# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 02:17:08 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3
#
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
 T53  T53  N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide  ligand  79  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T53
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
 T53  OAD  O  O      0  -0.371    8.2993  -4.7656  -1.8966
 T53  NBR  N  N      1   0.330    8.4996  -3.7132  -1.3397
 T53  OAE  O  O     -1  -0.373    9.4837  -3.4712  -0.6833
 T53  CBM  C  CR6    0   0.282    7.4884  -2.6705  -1.4695
 T53  CAU  C  CR16   0  -0.291    7.7187  -1.4394  -0.8817
 T53  CAM  C  CR16   0  -0.263    6.3305  -2.9413  -2.1846
 T53  CAI  C  CR16   0  -0.232    5.3822  -1.9411  -2.3064
 T53  CAL  C  CR16   0  -0.271    5.5877  -0.7037  -1.7150
 T53  CBL  C  CR6    0  -0.033    6.7513  -0.4486  -0.9922
 T53  CBG  C  C      0   0.548    7.0454   0.8775  -0.3584
 T53  OAC  O  O      0  -0.455    8.1934   1.2576  -0.2117
 T53  NBD  N  NH1    0  -0.751    5.9493   1.5659   0.0261
 T53  CBN  C  CR6    0   0.281    5.8539   2.8572   0.5554
 T53  CAP  C  CR16   0  -0.313    6.9273   3.6786   0.8740
 T53  CAF  C  CR16   0  -0.270    6.7030   4.9558   1.3795
 T53  CAG  C  CR16   0  -0.256    5.4143   5.4170   1.5733
 T53  CAS  C  CR16   0  -0.376    4.3281   4.6036   1.2633
 T53  CBO  C  CR6    0   0.336    4.5420   3.3323   0.7589
 T53  OBE  O  O2     0  -0.490    3.5697   2.4574   0.4301
 T53  CBA  C  CH2    0  -0.263    2.2115   2.8798   0.4073
 T53  CBJ  C  CR6    0   0.117    1.4210   1.7292  -0.1377
 T53  CAT  C  CR16   0  -0.342    0.6635   0.9281   0.7082
 T53  CAK  C  CR16   0  -0.294    1.4849   1.4172  -1.4925
 T53  CAH  C  CR16   0  -0.225    0.7978   0.3196  -1.9888
 T53  CAJ  C  CR16   0  -0.292    0.0448  -0.4743  -1.1346
 T53  CBH  C  CR6    0   0.067   -0.0277  -0.1771   0.2225
 T53  CAV  C  CH2    0  -0.315   -0.8565  -1.0275   1.1440
 T53  NBC  N  NH1    0  -0.649   -2.2549  -0.6519   1.0444
 T53  CBF  C  C      0   0.535   -3.2336  -1.3978   1.5797
 T53  OAB  O  O      0  -0.496   -3.0093  -2.4601   2.1472
 T53  CBK  C  CR6    0  -0.043   -4.6248  -0.8719   1.4423
 T53  CAR  C  CR16   0  -0.256   -5.6821  -1.7800   1.4834
 T53  CAO  C  CR16   0  -0.271   -6.9906  -1.3443   1.3773
 T53  CAQ  C  CR16   0  -0.279   -4.9134   0.4838   1.3127
 T53  CAN  C  CR16   0  -0.298   -6.2283   0.9171   1.2181
 T53  CBI  C  CR6    0   0.084   -7.2832   0.0126   1.2502
