# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 09:07:39 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4scc(n4)c5cccnc5
#
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
 XNJ  XNJ  N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide  ligand  63  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XNJ
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
 XNJ  CBE  C  CH2   0  -0.290  19.1906   5.9632  24.8140
 XNJ  CBF  C  CH2   0  -0.315  20.2485   5.8912  23.7191
 XNJ  NBG  N  NH1   0  -0.580  19.7092   6.0797  22.3820
 XNJ  CBH  C  CH2   0  -0.314  18.9087   7.2920  22.3222
 XNJ  CBI  C  CH2   0  -0.292  17.8463   7.3676  23.4111
 XNJ  NBD  N  NT    0  -0.397  18.4655   7.2157  24.7140
 XNJ  CBC  C  CH2   0  -0.407  17.5793   7.4829  25.8312
 XNJ  CAZ  C  CR6   0   0.126  16.4137   6.5307  25.9828
 XNJ  CBA  C  CR16  0  -0.283  15.2150   6.7604  25.3124
 XNJ  CBB  C  CR16  0  -0.283  14.1570   5.8707  25.4116
 XNJ  CAY  C  CR16  0  -0.287  16.5168   5.3887  26.7753
 XNJ  CAX  C  CR16  0  -0.254  15.4583   4.5036  26.8945
 XNJ  CAV  C  CR6   0  -0.063  14.2712   4.7279  26.2007
 XNJ  CAU  C  C     0   0.527  13.1479   3.7634  26.3850
 XNJ  OAW  O  O     0  -0.460  13.0292   3.1141  27.4097
 XNJ  NAT  N  NH1   0  -0.765  12.2964   3.6709  25.3309
 XNJ  CAO  C  CR6   0   0.384  11.1255   2.9133  25.2291
 XNJ  CAN  C  CR16  0  -0.396  10.6351   2.6843  23.9448
 XNJ  CAP  C  CR16  0  -0.302  10.4013   2.4391  26.3204
 XNJ  CAQ  C  CR16  0  -0.300   9.2160   1.7523  26.1017
 XNJ  CAR  C  CR6   0   0.064   8.7203   1.4896  24.8312
 XNJ  CAS  C  CH3   0  -0.740   7.4480   0.7233  24.6287
 XNJ  CAM  C  CR6   0   0.277   9.4618   1.9694  23.7459
 XNJ  NAL  N  NH1   0  -0.743   9.0021   1.7388  22.4398
 XNJ  CAJ  C  CR5   0   0.283   9.7142   1.1534  21.4472
 XNJ  NAK  N  N     0  -0.470   9.2389   0.9530  20.2597
 XNJ  SAI  S  S2    0   0.197  11.3338   0.5542  21.6905
 XNJ  CAH  C  CR15  0  -0.599  11.3296   0.0007  20.0572
 XNJ  CAG  C  CR5   0   0.388  10.1437   0.2962  19.4642
 XNJ  CAF  C  CR6   0  -0.040   9.7759  -0.0171  18.0805
 XNJ  CAA  C  CR16  0  -0.214  10.6205  -0.7212  17.2232
 XNJ  CAB  C  CR16  0  -0.310  10.2093  -0.9823  15.9295
 XNJ  CAC  C  CR16  0  -0.074   8.9603  -0.5322  15.5243
 XNJ  NAD  N  N     0  -0.398   8.1423   0.1390  16.3251
