# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:56:42 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: ~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)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
 748  748  ~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide  ligand  78  44  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_748
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
 748  C4   C  CR6   0   0.298   -6.4346   1.9431   0.8072
 748  C5   C  CR16  0  -0.400   -5.2910   2.7411   0.7401
 748  C6   C  CR16  0   0.014   -4.1005   2.0812   0.5141
 748  N1   N  N     0  -0.468   -4.0138   0.7667   0.3566
 748  N3   N  N     0  -0.497   -6.3603   0.6321   0.6456
 748  C2   C  CR6   0   0.613   -5.1581   0.0959   0.4239
 748  CAB  C  CH3   0  -0.520    5.1532   4.9421   0.5333
 748  CAC  C  CH3   0  -0.531    3.3355   3.4073   0.5074
 748  CAF  C  CR16  0  -0.316    9.4219   1.3827   1.9570
 748  CAG  C  CR16  0  -0.313  -10.1642   2.3452   0.9435
 748  CAH  C  CR16  0  -0.058    9.5293   0.3467   2.8724
 748  CAI  C  CR16  0  -0.060  -10.2230   3.6093   1.5123
 748  CAK  C  CR16  0  -0.150    8.6294   1.1954   0.8364
 748  CAL  C  CR16  0  -0.161   -8.9229   1.7825   0.7098
 748  CAM  C  CR16  0  -0.286    2.8175  -0.1294  -1.9331
 748  CAN  C  CR16  0  -0.284    4.1489  -2.0238  -1.3252
 748  CAO  C  CR16  0  -0.290   -3.5783  -4.4868  -0.2505
 748  CAQ  C  CR16  0  -0.330   -2.2438  -4.1625  -0.4610
 748  CAR  C  CR16  0  -0.281    1.6619  -0.8555  -1.6822
 748  CAS  C  CR16  0  -0.248    3.0002  -2.7537  -1.0807
 748  CAT  C  CR16  0  -0.062    8.1768  -1.0030   1.6391
 748  CAU  C  CR16  0  -0.095   -7.9565   3.7605   1.6196
 748  CAV  C  CR16  0  -0.451   -2.8448  -1.8438  -0.1849
 748  CAW  C  CH2   0  -0.269    5.5207   2.7116  -0.2308
 748  CAX  C  CH2   0  -0.327    5.4413   1.2402   0.1638
 748  CBF  C  C     0   0.528    0.5389  -3.0245  -0.9925
 748  CBG  C  C     0   0.529    7.1937  -0.3604  -0.5544
 748  CBH  C  CR6   0   0.124    4.0717  -0.7002  -1.7564
 748  CBI  C  CR6   0   0.023   -4.5614  -3.5431  -0.0073
 748  CBJ  C  CR6   0   0.409   -1.8786  -2.8218  -0.4296
 748  CBK  C  CR6   0  -0.051    1.7420  -2.1741  -1.2446
 748  CBL  C  CR6   0  -0.165    7.9824  -0.0224   0.6712
 748  CBM  C  CR6   0  -0.044   -7.7783   2.5032   1.0443
 748  CBO  C  CR6   0   0.338   -4.1757  -2.1871   0.0278
 748  NAZ  N  N     0  -0.399    8.9200  -0.8240   2.7212
 748  NBA  N  N     0  -0.399   -9.1428   4.3037   1.8505
 748  NBE  N  NH1   0  -0.783   -5.1812  -1.2575   0.2683
 748  NBQ  N  NT    0  -0.408    4.7674   3.5535   0.6775
