# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:04:35 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: N-[2-({2-[({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)NCc3ccccc3COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O
#
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
 T51  T51  N-[2-({2-[({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_T51
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
 T51  OAD  O  O      0  -0.373    9.4100  -1.5986   0.6948
 T51  NBS  N  N      1   0.330    9.3083  -1.4013  -0.4922
 T51  OAE  O  O     -1  -0.372   10.0844  -1.8201  -1.3170
 T51  CBM  C  CR6    0   0.280    8.1777  -0.6087  -0.9605
 T51  CAU  C  CR16   0  -0.294    7.2992  -0.0845  -0.0296
 T51  CAT  C  CR16   0  -0.263    8.0200  -0.3988  -2.3233
 T51  CAP  C  CR16   0  -0.234    6.9417   0.3539  -2.7535
 T51  CBI  C  CR16   0  -0.272    6.0387   0.8752  -1.8381
 T51  CBP  C  CR6    0  -0.042    6.2098   0.6540  -0.4738
 T51  CBG  C  C      0   0.542    5.2890   1.2161   0.5630
 T51  OAC  O  O      0  -0.454    5.6815   1.4555   1.6900
 T51  NBD  N  NH1    0  -0.749    4.0163   1.4236   0.1550
 T51  CBN  C  CR6    0   0.239    3.0078   1.9327   0.9969
 T51  CAO  C  CR16   0  -0.273    3.1305   3.1767   1.5942
 T51  CAI  C  CR16   0  -0.283    2.1267   3.6645   2.4199
 T51  CAJ  C  CR16   0  -0.248    0.9889   2.9036   2.6321
 T51  CAQ  C  CR16   0  -0.382    0.8455   1.6578   2.0333
 T51  CBO  C  CR6    0   0.373    1.8601   1.1590   1.2216
 T51  OBE  O  O2     0  -0.475    1.8364  -0.0414   0.6126
 T51  CBA  C  CH2    0  -0.223    0.6796  -0.8376   0.7509
 T51  CBL  C  CR6    0   0.023    0.8577  -2.1272   0.0003
 T51  CAL  C  CR16   0  -0.297    1.7974  -2.2450  -1.0182
 T51  CAH  C  CR16   0  -0.250    1.9386  -3.4315  -1.7260
 T51  CAG  C  CR16   0  -0.251    1.1353  -4.5185  -1.4234
 T51  CAK  C  CR16   0  -0.303    0.1924  -4.4056  -0.4114
 T51  CBK  C  CR6    0   0.111    0.0414  -3.2249   0.3077
 T51  CAZ  C  CH2    0  -0.410   -1.0039  -3.1652   1.3957
 T51  NBC  N  NH1    0  -0.645   -2.0919  -2.2702   1.0601
 T51  CBF  C  C      0   0.543   -2.4744  -1.2173   1.8061
 T51  OAB  O  O      0  -0.488   -1.9483  -0.9316   2.8751
 T51  CBJ  C  CR6    0  -0.042   -3.5900  -0.3907   1.2539
 T51  CAS  C  CR16   0  -0.251   -4.2892   0.4346   2.1291
 T51  CAN  C  CR16   0  -0.301   -5.3374   1.2191   1.6721
 T51  CAR  C  CR16   0  -0.287   -3.9480  -0.3912  -0.0954
 T51  CAM  C  CR16   0  -0.262   -4.9925   0.3960  -0.5468
