
 3XW  CAR  H17  single    0.970  0.020  1.090
 3XW  CAR  H18  single    0.970  0.020  1.090
 3XW  CAA  H19  single    0.970  0.020  1.090
 3XW  CAA  H20  single    0.970  0.020  1.090
 3XW  CAA  H21  single    0.970  0.020  1.090
 3XW  CAH  H22  single    0.930  0.020  1.080
 3XW  CAI  H23  single    0.930  0.020  1.080
 3XW  CAL  H24  single    0.930  0.020  1.080
 3XW  CAS  H25  single    0.970  0.020  1.090
 3XW  CAS  H26  single    0.970  0.020  1.090
 3XW  CAJ  H27  single    0.930  0.020  1.080
 3XW  NAU  H28  single    0.860  0.020  1.020
 3XW  CAK  H29  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
 3XW  SAZ  C4   N3   123.37  3.000
 3XW  SAZ  C4   C5   111.10  3.000
 3XW  N3   C4   C5   125.53  3.000
 3XW  CAM  C5   C6   132.00  3.000
 3XW  CAM  C5   C4   112.66  3.000
 3XW  C6   C5   C4   115.34  3.000
 3XW  NAX  C6   N1   119.23  3.000
 3XW  NAX  C6   C5   121.49  3.000
 3XW  N1   C6   C5   119.27  3.000
 3XW  C2   N1   C6   118.55  3.000
 3XW  C2   N3   C4   113.30  3.000
 3XW  CAT  CBN  FAE  111.53  3.000
 3XW  CAT  CBN  FAD  112.07  3.000
 3XW  FAE  CBN  FAD  107.14  3.000
 3XW  CAT  CBN  FAC  112.04  3.000
 3XW  FAE  CBN  FAC  106.95  3.000
 3XW  FAD  CBN  FAC  106.79  3.000
 3XW  CAM  CBD  SAZ  112.30  3.000
 3XW  CAM  CBD  CAT  126.94  3.000
 3XW  SAZ  CBD  CAT  120.76  3.000
 3XW  CBD  SAZ  C4    91.35  3.000
 3XW  H4   CAM  CBD  122.25  3.000
 3XW  H4   CAM  C5   125.15  3.000
 3XW  CBD  CAM  C5   112.59  3.000
 3XW  H5   C2   N3   116.31  3.000
 3XW  H5   C2   N1   115.69  3.000
 3XW  N3   C2   N1   128.00  3.000
 3XW  H6   NAX  CBK  117.01  3.000
 3XW  H6   NAX  C6   117.86  3.000
 3XW  CBK  NAX  C6   124.66  3.000
 3XW  H7   CBK  CAN  108.55  3.000
 3XW  H7   CBK  CAO  108.59  3.000
 3XW  CAN  CBK  CAO  109.70  3.000
 3XW  H7   CBK  NAX  107.60  3.000
 3XW  CAN  CBK  NAX  112.52  3.000
 3XW  CAO  CBK  NAX  109.78  3.000
 3XW  H9   CAO  H8   107.62  3.000
 3XW  H9   CAO  CAQ  108.85  3.000
 3XW  H8   CAO  CAQ  109.76  3.000
 3XW  H9   CAO  CBK  109.68  3.000
 3XW  H8   CAO  CBK  110.45  3.000
 3XW  CAQ  CAO  CBK  110.43  3.000
 3XW  H11  CAQ  H10  106.65  3.000
 3XW  H11  CAQ  NBL  108.77  3.000
 3XW  H10  CAQ  NBL  111.88  3.000
 3XW  H11  CAQ  CAO  109.21  3.000
 3XW  H10  CAQ  CAO  109.19  3.000
 3XW  NBL  CAQ  CAO  111.01  3.000
 3XW  H13  CAN  H12  107.73  3.000
 3XW  H13  CAN  CAP  109.76  3.000
 3XW  H12  CAN  CAP  109.41  3.000
 3XW  H13  CAN  CBK  110.19  3.000
 3XW  H12  CAN  CBK  109.36  3.000
 3XW  CAP  CAN  CBK  110.33  3.000
 3XW  H15  CAP  H14  106.48  3.000
 3XW  H15  CAP  NBL  111.38  3.000
 3XW  H14  CAP  NBL  109.20  3.000