 XNJ  CAE  C  CR16  0  -0.092   8.5430   0.3864  17.5653
 XNJ  H1   H  HCH2  0   0.193  18.5269   5.0851  24.7308
 XNJ  H2   H  HCH2  0   0.230  19.6701   5.9070  25.7957
 XNJ  H3   H  HCH2  0   0.235  20.7638   4.9299  23.7659
 XNJ  H4   H  HCH2  0   0.218  20.9981   6.6688  23.8977
 XNJ  H5   H  HNH1  0   0.338  19.1198   5.2871  22.1523
 XNJ  H7   H  HCH2  0   0.218  19.5799   8.1509  22.4213
 XNJ  H8   H  HCH2  0   0.235  18.4363   7.3624  21.3406
 XNJ  H9   H  HCH2  0   0.230  17.3405   8.3365  23.3687
 XNJ  H10  H  HCH2  0   0.193  17.0807   6.5960  23.2195
 XNJ  H12  H  HCH2  0   0.251  18.1782   7.4671  26.7458
 XNJ  H13  H  HCH2  0   0.252  17.1969   8.5016  25.7207
 XNJ  H14  H  HCR6  0   0.260  15.0960   7.6557  24.7141
 XNJ  H15  H  HCR6  0   0.263  13.2342   6.1025  24.8939
 XNJ  H16  H  HCR6  0   0.257  17.4334   5.1939  27.3200
 XNJ  H17  H  HCR6  0   0.260  15.5571   3.6312  27.5269
 XNJ  H18  H  HNH1  0   0.423  12.5802   4.1284  24.4778
 XNJ  H19  H  HCR6  0   0.291  11.1647   3.0937  23.0920
 XNJ  H20  H  HCR6  0   0.277  10.7342   2.6058  27.3313
 XNJ  H21  H  HCR6  0   0.257   8.6615   1.3968  26.9616
 XNJ  H22  H  HCH3  0   0.251   7.5946  -0.1354  23.9714
 XNJ  H23  H  HCH3  0   0.257   7.0641   0.3555  25.5785
 XNJ  H24  H  HCH3  0   0.249   6.6642   1.3397  24.1823
 XNJ  H25  H  HNH1  0   0.412   8.0115   1.8176  22.2608
 XNJ  H26  H  HCR5  0   0.302  12.1987  -0.4849  19.6437
 XNJ  H27  H  HCR6  0   0.267  11.5905  -1.0677  17.5566
 XNJ  H28  H  HCR6  0   0.275  10.8428  -1.5276  15.2439
 XNJ  H29  H  HCR6  0   0.266   8.6101  -0.7218  14.5159
 XNJ  H30  H  HCR6  0   0.262   7.8532   0.9370  18.1940

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
 XNJ  CAC  CAB  aromatic  1.388  0.020  1.388
 XNJ  CAC  NAD  aromatic  1.327  0.020  1.327
 XNJ  CAB  CAA  aromatic  1.382  0.020  1.382
 XNJ  NAD  CAE  aromatic  1.327  0.020  1.327
 XNJ  CAA  CAF  aromatic  1.394  0.020  1.394
 XNJ  CAE  CAF  aromatic  1.396  0.020  1.396
 XNJ  CAF  CAG  single    1.466  0.020  1.466
 XNJ  CAG  CAH  aromatic  1.359  0.020  1.359
 XNJ  CAG  NAK  aromatic  1.372  0.020  1.372
 XNJ  CAH  SAI  aromatic  1.725  0.020  1.725
 XNJ  NAK  CAJ  aromatic  1.295  0.020  1.295
 XNJ  CAJ  SAI  aromatic  1.744  0.020  1.744
 XNJ  CAJ  NAL  single    1.355  0.020  1.355