 T51  CBH  C  CR6    0   0.096   -5.7033   1.2114   0.3313
 T51  CBB  C  CH2    0  -0.326   -6.8283   2.0709  -0.1823
 T51  NBR  N  NT     0  -0.412   -7.7526   1.3109  -0.9943
 T51  CAX  C  CH2    0  -0.290   -8.5315   0.3772  -0.1998
 T51  CAV  C  CH2    0  -0.319   -9.4134  -0.4708  -1.1082
 T51  NBQ  N  NT     0  -0.403  -10.2817   0.3083  -1.9729
 T51  CAA  C  CH3    0  -0.526  -11.4405   0.8575  -1.3001
 T51  CAW  C  CH2    0  -0.321   -9.5002   1.2999  -2.6905
 T51  CAY  C  CH2    0  -0.293   -8.6220   2.1613  -1.7889
 T51  H1   H  HCR6   0   0.302    7.4464  -0.2465   1.0285
 T51  H2   H  HCR6   0   0.307    8.7186  -0.8055  -3.0396
 T51  H3   H  HCR6   0   0.289    6.8062   0.5400  -3.8094
 T51  H4   H  HCR6   0   0.286    5.2175   1.4772  -2.2055
 T51  H5   H  HNH1   0   0.412    3.7227   1.0350  -0.7279
 T51  H6   H  HCR6   0   0.269    4.0114   3.7742   1.4008
 T51  H7   H  HCR6   0   0.259    2.2341   4.6354   2.8836
 T51  H8   H  HCR6   0   0.264    0.1954   3.2750   3.2670
 T51  H9   H  HCR6   0   0.281   -0.0523   1.0858   2.2277
 T51  H10  H  HCH2   0   0.246    0.4905  -1.0377   1.8102
 T51  H11  H  HCH2   0   0.244   -0.1923  -0.2975   0.3609
 T51  H12  H  HCR6   0   0.246    2.4355  -1.4092  -1.2697
 T51  H13  H  HCR6   0   0.259    2.6777  -3.4993  -2.5136
 T51  H14  H  HCR6   0   0.257    1.2378  -5.4472  -1.9692
 T51  H15  H  HCR6   0   0.256   -0.4396  -5.2523  -0.1700
 T51  H16  H  HCH2   0   0.280   -1.4026  -4.1675   1.5636
 T51  H17  H  HCH2   0   0.278   -0.5741  -2.8389   2.3424
 T51  H18  H  HNH1   0   0.407   -2.6346  -2.5194   0.2495
 T51  H19  H  HCR6   0   0.258   -4.0232   0.4551   3.1772
 T51  H20  H  HCR6   0   0.256   -5.8804   1.8429   2.3720
 T51  H21  H  HCR6   0   0.253   -3.4062  -0.9869  -0.8196
 T51  H22  H  HCR6   0   0.253   -5.2647   0.3760  -1.5941
 T51  H23  H  HCH2   0   0.215   -7.3254   2.5742   0.6640
 T51  H24  H  HCH2   0   0.254   -6.4048   2.8662  -0.8037
 T51  H26  H  HCH2   0   0.241   -7.8562  -0.2803   0.3526
 T51  H27  H  HCH2   0   0.194   -9.1438   0.9062   0.5525
 T51  H28  H  HCH2   0   0.227   -8.7628  -1.0867  -1.7383
 T51  H29  H  HCH2   0   0.235  -10.0187  -1.1530  -0.5073
 T51  H31  H  HCH3   0   0.198  -11.2275   1.5906  -0.5107
 T51  H32  H  HCH3   0   0.231  -12.0856   1.3481  -2.0311
 T51  H33  H  HCH3   0   0.231  -12.0154   0.0489  -0.8455
 T51  H34  H  HCH2   0   0.227   -8.8514   0.7778  -3.4021
 T51  H35  H  HCH2   0   0.236  -10.1709   1.9366  -3.2715