 T53  CBB  C  CH2    0  -0.313   -8.7121   0.4878   1.1996
 T53  NBQ  N  NT     0  -0.415   -9.5558  -0.3780   0.4098
 T53  CAY  C  CH2    0  -0.292  -10.9683  -0.1479   0.6596
 T53  CAW  C  CH2    0  -0.322  -11.8056  -1.1449  -0.1338
 T53  NBP  N  NT     0  -0.403  -11.5386  -1.1272  -1.5617
 T53  CAA  C  CH3    0  -0.527  -12.1207   0.0102  -2.2447
 T53  CAX  C  CH2    0  -0.320  -10.1120  -1.2751  -1.7898
 T53  CAZ  C  CH2    0  -0.291   -9.2592  -0.2821  -1.0095
 T53  H1   H  HCR6   0   0.302    8.6314  -1.2415  -0.3380
 T53  H2   H  HCR6   0   0.307    6.1645  -3.9047  -2.6439
 T53  H3   H  HCR6   0   0.288    4.4807  -2.1263  -2.8732
 T53  H4   H  HCR6   0   0.268    4.8380   0.0648  -1.8575
 T53  H5   H  HNH1   0   0.420    5.0607   1.0972  -0.0619
 T53  H6   H  HCR6   0   0.283    7.9373   3.3336   0.7285
 T53  H7   H  HCR6   0   0.257    7.5509   5.5831   1.6198
 T53  H8   H  HCR6   0   0.260    5.2376   6.4086   1.9679
 T53  H9   H  HCR6   0   0.288    3.3239   4.9720   1.4235
 T53  H10  H  HCH2   0   0.251    1.8730   3.1414   1.4144
 T53  H11  H  HCH2   0   0.249    2.1076   3.7658  -0.2275
 T53  H12  H  HCR6   0   0.255    0.6159   1.1639   1.7657
 T53  H13  H  HCR6   0   0.258    2.0738   2.0323  -2.1624
 T53  H14  H  HCR6   0   0.261    0.8514   0.0791  -3.0424
 T53  H15  H  HCR6   0   0.259   -0.4850  -1.3350  -1.5251
 T53  H16  H  HCH2   0   0.259   -0.7453  -2.0811   0.8803
 T53  H17  H  HCH2   0   0.256   -0.5068  -0.9177   2.1741
 T53  H18  H  HNH1   0   0.410   -2.4822   0.1856   0.5343
 T53  H19  H  HCR6   0   0.255   -5.4787  -2.8374   1.5912
 T53  H20  H  HCR6   0   0.251   -7.8009  -2.0617   1.3847
 T53  H21  H  HCR6   0   0.257   -4.1238   1.2250   1.3052
 T53  H22  H  HCR6   0   0.255   -6.4309   1.9772   1.1220
 T53  H23  H  HCH2   0   0.256   -9.1033   0.5022   2.2224
 T53  H24  H  HCH2   0   0.213   -8.7387   1.5339   0.8511
 T53  H26  H  HCH2   0   0.238  -11.1669  -0.2838   1.7258
 T53  H27  H  HCH2   0   0.193  -11.2662   0.8855   0.4112
 T53  H28  H  HCH2   0   0.227  -11.5904  -2.1509   0.2422
 T53  H29  H  HCH2   0   0.235  -12.8676  -0.9552   0.0379
 T53  H31  H  HCH3   0   0.199  -11.7491   0.9927  -1.9246
 T53  H32  H  HCH3   0   0.231  -11.9345  -0.0744  -3.3168
 T53  H33  H  HCH3   0   0.231  -13.2022   0.0080  -2.0978
 T53  H34  H  HCH2   0   0.227   -9.8201  -2.2872  -1.4897
 T53  H35  H  HCH2   0   0.235   -9.9047  -1.1839  -2.8585
 T53  H36  H  HCH2   0   0.196   -9.4184   0.7454  -1.3822
 T53  H37  H  HCH2   0   0.240   -8.2050  -0.5152  -1.1763