 XNJ  NBG  CBH  single    1.454  0.020  1.454
 XNJ  NBG  CBF  single    1.454  0.020  1.454
 XNJ  NAL  CAM  single    1.404  0.020  1.404
 XNJ  CBH  CBI  single    1.523  0.020  1.523
 XNJ  CBF  CBE  single    1.524  0.020  1.524
 XNJ  CAM  CAN  aromatic  1.388  0.020  1.388
 XNJ  CAM  CAR  aromatic  1.399  0.020  1.399
 XNJ  CBI  NBD  single    1.451  0.020  1.451
 XNJ  CAN  CAO  aromatic  1.394  0.020  1.394
 XNJ  CBE  NBD  single    1.451  0.020  1.451
 XNJ  CAS  CAR  single    1.499  0.020  1.499
 XNJ  NBD  CBC  single    1.451  0.020  1.451
 XNJ  CAR  CAQ  aromatic  1.389  0.020  1.389
 XNJ  CAO  NAT  single    1.398  0.020  1.398
 XNJ  CAO  CAP  aromatic  1.393  0.020  1.393
 XNJ  NAT  CAU  single    1.358  0.020  1.358
 XNJ  CBB  CBA  aromatic  1.386  0.020  1.386
 XNJ  CBB  CAV  aromatic  1.393  0.020  1.393
 XNJ  CBA  CAZ  aromatic  1.393  0.020  1.393
 XNJ  CAU  CAV  single    1.492  0.020  1.492
 XNJ  CAU  OAW  double    1.219  0.020  1.219
 XNJ  CAV  CAX  aromatic  1.393  0.020  1.393
 XNJ  CAZ  CBC  single    1.513  0.020  1.513
 XNJ  CAZ  CAY  aromatic  1.394  0.020  1.394
 XNJ  CAQ  CAP  aromatic  1.387  0.020  1.387
 XNJ  CAX  CAY  aromatic  1.385  0.020  1.385
 XNJ  CBE  H1   single    0.970  0.020  1.090
 XNJ  CBE  H2   single    0.970  0.020  1.090
 XNJ  CBF  H3   single    0.970  0.020  1.090
 XNJ  CBF  H4   single    0.970  0.020  1.090
 XNJ  NBG  H5   single    0.890  0.020  1.040
 XNJ  CBH  H7   single    0.970  0.020  1.090
 XNJ  CBH  H8   single    0.970  0.020  1.090
 XNJ  CBI  H9   single    0.970  0.020  1.090
 XNJ  CBI  H10  single    0.970  0.020  1.090
 XNJ  CBC  H12  single    0.970  0.020  1.090
 XNJ  CBC  H13  single    0.970  0.020  1.090
 XNJ  CBA  H14  single    0.930  0.020  1.080
 XNJ  CBB  H15  single    0.930  0.020  1.080
 XNJ  CAY  H16  single    0.930  0.020  1.080
 XNJ  CAX  H17  single    0.930  0.020  1.080
 XNJ  NAT  H18  single    0.860  0.020  1.020
 XNJ  CAN  H19  single    0.930  0.020  1.080
 XNJ  CAP  H20  single    0.930  0.020  1.080
 XNJ  CAQ  H21  single    0.930  0.020  1.080
 XNJ  CAS  H22  single    0.970  0.020  1.090
 XNJ  CAS  H23  single    0.970  0.020  1.090
 XNJ  CAS  H24  single    0.970  0.020  1.090
 XNJ  NAL  H25  single    0.860  0.020  1.020
 XNJ  CAH  H26  single    0.930  0.020  1.080