 T51  H36  H  HCH2   0   0.193   -9.2449   2.8163  -1.1555
 T51  H37  H  HCH2   0   0.237   -8.0070   2.8168  -2.4109

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
 T51  OAE  NBS  single    1.207  0.020  1.207
 T51  CAT  CAP  aromatic  1.384  0.020  1.384
 T51  CAT  CBM  aromatic  1.388  0.020  1.388
 T51  CAP  CBI  aromatic  1.387  0.020  1.387
 T51  NBS  CBM  single    1.458  0.020  1.458
 T51  NBS  OAD  double    1.208  0.020  1.208
 T51  CBM  CAU  aromatic  1.383  0.020  1.383
 T51  CBI  CBP  aromatic  1.393  0.020  1.393
 T51  CAG  CAH  aromatic  1.385  0.020  1.385
 T51  CAG  CAK  aromatic  1.388  0.020  1.388
 T51  CAH  CAL  aromatic  1.389  0.020  1.389
 T51  CAU  CBP  aromatic  1.389  0.020  1.389
 T51  CBP  CBG  single    1.496  0.020  1.496
 T51  CAK  CBK  aromatic  1.391  0.020  1.391
 T51  CBB  CBH  single    1.506  0.020  1.506
 T51  CBB  NBR  single    1.446  0.020  1.446
 T51  CBH  CAM  aromatic  1.393  0.020  1.393
 T51  CBH  CAN  aromatic  1.390  0.020  1.390
 T51  CAL  CBL  aromatic  1.391  0.020  1.391
 T51  CAM  CAR  aromatic  1.384  0.020  1.384
 T51  CAX  NBR  single    1.453  0.020  1.453
 T51  CAX  CAV  single    1.524  0.020  1.524
 T51  CAN  CAS  aromatic  1.387  0.020  1.387
 T51  CAR  CBJ  aromatic  1.396  0.020  1.396
 T51  CBK  CBL  aromatic  1.402  0.020  1.402
 T51  CBK  CAZ  single    1.510  0.020  1.510
 T51  CBG  OAC  double    1.217  0.020  1.217
 T51  CBG  NBD  single    1.352  0.020  1.352
 T51  NBR  CAY  single    1.453  0.020  1.453
 T51  CAS  CBJ  aromatic  1.391  0.020  1.391
 T51  CBJ  CBF  single    1.494  0.020  1.494
 T51  NBC  CBF  single    1.346  0.020  1.346
 T51  NBC  CAZ  single    1.448  0.020  1.448
 T51  CBL  CBA  single    1.503  0.020  1.503
 T51  NBD  CBN  single    1.409  0.020  1.409
 T51  CBF  OAB  double    1.225  0.020  1.225
 T51  CAV  NBQ  single    1.452  0.020  1.452
 T51  CAY  CAW  single    1.525  0.020  1.525
 T51  CAA  NBQ  single    1.448  0.020  1.448
 T51  OBE  CBA  single    1.411  0.020  1.411
 T51  OBE  CBO  single    1.346  0.020  1.346
 T51  NBQ  CAW  single    1.452  0.020  1.452
 T51  CBN  CBO  aromatic  1.402  0.020  1.402
 T51  CBN  CAO  aromatic  1.385  0.020  1.385
 T51  CBO  CAQ  aromatic  1.392  0.020  1.392
 T51  CAO  CAI  aromatic  1.388  0.020  1.388
 T51  CAQ  CAJ  aromatic  1.390  0.020  1.390
 T51  CAI  CAJ  aromatic  1.385  0.020  1.385
 T51  CAU  H1   single    0.930  0.020  1.080
 T51  CAT  H2   single    0.930  0.020  1.080