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
 T53  CAA  NBP  single    1.449  0.020  1.449
 T53  CAG  CAF  aromatic  1.382  0.020  1.382
 T53  CAG  CAS  aromatic  1.392  0.020  1.392
 T53  CAF  CAP  aromatic  1.392  0.020  1.392
 T53  CAS  CBO  aromatic  1.384  0.020  1.384
 T53  NBP  CAW  single    1.453  0.020  1.453
 T53  NBP  CAX  single    1.452  0.020  1.452
 T53  CAW  CAY  single    1.525  0.020  1.525
 T53  CAX  CAZ  single    1.524  0.020  1.524
 T53  CAP  CBN  aromatic  1.389  0.020  1.389
 T53  CBO  CBN  aromatic  1.410  0.020  1.410
 T53  CBO  OBE  single    1.349  0.020  1.349
 T53  CBN  NBD  single    1.399  0.020  1.399
 T53  CAY  NBQ  single    1.453  0.020  1.453
 T53  CBA  OBE  single    1.423  0.020  1.423
 T53  CBA  CBJ  single    1.499  0.020  1.499
 T53  CBB  NBQ  single    1.444  0.020  1.444
 T53  CBB  CBI  single    1.507  0.020  1.507
 T53  CAZ  NBQ  single    1.453  0.020  1.453
 T53  CAN  CBI  aromatic  1.390  0.020  1.390
 T53  CAN  CAQ  aromatic  1.388  0.020  1.388
 T53  NBD  CBG  single    1.350  0.020  1.350
 T53  CBI  CAO  aromatic  1.394  0.020  1.394
 T53  OAC  CBG  double    1.218  0.020  1.218
 T53  CBJ  CAT  aromatic  1.390  0.020  1.390
 T53  CBJ  CAK  aromatic  1.392  0.020  1.392
 T53  CBG  CBL  single    1.499  0.020  1.499
 T53  CAQ  CBK  aromatic  1.392  0.020  1.392
 T53  CAT  CBH  aromatic  1.391  0.020  1.391
 T53  CAO  CAR  aromatic  1.383  0.020  1.383
 T53  CAK  CAH  aromatic  1.387  0.020  1.387
 T53  CBK  CAR  aromatic  1.394  0.020  1.394
 T53  CBK  CBF  single    1.494  0.020  1.494
 T53  CBL  CAU  aromatic  1.389  0.020  1.389
 T53  CBL  CAL  aromatic  1.393  0.020  1.393
 T53  NBC  CBF  single    1.342  0.020  1.342
 T53  NBC  CAV  single    1.451  0.020  1.451
 T53  CBH  CAJ  aromatic  1.391  0.020  1.391
 T53  CBH  CAV  single    1.503  0.020  1.503
 T53  CAH  CAJ  aromatic  1.388  0.020  1.388
 T53  CAU  CBM  aromatic  1.384  0.020  1.384
 T53  CBF  OAB  double    1.225  0.020  1.225
 T53  OAE  NBR  single    1.207  0.020  1.207
 T53  CAL  CAI  aromatic  1.387  0.020  1.387
 T53  CBM  NBR  single    1.458  0.020  1.458
 T53  CBM  CAM  aromatic  1.388  0.020  1.388
 T53  NBR  OAD  double    1.207  0.020  1.207
 T53  CAI  CAM  aromatic  1.384  0.020  1.384
 T53  CAU  H1   single    0.930  0.020  1.080
 T53  CAM  H2   single    0.930  0.020  1.080
 T53  CAI  H3   single    0.930  0.020  1.080
 T53  CAL  H4   single    0.930  0.020  1.080
 T53  NBD  H5   single    0.860  0.020  1.020