 3XW  H15  CAP  CAN  109.24  3.000
 3XW  H14  CAP  CAN  109.50  3.000
 3XW  NBL  CAP  CAN  110.94  3.000
 3XW  CAR  NBL  CAP  112.61  3.000
 3XW  CAR  NBL  CAQ  112.22  3.000
 3XW  CAP  NBL  CAQ  111.49  3.000
 3XW  H18  CAR  H17  105.91  3.000
 3XW  H18  CAR  CBE  109.42  3.000
 3XW  H17  CAR  CBE  109.24  3.000
 3XW  H18  CAR  NBL  107.73  3.000
 3XW  H17  CAR  NBL  112.05  3.000
 3XW  CBE  CAR  NBL  112.26  3.000
 3XW  CAH  CBE  CBB  120.37  3.000
 3XW  CAH  CBE  CAR  118.97  3.000
 3XW  CBB  CBE  CAR  120.66  3.000
 3XW  CBG  CBB  CAA  119.81  3.000
 3XW  CBG  CBB  CBE  117.43  3.000
 3XW  CAA  CBB  CBE  122.76  3.000
 3XW  H21  CAA  H20  107.61  3.000
 3XW  H21  CAA  H19  106.58  3.000
 3XW  H20  CAA  H19  107.95  3.000
 3XW  H21  CAA  CBB  111.92  3.000
 3XW  H20  CAA  CBB  111.43  3.000
 3XW  H19  CAA  CBB  111.12  3.000
 3XW  H22  CAH  CAI  118.66  3.000
 3XW  H22  CAH  CBE  118.14  3.000
 3XW  CAI  CAH  CBE  123.19  3.000
 3XW  H23  CAI  CBJ  122.44  3.000
 3XW  H23  CAI  CAH  120.95  3.000
 3XW  CBJ  CAI  CAH  116.61  3.000
 3XW  NBM  CBJ  CBG  108.57  3.000
 3XW  NBM  CBJ  CAI  129.97  3.000
 3XW  CBG  CBJ  CAI  121.46  3.000
 3XW  CAL  CBG  CBJ  106.70  3.000
 3XW  CAL  CBG  CBB  132.35  3.000
 3XW  CBJ  CBG  CBB  120.94  3.000
 3XW  H24  CAL  CBC  125.31  3.000
 3XW  H24  CAL  CBG  128.37  3.000
 3XW  CBC  CAL  CBG  106.32  3.000
 3XW  NBM  CBC  CAF  121.61  3.000
 3XW  NBM  CBC  CAL  110.56  3.000
 3XW  CAF  CBC  CAL  127.83  3.000
 3XW  NAB  CAF  CBC  180.00  3.000
 3XW  CAS  NBM  CBC  125.31  3.000
 3XW  CAS  NBM  CBJ  126.27  3.000
 3XW  CBC  NBM  CBJ  107.83  3.000
 3XW  H26  CAS  H25  106.15  3.000
 3XW  H26  CAS  CBA  111.32  3.000
 3XW  H25  CAS  CBA  110.68  3.000
 3XW  H26  CAS  NBM  107.33  3.000
 3XW  H25  CAS  NBM  108.61  3.000
 3XW  CBA  CAS  NBM  112.48  3.000
 3XW  CAK  CBA  CAJ  103.99  3.000
 3XW  CAK  CBA  CAS  128.33  3.000
 3XW  CAJ  CBA  CAS  127.66  3.000
 3XW  H27  CAJ  NAU  122.24  3.000
 3XW  H27  CAJ  CBA  131.34  3.000
 3XW  NAU  CAJ  CBA  106.42  3.000
 3XW  H28  NAU  NAY  119.87  3.000
 3XW  H28  NAU  CAJ  126.94  3.000
 3XW  NAY  NAU  CAJ  113.19  3.000
 3XW  CAK  NAY  NAU  104.90  3.000
 3XW  H29  CAK  NAY  120.37  3.000
 3XW  H29  CAK  CBA  128.14  3.000
 3XW  NAY  CAK  CBA  111.49  3.000
 3XW  H2   CAT  H1   107.15  3.000
 3XW  H2   CAT  CBD  111.49  3.000
 3XW  H1   CAT  CBD  109.06  3.000
 3XW  H2   CAT  CBN  108.40  3.000
 3XW  H1   CAT  CBN  108.17  3.000
 3XW  CBD  CAT  CBN  112.39  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
 3XW  CONST_01  N1   C6   C5   C4     0.00   0.0  0