 T51  CAP  H3   single    0.930  0.020  1.080
 T51  CBI  H4   single    0.930  0.020  1.080
 T51  NBD  H5   single    0.860  0.020  1.020
 T51  CAO  H6   single    0.930  0.020  1.080
 T51  CAI  H7   single    0.930  0.020  1.080
 T51  CAJ  H8   single    0.930  0.020  1.080
 T51  CAQ  H9   single    0.930  0.020  1.080
 T51  CBA  H10  single    0.970  0.020  1.090
 T51  CBA  H11  single    0.970  0.020  1.090
 T51  CAL  H12  single    0.930  0.020  1.080
 T51  CAH  H13  single    0.930  0.020  1.080
 T51  CAG  H14  single    0.930  0.020  1.080
 T51  CAK  H15  single    0.930  0.020  1.080
 T51  CAZ  H16  single    0.970  0.020  1.090
 T51  CAZ  H17  single    0.970  0.020  1.090
 T51  NBC  H18  single    0.860  0.020  1.020
 T51  CAS  H19  single    0.930  0.020  1.080
 T51  CAN  H20  single    0.930  0.020  1.080
 T51  CAR  H21  single    0.930  0.020  1.080
 T51  CAM  H22  single    0.930  0.020  1.080
 T51  CBB  H23  single    0.970  0.020  1.090
 T51  CBB  H24  single    0.970  0.020  1.090
 T51  CAX  H26  single    0.970  0.020  1.090
 T51  CAX  H27  single    0.970  0.020  1.090
 T51  CAV  H28  single    0.970  0.020  1.090
 T51  CAV  H29  single    0.970  0.020  1.090
 T51  CAA  H31  single    0.970  0.020  1.090
 T51  CAA  H32  single    0.970  0.020  1.090
 T51  CAA  H33  single    0.970  0.020  1.090
 T51  CAW  H34  single    0.970  0.020  1.090
 T51  CAW  H35  single    0.970  0.020  1.090
 T51  CAY  H36  single    0.970  0.020  1.090
 T51  CAY  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
 T51  CBM  NBS  OAE  117.87  3.000
 T51  CBM  NBS  OAD  118.03  3.000
 T51  OAE  NBS  OAD  124.10  3.000
 T51  CAT  CBM  CAU  122.10  3.000
 T51  CAU  CBM  NBS  118.84  3.000
 T51  CAT  CBM  NBS  119.07  3.000
 T51  H1   CAU  CBP  119.98  3.000
 T51  H1   CAU  CBM  121.04  3.000
 T51  CBP  CAU  CBM  118.97  3.000
 T51  H2   CAT  CAP  120.18  3.000
 T51  H2   CAT  CBM  121.38  3.000
 T51  CAP  CAT  CBM  118.44  3.000
 T51  H3   CAP  CBI  119.89  3.000
 T51  H3   CAP  CAT  119.69  3.000
 T51  CBI  CAP  CAT  120.43  3.000
 T51  H4   CBI  CBP  120.93  3.000
 T51  H4   CBI  CAP  118.60  3.000
 T51  CBP  CBI  CAP  120.44  3.000
 T51  CBG  CBP  CBI  122.93  3.000
 T51  CBG  CBP  CAU  117.44  3.000
 T51  CBI  CBP  CAU  119.61  3.000
 T51  NBD  CBG  OAC  123.55  3.000
 T51  NBD  CBG  CBP  115.32  3.000
 T51  OAC  CBG  CBP  121.13  3.000
 T51  H5   NBD  CBN  117.00  3.000
 T51  H5   NBD  CBG  118.62  3.000
 T51  CBN  NBD  CBG  123.28  3.000