 T53  CAP  H6   single    0.930  0.020  1.080
 T53  CAF  H7   single    0.930  0.020  1.080
 T53  CAG  H8   single    0.930  0.020  1.080
 T53  CAS  H9   single    0.930  0.020  1.080
 T53  CBA  H10  single    0.970  0.020  1.090
 T53  CBA  H11  single    0.970  0.020  1.090
 T53  CAT  H12  single    0.930  0.020  1.080
 T53  CAK  H13  single    0.930  0.020  1.080
 T53  CAH  H14  single    0.930  0.020  1.080
 T53  CAJ  H15  single    0.930  0.020  1.080
 T53  CAV  H16  single    0.970  0.020  1.090
 T53  CAV  H17  single    0.970  0.020  1.090
 T53  NBC  H18  single    0.860  0.020  1.020
 T53  CAR  H19  single    0.930  0.020  1.080
 T53  CAO  H20  single    0.930  0.020  1.080
 T53  CAQ  H21  single    0.930  0.020  1.080
 T53  CAN  H22  single    0.930  0.020  1.080
 T53  CBB  H23  single    0.970  0.020  1.090
 T53  CBB  H24  single    0.970  0.020  1.090
 T53  CAY  H26  single    0.970  0.020  1.090
 T53  CAY  H27  single    0.970  0.020  1.090
 T53  CAW  H28  single    0.970  0.020  1.090
 T53  CAW  H29  single    0.970  0.020  1.090
 T53  CAA  H31  single    0.970  0.020  1.090
 T53  CAA  H32  single    0.970  0.020  1.090
 T53  CAA  H33  single    0.970  0.020  1.090
 T53  CAX  H34  single    0.970  0.020  1.090
 T53  CAX  H35  single    0.970  0.020  1.090
 T53  CAZ  H36  single    0.970  0.020  1.090
 T53  CAZ  H37  single    0.970  0.020  1.090

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
 T53  CBM  NBR  OAE  118.04  3.000
 T53  CBM  NBR  OAD  117.85  3.000
 T53  OAE  NBR  OAD  124.10  3.000
 T53  CAM  CBM  CAU  122.11  3.000
 T53  CAM  CBM  NBR  119.01  3.000
 T53  CAU  CBM  NBR  118.88  3.000
 T53  H1   CAU  CBL  119.84  3.000
 T53  H1   CAU  CBM  121.15  3.000
 T53  CBL  CAU  CBM  119.01  3.000
 T53  H2   CAM  CAI  120.13  3.000
 T53  H2   CAM  CBM  121.43  3.000
 T53  CAI  CAM  CBM  118.44  3.000
 T53  H3   CAI  CAL  120.01  3.000
 T53  H3   CAI  CAM  119.60  3.000
 T53  CAL  CAI  CAM  120.39  3.000
 T53  H4   CAL  CBL  121.09  3.000
 T53  H4   CAL  CAI  118.33  3.000
 T53  CBL  CAL  CAI  120.55  3.000
 T53  CBG  CBL  CAL  123.04  3.000
 T53  CAL  CBL  CAU  119.49  3.000
 T53  CBG  CBL  CAU  117.43  3.000
 T53  NBD  CBG  OAC  124.86  3.000
 T53  OAC  CBG  CBL  120.79  3.000
 T53  NBD  CBG  CBL  114.34  3.000
 T53  H5   NBD  CBN  113.70  3.000
 T53  H5   NBD  CBG  116.97  3.000
 T53  CBN  NBD  CBG  129.32  3.000
 T53  CBO  CBN  CAP  119.13  3.000
 T53  CBO  CBN  NBD  115.41  3.000
 T53  CAP  CBN  NBD  125.46  3.000