 748  NBR  N  NT    0  -0.442    6.0796   0.3608  -0.8034
 748  OAD  O  O     0  -0.461    0.5948  -4.2376  -1.1026
 748  OAE  O  O     0  -0.480    7.5885  -1.2633  -1.2783
 748  H1   H  HCR6  0   0.277   -5.3171   3.8154   0.8383
 748  H2   H  HCR6  0   0.279   -3.1706   2.6348   0.4516
 748  H3   H  HCH3  0   0.250   -6.3762  -3.6323   1.1750
 748  H4   H  HCH3  0   0.251   -6.6543  -3.5668  -0.5630
 748  H5   H  HCH3  0   0.268   -6.0757  -5.0461   0.1793
 748  H6   H  HCH3  0   0.234    4.6159   5.5544   1.2586
 748  H7   H  HCH3  0   0.234    6.2205   5.0596   0.7249
 748  H8   H  HCH3  0   0.194    4.9440   5.3485  -0.4685
 748  H9   H  HCH3  0   0.195    2.9959   3.6501  -0.5124
 748  H10  H  HCH3  0   0.234    3.0091   2.3921   0.7323
 748  H11  H  HCH3  0   0.240    2.8143   4.0694   1.1992
 748  H12  H  HCR6  0   0.280    9.9492   2.3125   2.1185
 748  H13  H  HCR6  0   0.277  -11.0736   1.8184   0.6902
 748  H14  H  HCR6  0   0.272   10.1369   0.4659   3.7620
 748  H15  H  HCR6  0   0.273  -11.1811   4.0787   1.7047
 748  H16  H  HCR6  0   0.280    8.5335   1.9805   0.0980
 748  H17  H  HCR6  0   0.275   -8.8362   0.7995   0.2667
 748  H18  H  HCR6  0   0.263    2.7350   0.8951  -2.2759
 748  H19  H  HCR6  0   0.261    5.1143  -2.4941  -1.1870
 748  H20  H  HCR6  0   0.251   -3.8611  -5.5323  -0.2744
 748  H21  H  HCR6  0   0.275   -1.5258  -4.9449  -0.6365
 748  H22  H  HCR6  0   0.262    0.7066  -0.3791  -1.8642
 748  H23  H  HCR6  0   0.263    3.0813  -3.7826  -0.7566
 748  H24  H  HCR6  0   0.271    7.6980  -1.9712   1.5363
 748  H25  H  HCR6  0   0.265   -7.1001   4.3521   1.9249
 748  H26  H  HCR6  0   0.299   -2.5566  -0.8037  -0.1658
 748  H27  H  HCH2  0   0.235    6.5673   3.0236  -0.1978
 748  H28  H  HCH2  0   0.206    5.1936   2.8505  -1.2757
 748  H29  H  HCH2  0   0.275    5.8856   1.1024   1.1474
 748  H30  H  HCH2  0   0.262    4.4009   0.9194   0.2591
 748  H31  H  HCH2  0   0.290    5.9627  -0.4165  -2.7276
 748  H32  H  HCH2  0   0.279    5.0507   1.0569  -2.4752
 748  H33  H  HNH1  0   0.420   -0.4735  -1.3532  -0.4865
 748  H34  H  HNH1  0   0.419   -6.1137  -1.6308   0.3546
 748  NBD  N  NH1   0  -0.764   -0.5774  -2.3452  -0.6333
 748  CAA  C  CH3   0  -0.772   -5.9871  -3.9617   0.2079
 748  CAY  C  CH2   0  -0.417    5.3200   0.1026  -2.0193

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
 748  CAG  CAI  aromatic  1.388  0.020  1.388
 748  CAG  CAL  aromatic  1.383  0.020  1.383
 748  CAI  NBA  aromatic  1.328  0.020  1.328
 748  CAL  CBM  aromatic  1.393  0.020  1.393
 748  NBA  CAU  aromatic  1.325  0.020  1.325