 XNJ  CAA  H27  single    0.930  0.020  1.080
 XNJ  CAB  H28  single    0.930  0.020  1.080
 XNJ  CAC  H29  single    0.930  0.020  1.080
 XNJ  CAE  H30  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
 XNJ  H2   CBE  H1   106.87  3.000
 XNJ  H2   CBE  NBD  108.98  3.000
 XNJ  H1   CBE  NBD  112.40  3.000
 XNJ  H2   CBE  CBF  109.76  3.000
 XNJ  H1   CBE  CBF  109.00  3.000
 XNJ  NBD  CBE  CBF  109.77  3.000
 XNJ  H4   CBF  H3   107.17  3.000
 XNJ  H4   CBF  NBG  108.17  3.000
 XNJ  H3   CBF  NBG  109.18  3.000
 XNJ  H4   CBF  CBE  108.94  3.000
 XNJ  H3   CBF  CBE  109.78  3.000
 XNJ  NBG  CBF  CBE  113.39  3.000
 XNJ  H5   NBG  CBH  108.80  3.000
 XNJ  H5   NBG  CBF  108.82  3.000
 XNJ  CBH  NBG  CBF  110.49  3.000
 XNJ  H8   CBH  H7   107.23  3.000
 XNJ  H8   CBH  CBI  109.75  3.000
 XNJ  H7   CBH  CBI  108.91  3.000
 XNJ  H8   CBH  NBG  109.20  3.000
 XNJ  H7   CBH  NBG  108.24  3.000
 XNJ  CBI  CBH  NBG  113.33  3.000
 XNJ  H10  CBI  H9   106.96  3.000
 XNJ  H10  CBI  NBD  112.26  3.000
 XNJ  H9   CBI  NBD  108.97  3.000
 XNJ  H10  CBI  CBH  108.97  3.000
 XNJ  H9   CBI  CBH  109.80  3.000
 XNJ  NBD  CBI  CBH  109.82  3.000
 XNJ  CBC  NBD  CBI  114.30  3.000
 XNJ  CBC  NBD  CBE  114.29  3.000
 XNJ  CBI  NBD  CBE  111.45  3.000
 XNJ  H13  CBC  H12  106.83  3.000
 XNJ  H13  CBC  CAZ  109.09  3.000
 XNJ  H12  CBC  CAZ  109.22  3.000
 XNJ  H13  CBC  NBD  107.90  3.000
 XNJ  H12  CBC  NBD  107.87  3.000
 XNJ  CAZ  CBC  NBD  115.59  3.000
 XNJ  CAY  CAZ  CBA  118.20  3.000
 XNJ  CAY  CAZ  CBC  121.05  3.000
 XNJ  CBA  CAZ  CBC  120.75  3.000
 XNJ  H14  CBA  CBB  119.09  3.000
 XNJ  H14  CBA  CAZ  119.78  3.000
 XNJ  CBB  CBA  CAZ  121.12  3.000
 XNJ  H15  CBB  CAV  121.06  3.000
 XNJ  H15  CBB  CBA  118.60  3.000
 XNJ  CAV  CBB  CBA  120.29  3.000
 XNJ  H16  CAY  CAX  119.22  3.000
 XNJ  H16  CAY  CAZ  119.71  3.000
 XNJ  CAX  CAY  CAZ  121.07  3.000
 XNJ  H17  CAX  CAV  119.91  3.000
 XNJ  H17  CAX  CAY  119.72  3.000
 XNJ  CAV  CAX  CAY  120.37  3.000
 XNJ  CAU  CAV  CAX  118.42  3.000
 XNJ  CAX  CAV  CBB  118.94  3.000
 XNJ  CAU  CAV  CBB  122.58  3.000
 XNJ  NAT  CAU  OAW  123.72  3.000
 XNJ  OAW  CAU  CAV  121.44  3.000
 XNJ  NAT  CAU  CAV  114.84  3.000
 XNJ  H18  NAT  CAO  114.82  3.000
 XNJ  H18  NAT  CAU  116.69  3.000
 XNJ  CAO  NAT  CAU  128.20  3.000