 T53  H6   CAP  CAF  119.61  3.000
 T53  H6   CAP  CBN  120.29  3.000
 T53  CAF  CAP  CBN  120.10  3.000
 T53  H7   CAF  CAG  120.41  3.000
 T53  H7   CAF  CAP  119.11  3.000
 T53  CAG  CAF  CAP  120.48  3.000
 T53  H8   CAG  CAS  119.30  3.000
 T53  H8   CAG  CAF  120.61  3.000
 T53  CAS  CAG  CAF  120.09  3.000
 T53  H9   CAS  CBO  120.68  3.000
 T53  H9   CAS  CAG  119.51  3.000
 T53  CBO  CAS  CAG  119.82  3.000
 T53  OBE  CBO  CAS  124.97  3.000
 T53  OBE  CBO  CBN  114.65  3.000
 T53  CAS  CBO  CBN  120.38  3.000
 T53  CBA  OBE  CBO  119.98  3.000
 T53  H11  CBA  H10  108.11  3.000
 T53  H11  CBA  CBJ  111.13  3.000
 T53  H10  CBA  CBJ  110.80  3.000
 T53  H11  CBA  OBE  109.88  3.000
 T53  H10  CBA  OBE  110.58  3.000
 T53  CBJ  CBA  OBE  106.35  3.000
 T53  CAK  CBJ  CAT  119.23  3.000
 T53  CAK  CBJ  CBA  120.12  3.000
 T53  CAT  CBJ  CBA  120.58  3.000
 T53  H12  CAT  CBH  119.43  3.000
 T53  H12  CAT  CBJ  119.48  3.000
 T53  CBH  CAT  CBJ  121.09  3.000
 T53  H13  CAK  CAH  119.82  3.000
 T53  H13  CAK  CBJ  119.98  3.000
 T53  CAH  CAK  CBJ  120.20  3.000
 T53  H14  CAH  CAJ  119.93  3.000
 T53  H14  CAH  CAK  119.99  3.000
 T53  CAJ  CAH  CAK  120.08  3.000
 T53  H15  CAJ  CBH  119.72  3.000
 T53  H15  CAJ  CAH  119.85  3.000
 T53  CBH  CAJ  CAH  120.42  3.000
 T53  CAV  CBH  CAJ  120.39  3.000
 T53  CAV  CBH  CAT  120.63  3.000
 T53  CAJ  CBH  CAT  118.98  3.000
 T53  H17  CAV  H16  106.98  3.000
 T53  H17  CAV  NBC  110.30  3.000
 T53  H16  CAV  NBC  109.35  3.000
 T53  H17  CAV  CBH  110.14  3.000
 T53  H16  CAV  CBH  109.98  3.000
 T53  NBC  CAV  CBH  110.05  3.000
 T53  H18  NBC  CBF  119.99  3.000
 T53  H18  NBC  CAV  117.88  3.000
 T53  CBF  NBC  CAV  122.10  3.000
 T53  CBK  CBF  OAB  121.23  3.000
 T53  OAB  CBF  NBC  122.22  3.000
 T53  CBK  CBF  NBC  116.54  3.000
 T53  CAQ  CBK  CAR  118.68  3.000
 T53  CAR  CBK  CBF  118.30  3.000
 T53  CAQ  CBK  CBF  122.99  3.000
 T53  H19  CAR  CAO  119.55  3.000
 T53  H19  CAR  CBK  119.79  3.000
 T53  CAO  CAR  CBK  120.65  3.000
 T53  H20  CAO  CBI  119.26  3.000
 T53  H20  CAO  CAR  119.93  3.000
 T53  CBI  CAO  CAR  120.81  3.000
 T53  H21  CAQ  CAN  118.47  3.000
 T53  H21  CAQ  CBK  121.06  3.000
 T53  CAN  CAQ  CBK  120.45  3.000
 T53  H22  CAN  CBI  119.79  3.000
 T53  H22  CAN  CAQ  119.25  3.000
 T53  CBI  CAN  CAQ  120.96  3.000
 T53  CBB  CBI  CAN  120.91  3.000
 T53  CAN  CBI  CAO  118.44  3.000
 T53  CBB  CBI  CAO  120.61  3.000
 T53  H24  CBB  H23  105.91  3.000
 T53  H24  CBB  NBQ  112.44  3.000