 T51  CBO  CBN  CAO  119.92  3.000
 T51  CAO  CBN  NBD  121.24  3.000
 T51  CBO  CBN  NBD  118.84  3.000
 T51  H6   CAO  CAI  120.06  3.000
 T51  H6   CAO  CBN  119.41  3.000
 T51  CAI  CAO  CBN  120.52  3.000
 T51  H7   CAI  CAJ  120.61  3.000
 T51  H7   CAI  CAO  119.92  3.000
 T51  CAJ  CAI  CAO  119.48  3.000
 T51  H8   CAJ  CAQ  119.00  3.000
 T51  H8   CAJ  CAI  120.25  3.000
 T51  CAQ  CAJ  CAI  120.75  3.000
 T51  H9   CAQ  CBO  121.34  3.000
 T51  H9   CAQ  CAJ  118.82  3.000
 T51  CBO  CAQ  CAJ  119.82  3.000
 T51  OBE  CBO  CAQ  124.79  3.000
 T51  CAQ  CBO  CBN  119.50  3.000
 T51  OBE  CBO  CBN  115.71  3.000
 T51  CBA  OBE  CBO  118.24  3.000
 T51  H11  CBA  H10  107.26  3.000
 T51  H11  CBA  CBL  109.82  3.000
 T51  H10  CBA  CBL  110.30  3.000
 T51  H11  CBA  OBE  109.81  3.000
 T51  H10  CBA  OBE  109.85  3.000
 T51  CBL  CBA  OBE  109.76  3.000
 T51  CBK  CBL  CAL  119.19  3.000
 T51  CBK  CBL  CBA  119.56  3.000
 T51  CAL  CBL  CBA  121.23  3.000
 T51  H12  CAL  CAH  118.80  3.000
 T51  H12  CAL  CBL  120.24  3.000
 T51  CAH  CAL  CBL  120.95  3.000
 T51  H13  CAH  CAG  120.39  3.000
 T51  H13  CAH  CAL  119.60  3.000
 T51  CAG  CAH  CAL  120.01  3.000
 T51  H14  CAG  CAK  120.13  3.000
 T51  H14  CAG  CAH  120.56  3.000
 T51  CAK  CAG  CAH  119.31  3.000
 T51  H15  CAK  CBK  119.00  3.000
 T51  H15  CAK  CAG  119.67  3.000
 T51  CBK  CAK  CAG  121.32  3.000
 T51  CAZ  CBK  CAK  118.77  3.000
 T51  CAZ  CBK  CBL  122.01  3.000
 T51  CAK  CBK  CBL  119.22  3.000
 T51  H17  CAZ  H16  106.58  3.000
 T51  H17  CAZ  NBC  108.21  3.000
 T51  H16  CAZ  NBC  109.19  3.000
 T51  H17  CAZ  CBK  111.40  3.000
 T51  H16  CAZ  CBK  109.11  3.000
 T51  NBC  CAZ  CBK  112.18  3.000
 T51  H18  NBC  CBF  119.12  3.000
 T51  H18  NBC  CAZ  116.02  3.000
 T51  CBF  NBC  CAZ  124.65  3.000
 T51  CBJ  CBF  OAB  120.94  3.000
 T51  OAB  CBF  NBC  122.95  3.000
 T51  CBJ  CBF  NBC  116.11  3.000
 T51  CAR  CBJ  CAS  118.64  3.000
 T51  CAS  CBJ  CBF  118.09  3.000
 T51  CAR  CBJ  CBF  123.26  3.000
 T51  H19  CAS  CAN  119.64  3.000
 T51  H19  CAS  CBJ  119.82  3.000
 T51  CAN  CAS  CBJ  120.54  3.000
 T51  H20  CAN  CBH  119.63  3.000
 T51  H20  CAN  CAS  119.45  3.000
 T51  CBH  CAN  CAS  120.91  3.000
 T51  H21  CAR  CAM  118.19  3.000
 T51  H21  CAR  CBJ  121.21  3.000
 T51  CAM  CAR  CBJ  120.58  3.000
 T51  H22  CAM  CBH  119.50  3.000
 T51  H22  CAM  CAR  119.67  3.000
 T51  CBH  CAM  CAR  120.83  3.000
 T51  CBB  CBH  CAM  120.01  3.000