 XNJ  CAP  CAO  CAN  118.89  3.000
 XNJ  CAP  CAO  NAT  124.25  3.000
 XNJ  CAN  CAO  NAT  116.79  3.000
 XNJ  H19  CAN  CAM  119.65  3.000
 XNJ  H19  CAN  CAO  119.40  3.000
 XNJ  CAM  CAN  CAO  120.93  3.000
 XNJ  H20  CAP  CAQ  119.25  3.000
 XNJ  H20  CAP  CAO  121.45  3.000
 XNJ  CAQ  CAP  CAO  119.29  3.000
 XNJ  H21  CAQ  CAR  118.78  3.000
 XNJ  H21  CAQ  CAP  118.34  3.000
 XNJ  CAR  CAQ  CAP  122.88  3.000
 XNJ  CAM  CAR  CAS  121.36  3.000
 XNJ  CAS  CAR  CAQ  121.54  3.000
 XNJ  CAM  CAR  CAQ  117.10  3.000
 XNJ  H24  CAS  H23  107.11  3.000
 XNJ  H24  CAS  H22  107.11  3.000
 XNJ  H23  CAS  H22  107.89  3.000
 XNJ  H24  CAS  CAR  112.06  3.000
 XNJ  H23  CAS  CAR  110.75  3.000
 XNJ  H22  CAS  CAR  111.69  3.000
 XNJ  NAL  CAM  CAR  119.46  3.000
 XNJ  CAR  CAM  CAN  120.89  3.000
 XNJ  NAL  CAM  CAN  119.65  3.000
 XNJ  H25  NAL  CAJ  114.81  3.000
 XNJ  H25  NAL  CAM  118.25  3.000
 XNJ  CAJ  NAL  CAM  125.49  3.000
 XNJ  SAI  CAJ  NAK  114.56  3.000
 XNJ  SAI  CAJ  NAL  122.31  3.000
 XNJ  NAK  CAJ  NAL  123.09  3.000
 XNJ  CAG  NAK  CAJ  111.33  3.000
 XNJ  CAH  SAI  CAJ   88.62  3.000
 XNJ  H26  CAH  CAG  129.37  3.000
 XNJ  H26  CAH  SAI  120.39  3.000
 XNJ  CAG  CAH  SAI  110.23  3.000
 XNJ  CAF  CAG  CAH  125.78  3.000
 XNJ  CAH  CAG  NAK  115.25  3.000
 XNJ  CAF  CAG  NAK  118.96  3.000
 XNJ  CAE  CAF  CAA  117.01  3.000
 XNJ  CAE  CAF  CAG  120.55  3.000
 XNJ  CAA  CAF  CAG  122.44  3.000
 XNJ  H27  CAA  CAB  119.62  3.000
 XNJ  H27  CAA  CAF  121.00  3.000
 XNJ  CAB  CAA  CAF  119.38  3.000
 XNJ  H28  CAB  CAC  120.38  3.000
 XNJ  H28  CAB  CAA  120.96  3.000
 XNJ  CAC  CAB  CAA  118.66  3.000
 XNJ  H29  CAC  NAD  116.78  3.000
 XNJ  H29  CAC  CAB  120.36  3.000
 XNJ  NAD  CAC  CAB  122.86  3.000
 XNJ  CAE  NAD  CAC  118.18  3.000
 XNJ  H30  CAE  NAD  116.42  3.000
 XNJ  H30  CAE  CAF  119.67  3.000
 XNJ  NAD  CAE  CAF  123.91  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
 XNJ  CONST_01  CAV  CBB  CBA  CAZ     0.00   0.0  0
 XNJ  CONST_02  CAV  CAX  CAY  CAZ     0.00   0.0  0
 XNJ  CONST_03  CAX  CAV  CBB  CBA     0.00   0.0  0
 XNJ  CONST_04  CAX  CAY  CAZ  CBA     0.00   0.0  0
 XNJ  CONST_05  CAY  CAZ  CBA  CBB     0.00   0.0  0
 XNJ  CONST_06  CAY  CAX  CAV  CBB     0.00   0.0  0
 XNJ  CONST_07  CAR  CAM  CAN  CAO     0.00   0.0  0