 T53  H23  CBB  NBQ  108.06  3.000
 T53  H24  CBB  CBI  109.43  3.000
 T53  H23  CBB  CBI  108.15  3.000
 T53  NBQ  CBB  CBI  112.54  3.000
 T53  CAZ  NBQ  CAY  110.85  3.000
 T53  CAZ  NBQ  CBB  112.05  3.000
 T53  CAY  NBQ  CBB  112.27  3.000
 T53  H27  CAY  H26  106.67  3.000
 T53  H27  CAY  CAW  110.29  3.000
 T53  H26  CAY  CAW  109.05  3.000
 T53  H27  CAY  NBQ  111.84  3.000
 T53  H26  CAY  NBQ  108.95  3.000
 T53  CAW  CAY  NBQ  109.93  3.000
 T53  H29  CAW  H28  107.25  3.000
 T53  H29  CAW  NBP  109.33  3.000
 T53  H28  CAW  NBP  108.21  3.000
 T53  H29  CAW  CAY  109.79  3.000
 T53  H28  CAW  CAY  108.30  3.000
 T53  NBP  CAW  CAY  113.74  3.000
 T53  CAX  NBP  CAA  113.62  3.000
 T53  CAX  NBP  CAW  109.49  3.000
 T53  CAA  NBP  CAW  113.52  3.000
 T53  H33  CAA  H32  107.53  3.000
 T53  H33  CAA  H31  107.33  3.000
 T53  H32  CAA  H31  107.34  3.000
 T53  H33  CAA  NBP  109.45  3.000
 T53  H32  CAA  NBP  109.49  3.000
 T53  H31  CAA  NBP  115.40  3.000
 T53  H35  CAX  H34  107.14  3.000
 T53  H35  CAX  CAZ  109.90  3.000
 T53  H34  CAX  CAZ  108.22  3.000
 T53  H35  CAX  NBP  109.36  3.000
 T53  H34  CAX  NBP  108.23  3.000
 T53  CAZ  CAX  NBP  113.76  3.000
 T53  H37  CAZ  H36  106.62  3.000
 T53  H37  CAZ  CAX  108.83  3.000
 T53  H36  CAZ  CAX  110.65  3.000
 T53  H37  CAZ  NBQ  109.39  3.000
 T53  H36  CAZ  NBQ  111.20  3.000
 T53  CAX  CAZ  NBQ  110.05  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
 T53  CONST_01  CAL  CBL  CAU  CBM     0.00   0.0  0
 T53  CONST_02  CAL  CAI  CAM  CBM     0.00   0.0  0
 T53  CONST_03  CAI  CAL  CBL  CAU     0.00   0.0  0
 T53  CONST_04  CAI  CAM  CBM  CAU     0.00   0.0  0
 T53  CONST_05  CBL  CAU  CBM  CAM     0.00   0.0  0
 T53  CONST_06  CBL  CAL  CAI  CAM     0.00   0.0  0
 T53  CONST_07  CAG  CAF  CAP  CBN     0.00   0.0  0
 T53  CONST_08  CAG  CAS  CBO  CBN     0.00   0.0  0
 T53  CONST_09  CAS  CAG  CAF  CAP     0.00   0.0  0
 T53  CONST_10  CAS  CBO  CBN  CAP     0.00   0.0  0
 T53  CONST_11  CBO  CAS  CAG  CAF     0.00   0.0  0
 T53  CONST_12  CBO  CBN  CAP  CAF     0.00   0.0  0
 T53  CONST_13  CAJ  CBH  CAT  CBJ     0.00   0.0  0
 T53  CONST_14  CAJ  CAH  CAK  CBJ     0.00   0.0  0
 T53  CONST_15  CAH  CAK  CBJ  CAT     0.00   0.0  0
 T53  CONST_16  CAH  CAJ  CBH  CAT     0.00   0.0  0
 T53  CONST_17  CBH  CAT  CBJ  CAK     0.00   0.0  0
 T53  CONST_18  CBH  CAJ  CAH  CAK     0.00   0.0  0
 T53  CONST_19  CBI  CAN  CAQ  CBK     0.00   0.0  0
 T53  CONST_20  CBI  CAO  CAR  CBK     0.00   0.0  0