 T51  CAM  CBH  CAN  118.49  3.000
 T51  CBB  CBH  CAN  121.50  3.000
 T51  H24  CBB  H23  106.16  3.000
 T51  H24  CBB  NBR  108.08  3.000
 T51  H23  CBB  NBR  112.49  3.000
 T51  H24  CBB  CBH  108.62  3.000
 T51  H23  CBB  CBH  109.60  3.000
 T51  NBR  CBB  CBH  111.66  3.000
 T51  CAY  NBR  CAX  110.76  3.000
 T51  CAY  NBR  CBB  112.46  3.000
 T51  CAX  NBR  CBB  111.93  3.000
 T51  H27  CAX  H26  106.65  3.000
 T51  H27  CAX  CAV  110.59  3.000
 T51  H26  CAX  CAV  108.92  3.000
 T51  H27  CAX  NBR  111.21  3.000
 T51  H26  CAX  NBR  109.39  3.000
 T51  CAV  CAX  NBR  110.00  3.000
 T51  H29  CAV  H28  107.12  3.000
 T51  H29  CAV  NBQ  109.35  3.000
 T51  H28  CAV  NBQ  108.32  3.000
 T51  H29  CAV  CAX  109.90  3.000
 T51  H28  CAV  CAX  108.19  3.000
 T51  NBQ  CAV  CAX  113.73  3.000
 T51  CAW  NBQ  CAA  113.66  3.000
 T51  CAW  NBQ  CAV  109.80  3.000
 T51  CAA  NBQ  CAV  113.91  3.000
 T51  H33  CAA  H32  107.49  3.000
 T51  H33  CAA  H31  107.30  3.000
 T51  H32  CAA  H31  107.22  3.000
 T51  H33  CAA  NBQ  109.52  3.000
 T51  H32  CAA  NBQ  109.40  3.000
 T51  H31  CAA  NBQ  115.59  3.000
 T51  H35  CAW  H34  107.22  3.000
 T51  H35  CAW  CAY  109.80  3.000
 T51  H34  CAW  CAY  108.19  3.000
 T51  H35  CAW  NBQ  109.29  3.000
 T51  H34  CAW  NBQ  108.33  3.000
 T51  CAY  CAW  NBQ  113.79  3.000
 T51  H37  CAY  H36  106.75  3.000
 T51  H37  CAY  CAW  109.04  3.000
 T51  H36  CAY  CAW  110.45  3.000
 T51  H37  CAY  NBR  109.00  3.000
 T51  H36  CAY  NBR  111.79  3.000
 T51  CAW  CAY  NBR  109.72  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
 T51  CONST_01  CBI  CAP  CAT  CBM     0.00   0.0  0
 T51  CONST_02  CBI  CBP  CAU  CBM     0.00   0.0  0
 T51  CONST_03  CAP  CAT  CBM  CAU     0.00   0.0  0
 T51  CONST_04  CAP  CBI  CBP  CAU     0.00   0.0  0
 T51  CONST_05  CBP  CBI  CAP  CAT     0.00   0.0  0
 T51  CONST_06  CBP  CAU  CBM  CAT     0.00   0.0  0
 T51  CONST_07  CAJ  CAQ  CBO  CBN     0.00   0.0  0
 T51  CONST_08  CAJ  CAI  CAO  CBN     0.00   0.0  0
 T51  CONST_09  CAQ  CBO  CBN  CAO     0.00   0.0  0
 T51  CONST_10  CAQ  CAJ  CAI  CAO     0.00   0.0  0
 T51  CONST_11  CBO  CBN  CAO  CAI     0.00   0.0  0
 T51  CONST_12  CBO  CAQ  CAJ  CAI     0.00   0.0  0
 T51  CONST_13  CAG  CAH  CAL  CBL     0.00   0.0  0
 T51  CONST_14  CAG  CAK  CBK  CBL     0.00   0.0  0
 T51  CONST_15  CAK  CAG  CAH  CAL     0.00   0.0  0
 T51  CONST_16  CAK  CBK  CBL  CAL     0.00   0.0  0
 T51  CONST_17  CBK  CAK  CAG  CAH     0.00   0.0  0