 3XW  CONST_02  CBD  CAM  C5   C4     0.00   0.0  0
 3XW  CONST_03  N1   C2   N3   C4     0.00   0.0  0
 3XW  CONST_04  CAM  CBD  SAZ  C4     0.00   0.0  0
 3XW  CONST_05  C2   N3   C4   C5     0.00   0.0  0
 3XW  CONST_06  CBD  SAZ  C4   C5     0.00   0.0  0
 3XW  CONST_07  C2   N1   C6   C5     0.00   0.0  0
 3XW  CONST_08  SAZ  CBD  CAM  C5     0.00   0.0  0
 3XW  CONST_09  N3   C4   C5   C6     0.00   0.0  0
 3XW  CONST_10  SAZ  C4   C5   C6   180.00   0.0  0
 3XW  CONST_11  CBD  CAM  C5   C6   180.00   0.0  0
 3XW  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 3XW  CONST_13  CAM  C5   C6   N1   180.00   0.0  0
 3XW  CONST_14  CAM  C5   C4   N3   180.00   0.0  0
 3XW  CONST_15  CBD  SAZ  C4   N3   180.00   0.0  0
 3XW  CONST_16  CAM  C5   C4   SAZ    0.00   0.0  0
 3XW  CONST_17  C2   N3   C4   SAZ  180.00   0.0  0
 3XW  CONST_18  CBJ  CBG  CBB  CBE    0.00   0.0  0
 3XW  CONST_19  CAL  CBG  CBB  CBE  180.00   0.0  0
 3XW  CONST_20  CBJ  CAI  CAH  CBE    0.00   0.0  0
 3XW  CONST_21  CAI  CAH  CBE  CBB    0.00   0.0  0
 3XW  CONST_22  CAI  CBJ  CBG  CBB    0.00   0.0  0
 3XW  CONST_23  NBM  CBJ  CBG  CBB  180.00   0.0  0
 3XW  CONST_24  CBC  CAL  CBG  CBB  180.00   0.0  0
 3XW  CONST_25  CBG  CBB  CBE  CAH    0.00   0.0  0
 3XW  CONST_26  CBG  CBJ  CAI  CAH    0.00   0.0  0
 3XW  CONST_27  NBM  CBJ  CAI  CAH  180.00   0.0  0
 3XW  CONST_28  CAL  CBG  CBJ  CAI  180.00   0.0  0
 3XW  CONST_29  CBC  NBM  CBJ  CAI  180.00   0.0  0
 3XW  CONST_30  CBC  CAL  CBG  CBJ    0.00   0.0  0
 3XW  CONST_31  CAL  CBC  NBM  CBJ    0.00   0.0  0
 3XW  CONST_32  CBC  NBM  CBJ  CBG    0.00   0.0  0
 3XW  CONST_33  NBM  CBC  CAL  CBG    0.00   0.0  0
 3XW  CONST_34  NBM  CBJ  CBG  CAL    0.00   0.0  0
 3XW  CONST_35  NAY  NAU  CAJ  CBA    0.00   0.0  0
 3XW  CONST_36  NAU  NAY  CAK  CBA    0.00   0.0  0
 3XW  CONST_37  NAY  CAK  CBA  CAJ    0.00   0.0  0
 3XW  CONST_38  CAK  NAY  NAU  CAJ    0.00   0.0  0
 3XW  CONST_39  CAK  CBA  CAJ  NAU    0.00   0.0  0
 3XW  CONST_40  NAX  C6   C5   C4   180.00   0.0  0
 3XW  CONST_41  CAT  CBD  SAZ  C4   180.00   0.0  0
 3XW  CONST_42  CAT  CBD  CAM  C5   180.00   0.0  0
 3XW  CONST_43  NAX  C6   C5   CAM    0.00   0.0  0
 3XW  CONST_44  NAX  C6   N1   C2   180.00   0.0  0
 3XW  CONST_45  CBG  CBB  CBE  CAR  180.00   0.0  0
 3XW  CONST_46  CAI  CAH  CBE  CAR  180.00   0.0  0
 3XW  CONST_47  CAH  CBE  CBB  CAA  180.00   0.0  0
 3XW  CONST_48  CBJ  CBG  CBB  CAA  180.00   0.0  0
 3XW  CONST_49  CAL  CBG  CBB  CAA    0.00   0.0  0
 3XW  CONST_50  CAS  NBM  CBJ  CAI    0.00   0.0  0
 3XW  CONST_51  CAF  CBC  NBM  CBJ  180.00   0.0  0