 T53  CONST_21  CAN  CBI  CAO  CAR     0.00   0.0  0
 T53  CONST_22  CAN  CAQ  CBK  CAR     0.00   0.0  0
 T53  CONST_23  CAQ  CAN  CBI  CAO     0.00   0.0  0
 T53  CONST_24  CAQ  CBK  CAR  CAO     0.00   0.0  0
 T53  CONST_25  CBL  CAU  CBM  NBR   180.00   0.0  0
 T53  CONST_26  CAI  CAM  CBM  NBR   180.00   0.0  0
 T53  CONST_27  CBG  CBL  CAU  CBM   180.00   0.0  0
 T53  CONST_28  CBG  CBL  CAL  CAI   180.00   0.0  0
 T53  CONST_29  CAF  CAP  CBN  NBD   180.00   0.0  0
 T53  CONST_30  CAS  CBO  CBN  NBD   180.00   0.0  0
 T53  CONST_31  OBE  CBO  CBN  CAP   180.00   0.0  0
 T53  CONST_32  OBE  CBO  CAS  CAG   180.00   0.0  0
 T53  CONST_33  CBH  CAT  CBJ  CBA   180.00   0.0  0
 T53  CONST_34  CAH  CAK  CBJ  CBA   180.00   0.0  0
 T53  CONST_35  CAV  CBH  CAT  CBJ   180.00   0.0  0
 T53  CONST_36  CAV  CBH  CAJ  CAH   180.00   0.0  0
 T53  CONST_37  CAN  CAQ  CBK  CBF   180.00   0.0  0
 T53  CONST_38  CAO  CAR  CBK  CBF   180.00   0.0  0
 T53  CONST_39  CBB  CBI  CAO  CAR   180.00   0.0  0
 T53  CONST_40  CBB  CBI  CAN  CAQ   180.00   0.0  0
 T53  CONST_41  H3   CAI  CAM  CBM   180.00   0.0  0
 T53  CONST_42  H4   CAL  CBL  CAU   180.00   0.0  0
 T53  CONST_43  H2   CAM  CBM  CAU   180.00   0.0  0
 T53  CONST_44  H1   CAU  CBM  CAM   180.00   0.0  0
 T53  CONST_45  H7   CAF  CAP  CBN   180.00   0.0  0
 T53  CONST_46  H9   CAS  CBO  CBN   180.00   0.0  0
 T53  CONST_47  H8   CAG  CAF  CAP   180.00   0.0  0
 T53  CONST_48  H6   CAP  CAF  CAG   180.00   0.0  0
 T53  CONST_49  H14  CAH  CAK  CBJ   180.00   0.0  0
 T53  CONST_50  H13  CAK  CBJ  CAT   180.00   0.0  0
 T53  CONST_51  H15  CAJ  CBH  CAT   180.00   0.0  0
 T53  CONST_52  H12  CAT  CBJ  CAK   180.00   0.0  0
 T53  CONST_53  H22  CAN  CAQ  CBK   180.00   0.0  0
 T53  CONST_54  H20  CAO  CAR  CBK   180.00   0.0  0
 T53  CONST_55  H21  CAQ  CBK  CAR   180.00   0.0  0
 T53  CONST_56  H19  CAR  CBK  CAQ   180.00   0.0  0
 T53  CONST_57  CBN  NBD  CBG  CBL   180.00   0.0  0
 T53  CONST_58  CAU  CBM  NBR  OAD   180.00   0.0  0
 T53  CONST_59  CAM  CBM  NBR  OAD     0.00   0.0  0
 T53  CONST_60  CAU  CBM  NBR  OAE     0.00   0.0  0
 T53  CONST_61  CAM  CBM  NBR  OAE   180.00   0.0  0
 T53  CONST_62  CAP  CBN  NBD  CBG     0.00   0.0  0
 T53  CONST_63  CBO  CBN  NBD  CBG   180.00   0.0  0
 T53  CONST_64  H5   NBD  CBN  CAP   180.00   0.0  0
 T53  CONST_65  CBN  NBD  CBG  OAC     0.00   0.0  0
 T53  CONST_66  CBK  CBF  NBC  CAV   180.00   0.0  0
 T53  CONST_67  H18  NBC  CBF  CBK     0.00   0.0  0