 T51  CONST_18  CBK  CBL  CAL  CAH     0.00   0.0  0
 T51  CONST_19  CBH  CAM  CAR  CBJ     0.00   0.0  0
 T51  CONST_20  CBH  CAN  CAS  CBJ     0.00   0.0  0
 T51  CONST_21  CAM  CBH  CAN  CAS     0.00   0.0  0
 T51  CONST_22  CAM  CAR  CBJ  CAS     0.00   0.0  0
 T51  CONST_23  CAR  CAM  CBH  CAN     0.00   0.0  0
 T51  CONST_24  CAR  CBJ  CAS  CAN     0.00   0.0  0
 T51  CONST_25  CAP  CAT  CBM  NBS   180.00   0.0  0
 T51  CONST_26  CBP  CAU  CBM  NBS   180.00   0.0  0
 T51  CONST_27  CBG  CBP  CAU  CBM   180.00   0.0  0
 T51  CONST_28  CBG  CBP  CBI  CAP   180.00   0.0  0
 T51  CONST_29  CAQ  CBO  CBN  NBD   180.00   0.0  0
 T51  CONST_30  CAI  CAO  CBN  NBD   180.00   0.0  0
 T51  CONST_31  OBE  CBO  CBN  CAO   180.00   0.0  0
 T51  CONST_32  OBE  CBO  CAQ  CAJ   180.00   0.0  0
 T51  CONST_33  CAH  CAL  CBL  CBA   180.00   0.0  0
 T51  CONST_34  CAK  CBK  CBL  CBA   180.00   0.0  0
 T51  CONST_35  CAZ  CBK  CBL  CAL   180.00   0.0  0
 T51  CONST_36  CAZ  CBK  CAK  CAG   180.00   0.0  0
 T51  CONST_37  CAM  CAR  CBJ  CBF   180.00   0.0  0
 T51  CONST_38  CAN  CAS  CBJ  CBF   180.00   0.0  0
 T51  CONST_39  CBB  CBH  CAN  CAS   180.00   0.0  0
 T51  CONST_40  CBB  CBH  CAM  CAR   180.00   0.0  0
 T51  CONST_41  H3   CAP  CAT  CBM   180.00   0.0  0
 T51  CONST_42  H2   CAT  CBM  CAU   180.00   0.0  0
 T51  CONST_43  H4   CBI  CBP  CAU   180.00   0.0  0
 T51  CONST_44  H1   CAU  CBM  CAT   180.00   0.0  0
 T51  CONST_45  H9   CAQ  CBO  CBN   180.00   0.0  0
 T51  CONST_46  H7   CAI  CAO  CBN   180.00   0.0  0
 T51  CONST_47  H8   CAJ  CAI  CAO   180.00   0.0  0
 T51  CONST_48  H6   CAO  CAI  CAJ   180.00   0.0  0
 T51  CONST_49  H13  CAH  CAL  CBL   180.00   0.0  0
 T51  CONST_50  H15  CAK  CBK  CBL   180.00   0.0  0
 T51  CONST_51  H14  CAG  CAH  CAL   180.00   0.0  0
 T51  CONST_52  H12  CAL  CAH  CAG   180.00   0.0  0
 T51  CONST_53  H22  CAM  CAR  CBJ   180.00   0.0  0
 T51  CONST_54  H20  CAN  CAS  CBJ   180.00   0.0  0
 T51  CONST_55  H21  CAR  CBJ  CAS   180.00   0.0  0
 T51  CONST_56  H19  CAS  CBJ  CAR   180.00   0.0  0
 T51  CONST_57  CBN  NBD  CBG  CBP   180.00   0.0  0
 T51  CONST_58  CAT  CBM  NBS  OAD   180.00   0.0  0
 T51  CONST_59  CAU  CBM  NBS  OAD     0.00   0.0  0
 T51  CONST_60  CAT  CBM  NBS  OAE     0.00   0.0  0
 T51  CONST_61  CAU  CBM  NBS  OAE   180.00   0.0  0
 T51  CONST_65  CBN  NBD  CBG  OAC     0.00   0.0  0
 T51  CONST_66  CBJ  CBF  NBC  CAZ   180.00   0.0  0
 T51  CONST_67  H18  NBC  CBF  CBJ     0.00   0.0  0