 748  CBM  CAU  aromatic  1.394  0.020  1.394
 748  CBM  C4   single    1.475  0.020  1.475
 748  C5   C4   aromatic  1.396  0.020  1.396
 748  C5   C6   aromatic  1.380  0.020  1.380
 748  C4   N3   aromatic  1.323  0.020  1.323
 748  C6   N1   aromatic  1.327  0.020  1.327
 748  N3   C2   aromatic  1.335  0.020  1.335
 748  N1   C2   aromatic  1.328  0.020  1.328
 748  C2   NBE  single    1.363  0.020  1.363
 748  NBE  CBO  single    1.390  0.020  1.390
 748  CBO  CAV  aromatic  1.391  0.020  1.391
 748  CBO  CBI  aromatic  1.410  0.020  1.410
 748  CAA  CBI  single    1.501  0.020  1.501
 748  CAV  CBJ  aromatic  1.396  0.020  1.396
 748  CBI  CAO  aromatic  1.384  0.020  1.384
 748  OAD  CBF  double    1.219  0.020  1.219
 748  NAZ  CAH  aromatic  1.328  0.020  1.328
 748  NAZ  CAT  aromatic  1.325  0.020  1.325
 748  CBJ  NBD  single    1.401  0.020  1.401
 748  CBJ  CAQ  aromatic  1.390  0.020  1.390
 748  CBF  NBD  single    1.355  0.020  1.355
 748  CBF  CBK  single    1.495  0.020  1.495
 748  CAO  CAQ  aromatic  1.389  0.020  1.389
 748  CAH  CAF  aromatic  1.387  0.020  1.387
 748  CAT  CBL  aromatic  1.392  0.020  1.392
 748  CBK  CAS  aromatic  1.395  0.020  1.395
 748  CBK  CAR  aromatic  1.392  0.020  1.392
 748  CAS  CAN  aromatic  1.383  0.020  1.383
 748  CAF  CAK  aromatic  1.385  0.020  1.385
 748  CBL  CAK  aromatic  1.389  0.020  1.389
 748  CBL  CBG  single    1.496  0.020  1.496
 748  CAR  CAM  aromatic  1.388  0.020  1.388
 748  CAN  CBH  aromatic  1.394  0.020  1.394
 748  OAE  CBG  double    1.223  0.020  1.223
 748  CBG  NBR  single    1.350  0.020  1.350
 748  CAM  CBH  aromatic  1.389  0.020  1.389
 748  CBH  CAY  single    1.507  0.020  1.507
 748  CAB  NBQ  single    1.448  0.020  1.448
 748  NBQ  CAC  single    1.449  0.020  1.449
 748  NBQ  CAW  single    1.450  0.020  1.450
 748  NBR  CAY  single    1.457  0.020  1.457
 748  NBR  CAX  single    1.455  0.020  1.455
 748  CAW  CAX  single    1.525  0.020  1.525
 748  C5   H1   single    0.930  0.020  1.080
 748  C6   H2   single    0.930  0.020  1.080
 748  CAA  H3   single    0.970  0.020  1.090
 748  CAA  H4   single    0.970  0.020  1.090
 748  CAA  H5   single    0.970  0.020  1.090
 748  CAB  H6   single    0.970  0.020  1.090
 748  CAB  H7   single    0.970  0.020  1.090
 748  CAB  H8   single    0.970  0.020  1.090
 748  CAC  H9   single    0.970  0.020  1.090
 748  CAC  H10  single    0.970  0.020  1.090
 748  CAC  H11  single    0.970  0.020  1.090
 748  CAF  H12  single    0.930  0.020  1.080
 748  CAG  H13  single    0.930  0.020  1.080
 748  CAH  H14  single    0.930  0.020  1.080
 748  CAI  H15  single    0.930  0.020  1.080