 XNJ  CONST_08  CAR  CAQ  CAP  CAO     0.00   0.0  0
 XNJ  CONST_09  CAQ  CAR  CAM  CAN     0.00   0.0  0
 XNJ  CONST_10  CAQ  CAP  CAO  CAN     0.00   0.0  0
 XNJ  CONST_11  CAM  CAN  CAO  CAP     0.00   0.0  0
 XNJ  CONST_12  CAM  CAR  CAQ  CAP     0.00   0.0  0
 XNJ  CONST_13  CAF  CAG  NAK  CAJ   180.00   0.0  0
 XNJ  CONST_14  CAH  CAG  NAK  CAJ     0.00   0.0  0
 XNJ  CONST_15  CAG  CAH  SAI  CAJ     0.00   0.0  0
 XNJ  CONST_16  CAA  CAF  CAG  NAK   180.00   0.0  0
 XNJ  CONST_17  CAE  CAF  CAG  NAK     0.00   0.0  0
 XNJ  CONST_18  SAI  CAH  CAG  NAK     0.00   0.0  0
 XNJ  CONST_19  CAH  SAI  CAJ  NAK     0.00   0.0  0
 XNJ  CONST_20  CAF  CAG  CAH  SAI   180.00   0.0  0
 XNJ  CONST_21  CAG  NAK  CAJ  SAI     0.00   0.0  0
 XNJ  CONST_22  CAA  CAF  CAG  CAH     0.00   0.0  0
 XNJ  CONST_23  CAE  CAF  CAG  CAH   180.00   0.0  0
 XNJ  CONST_24  CAB  CAA  CAF  CAG   180.00   0.0  0
 XNJ  CONST_25  NAD  CAE  CAF  CAG   180.00   0.0  0
 XNJ  CONST_26  CAC  CAB  CAA  CAF     0.00   0.0  0
 XNJ  CONST_27  CAC  NAD  CAE  CAF     0.00   0.0  0
 XNJ  CONST_28  NAD  CAC  CAB  CAA     0.00   0.0  0
 XNJ  CONST_29  NAD  CAE  CAF  CAA     0.00   0.0  0
 XNJ  CONST_30  CAE  NAD  CAC  CAB     0.00   0.0  0
 XNJ  CONST_31  CAE  CAF  CAA  CAB     0.00   0.0  0
 XNJ  CONST_32  CBB  CBA  CAZ  CBC   180.00   0.0  0
 XNJ  CONST_33  CAX  CAY  CAZ  CBC   180.00   0.0  0
 XNJ  CONST_34  CAU  CAV  CBB  CBA   180.00   0.0  0
 XNJ  CONST_35  CAU  CAV  CAX  CAY   180.00   0.0  0
 XNJ  CONST_36  CAM  CAN  CAO  NAT   180.00   0.0  0
 XNJ  CONST_37  CAQ  CAP  CAO  NAT   180.00   0.0  0
 XNJ  CONST_38  NAL  CAM  CAN  CAO   180.00   0.0  0
 XNJ  CONST_39  CAS  CAR  CAM  CAN   180.00   0.0  0
 XNJ  CONST_40  CAS  CAR  CAQ  CAP   180.00   0.0  0
 XNJ  CONST_41  NAL  CAM  CAR  CAQ   180.00   0.0  0
 XNJ  CONST_42  CAG  NAK  CAJ  NAL   180.00   0.0  0
 XNJ  CONST_43  CAH  SAI  CAJ  NAL   180.00   0.0  0
 XNJ  CONST_44  H15  CBB  CBA  CAZ   180.00   0.0  0
 XNJ  CONST_45  H17  CAX  CAY  CAZ   180.00   0.0  0
 XNJ  CONST_46  H16  CAY  CAZ  CBA   180.00   0.0  0
 XNJ  CONST_47  H14  CBA  CAZ  CAY   180.00   0.0  0
 XNJ  CONST_48  H21  CAQ  CAP  CAO   180.00   0.0  0
 XNJ  CONST_49  H20  CAP  CAO  CAN   180.00   0.0  0
 XNJ  CONST_50  H19  CAN  CAO  CAP   180.00   0.0  0
 XNJ  CONST_51  H26  CAH  SAI  CAJ   180.00   0.0  0