 T51  CONST_68  OAB  CBF  NBC  CAZ     0.00   0.0  0
 T51  Var_01    NBQ  CAV  CAX  NBR   -55.47  30.0  1
 T51  Var_02    NBQ  CAW  CAY  NBR    55.82  30.0  1
 T51  Var_03    CAW  CAY  NBR  CAX   -57.87  30.0  1
 T51  Var_04    CAW  NBQ  CAV  CAX    51.76  30.0  1
 T51  Var_05    CAY  NBR  CAX  CAV    57.82  30.0  1
 T51  Var_06    CAY  CAW  NBQ  CAV   -52.01  30.0  1
 T51  Var_07    NBR  CBB  CBH  CAN  -131.01  30.0  2
 T51  Var_08    CAX  NBR  CBB  CBH    70.30  30.0  3
 T51  Var_09    OAC  CBG  CBP  CAU    26.02  30.0  2
 T51  Var_10    CBL  CBA  OBE  CBO  -179.99  30.0  3
 T51  Var_11    CAL  CBL  CBA  OBE   -20.60  30.0  2
 T51  Var_12    NBC  CAZ  CBK  CBL    67.74  30.0  2
 T51  Var_13    CAR  CBJ  CBF  NBC   -20.23  30.0  2
 T51  Var_14    H31  CAA  NBQ  CAV    64.04  30.0  3
 T51  Var_15    CBF  NBC  CAZ  CBK  -122.78  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
 T51  plan-1  NBS  0.020
 T51  plan-1  CBM  0.020
 T51  plan-1  CAU  0.020
 T51  plan-1  CAT  0.020
 T51  plan-1  CAP  0.020
 T51  plan-1  CBI  0.020
 T51  plan-1  CBP  0.020
 T51  plan-1  CBG  0.020
 T51  plan-1  H1   0.020
 T51  plan-1  H2   0.020
 T51  plan-1  H3   0.020
 T51  plan-1  H4   0.020
 T51  plan-2  NBD  0.020
 T51  plan-2  CBN  0.020
 T51  plan-2  CAO  0.020
 T51  plan-2  CAI  0.020
 T51  plan-2  CAJ  0.020
 T51  plan-2  CAQ  0.020
 T51  plan-2  CBO  0.020
 T51  plan-2  OBE  0.020
 T51  plan-2  H6   0.020
 T51  plan-2  H7   0.020
 T51  plan-2  H8   0.020
 T51  plan-2  H9   0.020
 T51  plan-3  CBA  0.020
 T51  plan-3  CBL  0.020
 T51  plan-3  CAL  0.020
 T51  plan-3  CAH  0.020
 T51  plan-3  CAG  0.020
 T51  plan-3  CAK  0.020
 T51  plan-3  CBK  0.020
 T51  plan-3  CAZ  0.020
 T51  plan-3  H12  0.020
 T51  plan-3  H13  0.020
 T51  plan-3  H14  0.020
 T51  plan-3  H15  0.020
 T51  plan-4  CBF  0.020
 T51  plan-4  CBJ  0.020
 T51  plan-4  CAS  0.020
 T51  plan-4  CAN  0.020
 T51  plan-4  CAR  0.020
 T51  plan-4  CAM  0.020
 T51  plan-4  CBH  0.020
 T51  plan-4  CBB  0.020
 T51  plan-4  H19  0.020
 T51  plan-4  H20  0.020
 T51  plan-4  H21  0.020
 T51  plan-4  H22  0.020
 T51  plan-5  CBP  0.020
 T51  plan-5  CBG  0.020
 T51  plan-5  OAC  0.020
 T51  plan-5  NBD  0.020
 T51  plan-5  CBN  0.020
 T51  plan-5  H5   0.020
 T51  plan-6  CAZ  0.020
 T51  plan-6  NBC  0.020
 T51  plan-6  CBF  0.020
 T51  plan-6  OAB  0.020
 T51  plan-6  CBJ  0.020
 T51  plan-6  H18  0.020
 T51  plan-7  OAD  0.020
 T51  plan-7  NBS  0.020
 T51  plan-7  OAE  0.020
 T51  plan-7  CBM  0.020