 748  CAK  H16  single    0.930  0.020  1.080
 748  CAL  H17  single    0.930  0.020  1.080
 748  CAM  H18  single    0.930  0.020  1.080
 748  CAN  H19  single    0.930  0.020  1.080
 748  CAO  H20  single    0.930  0.020  1.080
 748  CAQ  H21  single    0.930  0.020  1.080
 748  CAR  H22  single    0.930  0.020  1.080
 748  CAS  H23  single    0.930  0.020  1.080
 748  CAT  H24  single    0.930  0.020  1.080
 748  CAU  H25  single    0.930  0.020  1.080
 748  CAV  H26  single    0.930  0.020  1.080
 748  CAW  H27  single    0.970  0.020  1.090
 748  CAW  H28  single    0.970  0.020  1.090
 748  CAX  H29  single    0.970  0.020  1.090
 748  CAX  H30  single    0.970  0.020  1.090
 748  CAY  H31  single    0.970  0.020  1.090
 748  CAY  H32  single    0.970  0.020  1.090
 748  NBD  H33  single    0.860  0.020  1.020
 748  NBE  H34  single    0.860  0.020  1.020

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
 748  CBM  C4   N3   116.56  3.000
 748  N3   C4   C5   120.97  3.000
 748  CBM  C4   C5   122.47  3.000
 748  H1   C5   C6   120.80  3.000
 748  H1   C5   C4   123.01  3.000
 748  C6   C5   C4   116.18  3.000
 748  H2   C6   N1   116.30  3.000
 748  H2   C6   C5   120.36  3.000
 748  N1   C6   C5   123.35  3.000
 748  C2   N1   C6   115.98  3.000
 748  C2   N3   C4   117.96  3.000
 748  NBE  C2   N3   113.74  3.000
 748  NBE  C2   N1   120.70  3.000
 748  N3   C2   N1   125.56  3.000
 748  H8   CAB  H7   107.82  3.000
 748  H8   CAB  H6   107.71  3.000
 748  H7   CAB  H6   107.74  3.000
 748  H8   CAB  NBQ  113.19  3.000
 748  H7   CAB  NBQ  110.27  3.000
 748  H6   CAB  NBQ  109.93  3.000
 748  H11  CAC  H10  106.96  3.000
 748  H11  CAC  H9   107.83  3.000
 748  H10  CAC  H9   107.69  3.000
 748  H11  CAC  NBQ  109.67  3.000
 748  H10  CAC  NBQ  111.44  3.000
 748  H9   CAC  NBQ  113.01  3.000
 748  H12  CAF  CAK  121.08  3.000
 748  H12  CAF  CAH  120.41  3.000
 748  CAK  CAF  CAH  118.51  3.000
 748  H13  CAG  CAL  121.15  3.000
 748  H13  CAG  CAI  120.29  3.000
 748  CAL  CAG  CAI  118.56  3.000
 748  H14  CAH  NAZ  116.58  3.000
 748  H14  CAH  CAF  120.21  3.000
 748  NAZ  CAH  CAF  123.22  3.000
 748  H15  CAI  NBA  116.57  3.000
 748  H15  CAI  CAG  120.31  3.000
 748  NBA  CAI  CAG  123.12  3.000
 748  H16  CAK  CBL  120.91  3.000
 748  H16  CAK  CAF  120.31  3.000
 748  CBL  CAK  CAF  118.77  3.000
 748  H17  CAL  CBM  120.17  3.000
 748  H17  CAL  CAG  120.72  3.000
 748  CBM  CAL  CAG  119.10  3.000
 748  H18  CAM  CBH  119.84  3.000
 748  H18  CAM  CAR  119.25  3.000
 748  CBH  CAM  CAR  120.92  3.000
 748  H19  CAN  CBH  120.08  3.000