 XNJ  CONST_52  H27  CAA  CAF  CAG     0.00   0.0  0
 XNJ  CONST_53  H30  CAE  CAF  CAG     0.00   0.0  0
 XNJ  CONST_54  H28  CAB  CAA  CAF   180.00   0.0  0
 XNJ  CONST_55  H29  CAC  CAB  CAA   180.00   0.0  0
 XNJ  CONST_56  CAO  NAT  CAU  CAV   180.00   0.0  0
 XNJ  CONST_59  H18  NAT  CAO  CAN     0.00   0.0  0
 XNJ  CONST_60  CAO  NAT  CAU  OAW     0.00   0.0  0
 XNJ  Var_01    CBH  NBG  CBF  CBE    51.86  30.0  1
 XNJ  Var_02    CBH  CBI  NBD  CBE   -57.82  30.0  1
 XNJ  Var_03    CBI  CBH  NBG  CBF   -51.89  30.0  1
 XNJ  Var_04    CBI  NBD  CBE  CBF    57.73  30.0  1
 XNJ  Var_05    NBD  CBI  CBH  NBG    55.15  30.0  1
 XNJ  Var_06    NBD  CBE  CBF  NBG   -55.04  30.0  1
 XNJ  Var_07    CAZ  CBC  NBD  CBE   -65.35  30.0  3
 XNJ  Var_08    CBA  CAZ  CBC  NBD   -87.39  30.0  3
 XNJ  Var_09    CAJ  NAL  CAM  CAN    55.19  30.0  3
 XNJ  Var_10    NAK  CAJ  NAL  CAM   179.39  30.0  1
 XNJ  Var_11    NAT  CAU  CAV  CBB    30.15  30.0  2
 XNJ  Var_12    H22  CAS  CAR  CAQ  -125.39  30.0  2

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
 XNJ  plan-1  NAL  0.020
 XNJ  plan-1  CAJ  0.020
 XNJ  plan-1  NAK  0.020
 XNJ  plan-1  SAI  0.020
 XNJ  plan-1  CAH  0.020
 XNJ  plan-1  CAG  0.020
 XNJ  plan-1  CAF  0.020
 XNJ  plan-1  H26  0.020
 XNJ  plan-2  CBC  0.020
 XNJ  plan-2  CAZ  0.020
 XNJ  plan-2  CBA  0.020
 XNJ  plan-2  CBB  0.020
 XNJ  plan-2  CAY  0.020
 XNJ  plan-2  CAX  0.020
 XNJ  plan-2  CAV  0.020
 XNJ  plan-2  CAU  0.020
 XNJ  plan-2  H14  0.020
 XNJ  plan-2  H15  0.020
 XNJ  plan-2  H16  0.020
 XNJ  plan-2  H17  0.020
 XNJ  plan-3  NAT  0.020
 XNJ  plan-3  CAO  0.020
 XNJ  plan-3  CAN  0.020
 XNJ  plan-3  CAP  0.020
 XNJ  plan-3  CAQ  0.020
 XNJ  plan-3  CAR  0.020
 XNJ  plan-3  CAS  0.020
 XNJ  plan-3  CAM  0.020
 XNJ  plan-3  NAL  0.020
 XNJ  plan-3  H19  0.020
 XNJ  plan-3  H20  0.020
 XNJ  plan-3  H21  0.020
 XNJ  plan-4  CAG  0.020
 XNJ  plan-4  CAF  0.020
 XNJ  plan-4  CAA  0.020
 XNJ  plan-4  CAB  0.020
 XNJ  plan-4  CAC  0.020
 XNJ  plan-4  NAD  0.020
 XNJ  plan-4  CAE  0.020
 XNJ  plan-4  H27  0.020
 XNJ  plan-4  H28  0.020
 XNJ  plan-4  H29  0.020
 XNJ  plan-4  H30  0.020
 XNJ  plan-5  CAV  0.020
 XNJ  plan-5  CAU  0.020
 XNJ  plan-5  OAW  0.020
 XNJ  plan-5  NAT  0.020
 XNJ  plan-5  CAO  0.020
 XNJ  plan-5  H18  0.020