 3XW  CONST_52  CAS  NBM  CBJ  CBG  180.00   0.0  0
 3XW  CONST_53  CAF  CBC  CAL  CBG  180.00   0.0  0
 3XW  CONST_54  CAS  NBM  CBC  CAL  180.00   0.0  0
 3XW  CONST_55  NAU  CAJ  CBA  CAS  180.00   0.0  0
 3XW  CONST_56  NAY  CAK  CBA  CAS  180.00   0.0  0
 3XW  CONST_57  CBK  NAX  C6   C5   180.00   0.0  0
 3XW  CONST_58  CBK  NAX  C6   N1     0.00   0.0  0
 3XW  CONST_59  H4   CAM  C5   C4   180.00   0.0  0
 3XW  CONST_60  H5   C2   N3   C4   180.00   0.0  0
 3XW  CONST_61  H23  CAI  CAH  CBE  180.00   0.0  0
 3XW  CONST_62  H22  CAH  CBE  CBB  180.00   0.0  0
 3XW  CONST_63  H24  CAL  CBG  CBB    0.00   0.0  0
 3XW  CONST_64  H28  NAU  CAJ  CBA  180.00   0.0  0
 3XW  CONST_65  H29  CAK  CBA  CAJ  180.00   0.0  0
 3XW  CONST_66  H27  CAJ  NAU  NAY  180.00   0.0  0
 3XW  CONST_67  H6   NAX  C6   C5     0.00   0.0  0
 3XW  Var_01    NBL  CAQ  CAO  CBK  -56.88  30.0  1
 3XW  Var_02    NBL  CAP  CAN  CBK   57.01  30.0  1
 3XW  Var_03    CAP  NBL  CAQ  CAO   59.82  30.0  1
 3XW  Var_04    CAN  CAP  NBL  CAQ  -59.93  30.0  1
 3XW  Var_05    CBE  CAR  NBL  CAQ  164.50  30.0  3
 3XW  Var_06    CBB  CBE  CAR  NBL  -63.75  30.0  2
 3XW  Var_07    CBA  CAS  NBM  CBJ   93.88  30.0  2
 3XW  Var_08    CAJ  CBA  CAS  NBM  106.71  30.0  2
 3XW  Var_09    SAZ  CBD  CAT  CBN  -75.39  30.0  2
 3XW  Var_10    H19  CAA  CBB  CBE   83.05  30.0  2
 3XW  Var_11    CBD  CAT  CBN  FAC   61.83  30.0  3

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
 3XW  chir_01  CBK  NAX  CAO  CAN  negativ

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
 3XW  plan-1  CAS  0.020
 3XW  plan-1  CBA  0.020
 3XW  plan-1  CAJ  0.020
 3XW  plan-1  NAU  0.020
 3XW  plan-1  NAY  0.020
 3XW  plan-1  CAK  0.020
 3XW  plan-1  H27  0.020
 3XW  plan-1  H28  0.020
 3XW  plan-1  H29  0.020
 3XW  plan-2  C4   0.020
 3XW  plan-2  C5   0.020
 3XW  plan-2  C6   0.020
 3XW  plan-2  N1   0.020
 3XW  plan-2  N3   0.020
 3XW  plan-2  CBD  0.020
 3XW  plan-2  SAZ  0.020
 3XW  plan-2  CAM  0.020
 3XW  plan-2  C2   0.020
 3XW  plan-2  NAX  0.020
 3XW  plan-2  H4   0.020
 3XW  plan-2  H5   0.020
 3XW  plan-2  CAT  0.020
 3XW  plan-3  CAR  0.020
 3XW  plan-3  CBE  0.020
 3XW  plan-3  CBB  0.020
 3XW  plan-3  CAA  0.020
 3XW  plan-3  CAH  0.020
 3XW  plan-3  CAI  0.020
 3XW  plan-3  CBJ  0.020
 3XW  plan-3  CBG  0.020
 3XW  plan-3  CAL  0.020
 3XW  plan-3  CBC  0.020
 3XW  plan-3  CAF  0.020
 3XW  plan-3  NAB  0.020
 3XW  plan-3  NBM  0.020
 3XW  plan-3  CAS  0.020
 3XW  plan-3  H22  0.020
 3XW  plan-3  H23  0.020
 3XW  plan-3  H24  0.020
 3XW  plan-4  C6   0.020
 3XW  plan-4  NAX  0.020
 3XW  plan-4  CBK  0.020
 3XW  plan-4  H6   0.020