 748  H19  CAN  CAS  119.27  3.000
 748  CBH  CAN  CAS  120.65  3.000
 748  H20  CAO  CBI  118.45  3.000
 748  H20  CAO  CAQ  118.21  3.000
 748  CBI  CAO  CAQ  123.35  3.000
 748  H21  CAQ  CBJ  121.97  3.000
 748  H21  CAQ  CAO  119.72  3.000
 748  CBJ  CAQ  CAO  118.30  3.000
 748  H22  CAR  CBK  121.36  3.000
 748  H22  CAR  CAM  118.30  3.000
 748  CBK  CAR  CAM  120.32  3.000
 748  H23  CAS  CBK  119.87  3.000
 748  H23  CAS  CAN  119.52  3.000
 748  CBK  CAS  CAN  120.61  3.000
 748  H24  CAT  NAZ  116.46  3.000
 748  H24  CAT  CBL  120.08  3.000
 748  NAZ  CAT  CBL  123.46  3.000
 748  H25  CAU  NBA  115.73  3.000
 748  H25  CAU  CBM  120.47  3.000
 748  NBA  CAU  CBM  123.79  3.000
 748  H26  CAV  CBO  119.38  3.000
 748  H26  CAV  CBJ  119.55  3.000
 748  CBO  CAV  CBJ  121.07  3.000
 748  H28  CAW  H27  106.06  3.000
 748  H28  CAW  NBQ  111.47  3.000
 748  H27  CAW  NBQ  108.24  3.000
 748  H28  CAW  CAX  110.54  3.000
 748  H27  CAW  CAX  108.52  3.000
 748  NBQ  CAW  CAX  111.78  3.000
 748  H30  CAX  H29  105.83  3.000
 748  H30  CAX  NBR  107.35  3.000
 748  H29  CAX  NBR  110.20  3.000
 748  H30  CAX  CAW  110.81  3.000
 748  H29  CAX  CAW  109.56  3.000
 748  NBR  CAX  CAW  112.84  3.000
 748  OAD  CBF  NBD  124.08  3.000
 748  NBD  CBF  CBK  115.00  3.000
 748  OAD  CBF  CBK  120.93  3.000
 748  OAE  CBG  NBR  123.48  3.000
 748  NBR  CBG  CBL  117.73  3.000
 748  OAE  CBG  CBL  118.79  3.000
 748  CAY  CBH  CAN  120.91  3.000
 748  CAY  CBH  CAM  120.44  3.000
 748  CAN  CBH  CAM  118.65  3.000
 748  CBO  CBI  CAO  117.75  3.000
 748  CAO  CBI  CAA  120.63  3.000
 748  CBO  CBI  CAA  121.62  3.000
 748  NBD  CBJ  CAV  115.47  3.000
 748  NBD  CBJ  CAQ  124.68  3.000
 748  CAV  CBJ  CAQ  119.85  3.000
 748  CBF  CBK  CAS  118.02  3.000
 748  CAS  CBK  CAR  118.85  3.000
 748  CBF  CBK  CAR  123.08  3.000
 748  CBG  CBL  CAT  118.96  3.000
 748  CBG  CBL  CAK  122.76  3.000
 748  CAT  CBL  CAK  118.04  3.000
 748  CAU  CBM  CAL  117.42  3.000
 748  CAU  CBM  C4   121.69  3.000
 748  CAL  CBM  C4   120.89  3.000
 748  NBE  CBO  CBI  116.70  3.000
 748  CBI  CBO  CAV  119.69  3.000
 748  NBE  CBO  CAV  123.61  3.000
 748  CAT  NAZ  CAH  117.99  3.000
 748  CAU  NBA  CAI  118.00  3.000
 748  H34  NBE  CBO  115.86  3.000
 748  H34  NBE  C2   111.95  3.000
 748  CBO  NBE  C2   132.19  3.000
 748  CAW  NBQ  CAC  112.41  3.000
 748  CAW  NBQ  CAB  110.86  3.000
 748  CAC  NBQ  CAB  110.37  3.000
 748  CBG  NBR  CAY  119.31  3.000
 748  CAY  NBR  CAX  115.67  3.000
 748  CBG  NBR  CAX  124.21  3.000
 748  H33  NBD  CBJ  114.16  3.000
 748  H33  NBD  CBF  116.55  3.000