 T53  CONST_68  OAB  CBF  NBC  CAV     0.00   0.0  0
 T53  Var_01    NBP  CAW  CAY  NBQ   -55.85  30.0  1
 T53  Var_02    NBP  CAX  CAZ  NBQ    55.63  30.0  1
 T53  Var_03    CAX  NBP  CAW  CAY    52.49  30.0  1
 T53  Var_04    CAX  CAZ  NBQ  CAY   -57.25  30.0  1
 T53  Var_05    CAZ  CAX  NBP  CAW   -52.36  30.0  1
 T53  Var_06    CAZ  NBQ  CAY  CAW    57.32  30.0  1
 T53  Var_07    NBQ  CBB  CBI  CAO   -40.30  30.0  3
 T53  Var_08    CAY  NBQ  CBB  CBI   163.85  30.0  3
 T53  Var_09    NBD  CBG  CBL  CAU  -152.37  30.0  2
 T53  Var_10    CBJ  CBA  OBE  CBO   173.81  30.0  1
 T53  Var_11    CAT  CBJ  CBA  OBE   103.75  30.0  2
 T53  Var_12    NBC  CAV  CBH  CAT    98.71  30.0  2
 T53  Var_13    CAQ  CBK  CBF  NBC   -26.65  30.0  2
 T53  Var_14    H31  CAA  NBP  CAW    62.33  30.0  3
 T53  Var_15    CBF  NBC  CAV  CBH   168.22  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
 T53  plan-1  NBR  0.020
 T53  plan-1  CBM  0.020
 T53  plan-1  CAU  0.020
 T53  plan-1  CAM  0.020
 T53  plan-1  CAI  0.020
 T53  plan-1  CAL  0.020
 T53  plan-1  CBL  0.020
 T53  plan-1  CBG  0.020
 T53  plan-1  H1   0.020
 T53  plan-1  H2   0.020
 T53  plan-1  H3   0.020
 T53  plan-1  H4   0.020
 T53  plan-2  NBD  0.020
 T53  plan-2  CBN  0.020
 T53  plan-2  CAP  0.020
 T53  plan-2  CAF  0.020
 T53  plan-2  CAG  0.020
 T53  plan-2  CAS  0.020
 T53  plan-2  CBO  0.020
 T53  plan-2  OBE  0.020
 T53  plan-2  H6   0.020
 T53  plan-2  H7   0.020
 T53  plan-2  H8   0.020
 T53  plan-2  H9   0.020
 T53  plan-3  CBA  0.020
 T53  plan-3  CBJ  0.020
 T53  plan-3  CAT  0.020
 T53  plan-3  CAK  0.020
 T53  plan-3  CAH  0.020
 T53  plan-3  CAJ  0.020
 T53  plan-3  CBH  0.020
 T53  plan-3  CAV  0.020
 T53  plan-3  H12  0.020
 T53  plan-3  H13  0.020
 T53  plan-3  H14  0.020
 T53  plan-3  H15  0.020
 T53  plan-4  CBF  0.020
 T53  plan-4  CBK  0.020
 T53  plan-4  CAR  0.020
 T53  plan-4  CAO  0.020
 T53  plan-4  CAQ  0.020
 T53  plan-4  CAN  0.020
 T53  plan-4  CBI  0.020
 T53  plan-4  CBB  0.020
 T53  plan-4  H19  0.020
 T53  plan-4  H20  0.020
 T53  plan-4  H21  0.020
 T53  plan-4  H22  0.020
 T53  plan-5  CBL  0.020
 T53  plan-5  CBG  0.020
 T53  plan-5  OAC  0.020
 T53  plan-5  NBD  0.020
 T53  plan-5  CBN  0.020
 T53  plan-5  H5   0.020
 T53  plan-6  CAV  0.020
 T53  plan-6  NBC  0.020
 T53  plan-6  CBF  0.020
 T53  plan-6  OAB  0.020
 T53  plan-6  CBK  0.020
 T53  plan-6  H18  0.020
 T53  plan-7  OAD  0.020
 T53  plan-7  NBR  0.020
 T53  plan-7  OAE  0.020
 T53  plan-7  CBM  0.020