 748  CBJ  NBD  CBF  129.29  3.000
 748  H5   CAA  H4   106.96  3.000
 748  H5   CAA  H3   107.12  3.000
 748  H4   CAA  H3   107.32  3.000
 748  H5   CAA  CBI  110.56  3.000
 748  H4   CAA  CBI  112.20  3.000
 748  H3   CAA  CBI  112.38  3.000
 748  H32  CAY  H31  106.92  3.000
 748  H32  CAY  NBR  108.80  3.000
 748  H31  CAY  NBR  108.65  3.000
 748  H32  CAY  CBH  109.52  3.000
 748  H31  CAY  CBH  110.40  3.000
 748  NBR  CAY  CBH  112.38  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
 748  CONST_01  CAG  CAL  CBM  C4   180.00   0.0  0
 748  CONST_02  NBA  CAU  CBM  C4   180.00   0.0  0
 748  CONST_03  N1   C6   C5   C4     0.00   0.0  0
 748  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 748  CONST_07  C2   N3   C4   C5     0.00   0.0  0
 748  CONST_08  C2   N1   C6   C5     0.00   0.0  0
 748  CONST_09  CBM  C4   C5   C6   180.00   0.0  0
 748  CONST_10  N3   C4   C5   C6     0.00   0.0  0
 748  CONST_11  N3   C2   N1   C6     0.00   0.0  0
 748  CONST_14  CBM  C4   N3   C2   180.00   0.0  0
 748  CONST_15  CAT  NAZ  CAH  CAF    0.00   0.0  0
 748  CONST_16  CAT  CBL  CAK  CAF    0.00   0.0  0
 748  CONST_17  CAU  NBA  CAI  CAG    0.00   0.0  0
 748  CONST_18  CAU  CBM  CAL  CAG    0.00   0.0  0
 748  CONST_19  CBL  CAT  NAZ  CAH    0.00   0.0  0
 748  CONST_20  CBL  CAK  CAF  CAH    0.00   0.0  0
 748  CONST_21  CBM  CAL  CAG  CAI    0.00   0.0  0
 748  CONST_22  CBM  CAU  NBA  CAI    0.00   0.0  0
 748  CONST_23  NAZ  CAH  CAF  CAK    0.00   0.0  0
 748  CONST_24  NAZ  CAT  CBL  CAK    0.00   0.0  0
 748  CONST_25  NBA  CAI  CAG  CAL    0.00   0.0  0
 748  CONST_26  NBA  CAU  CBM  CAL    0.00   0.0  0
 748  CONST_27  CAS  CBK  CAR  CAM    0.00   0.0  0
 748  CONST_28  CAS  CAN  CBH  CAM    0.00   0.0  0
 748  CONST_29  CAR  CBK  CAS  CAN    0.00   0.0  0
 748  CONST_30  CAR  CAM  CBH  CAN    0.00   0.0  0
 748  CONST_31  CAV  CBO  CBI  CAO    0.00   0.0  0
 748  CONST_32  CAV  CBJ  CAQ  CAO    0.00   0.0  0
 748  CONST_33  CBO  CAV  CBJ  CAQ    0.00   0.0  0
 748  CONST_34  CBO  CBI  CAO  CAQ    0.00   0.0  0
 748  CONST_35  CBK  CAS  CAN  CBH    0.00   0.0  0
 748  CONST_36  CBK  CAR  CAM  CBH    0.00   0.0  0
 748  CONST_37  CBJ  CAV  CBO  CBI    0.00   0.0  0
 748  CONST_38  CBJ  CAQ  CAO  CBI    0.00   0.0  0
 748  CONST_39  NBE  C2   N3   C4   180.00   0.0  0
 748  CONST_40  NBE  C2   N1   C6   180.00   0.0  0
 748  CONST_41  CAV  CBO  CBI  CAA  180.00   0.0  0
 748  CONST_42  CAQ  CAO  CBI  CAA  180.00   0.0  0
 748  CONST_43  CBG  CBL  CAK  CAF  180.00   0.0  0
 748  CONST_44  CBF  CBK  CAR  CAM  180.00   0.0  0
 748  CONST_45  CBF  CBK  CAS  CAN  180.00   0.0  0
 748  CONST_46  NBE  CBO  CBI  CAO  180.00   0.0  0
 748  CONST_47  NBD  CBJ  CAQ  CAO  180.00   0.0  0
 748  CONST_48  CAY  CBH  CAM  CAR  180.00   0.0  0
 748  CONST_49  CAY  CBH  CAN  CAS  180.00   0.0  0
 748  CONST_50  NAZ  CAT  CBL  CBG  180.00   0.0  0
 748  CONST_51  NBE  CBO  CAV  CBJ  180.00   0.0  0
 748  CONST_52  NBD  CBJ  CAV  CBO  180.00   0.0  0
 748  CONST_53  H17  CAL  CBM  C4     0.00   0.0  0
 748  CONST_54  H25  CAU  CBM  C4     0.00   0.0  0
 748  CONST_55  H2   C6   C5   C4   180.00   0.0  0
 748  CONST_56  H1   C5   C6   N1   180.00   0.0  0
 748  CONST_57  H24  CAT  NAZ  CAH  180.00   0.0  0
 748  CONST_58  H16  CAK  CAF  CAH  180.00   0.0  0
 748  CONST_59  H14  CAH  CAF  CAK  180.00   0.0  0
 748  CONST_60  H15  CAI  CAG  CAL  180.00   0.0  0
 748  CONST_61  H19  CAN  CBH  CAM  180.00   0.0  0
 748  CONST_62  H18  CAM  CBH  CAN  180.00   0.0  0
 748  CONST_63  H26  CAV  CBJ  CAQ  180.00   0.0  0
 748  CONST_64  H23  CAS  CBK  CAR  180.00   0.0  0
 748  CONST_65  H22  CAR  CBK  CAS  180.00   0.0  0
 748  CONST_66  H21  CAQ  CBJ  CAV  180.00   0.0  0
 748  CONST_67  H20  CAO  CAQ  CBJ  180.00   0.0  0
 748  CONST_68  H12  CAF  CAK  CBL  180.00   0.0  0
 748  CONST_69  H13  CAG  CAL  CBM  180.00   0.0  0
 748  CONST_70  CBK  CBF  NBD  CBJ  180.00   0.0  0
 748  CONST_71  CBF  NBD  CBJ  CAQ    0.00   0.0  0
 748  CONST_72  CBF  NBD  CBJ  CAV  180.00   0.0  0
 748  CONST_73  H33  NBD  CBJ  CAQ  180.00   0.0  0
 748  CONST_74  CBL  CBG  NBR  CAX    0.00   0.0  0
 748  CONST_75  CBL  CBG  NBR  CAY  180.00   0.0  0
 748  CONST_76  OAD  CBF  NBD  CBJ    0.00   0.0  0
 748  CONST_77  OAE  CBG  NBR  CAX  180.00   0.0  0
 748  CONST_78  OAE  CBG  NBR  CAY    0.00   0.0  0
 748  Var_01    CBO  NBE  C2   N1    -0.20  30.0  2
 748  Var_02    CAV  CBO  NBE  C2    -3.83  30.0  2
 748  Var_03    OAE  CBG  CBL  CAK  114.61  30.0  2
 748  Var_04    NBR  CAY  CBH  CAM  112.98  30.0  2
 748  Var_05    OAD  CBF  CBK  CAR  152.30  30.0  2
 748  Var_06    H3   CAA  CBI  CAO  121.83  30.0  2
 748  Var_07    CBH  CAY  NBR  CAX  -67.24  30.0  3
 748  Var_08    CAX  CAW  NBQ  CAB  163.55  30.0  3
 748  Var_09    CBG  NBR  CAX  CAW  113.32  30.0  1
 748  Var_10    NBR  CAX  CAW  NBQ  174.38  30.0  3
 748  Var_11    H9   CAC  NBQ  CAB   65.54  30.0  3
 748  Var_12    H6   CAB  NBQ  CAC   57.72  30.0  3

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
 748  plan-1  C4   0.020
 748  plan-1  C5   0.020
 748  plan-1  C6   0.020
 748  plan-1  N1   0.020
 748  plan-1  N3   0.020
 748  plan-1  C2   0.020
 748  plan-1  CBM  0.020
 748  plan-1  NBE  0.020
 748  plan-1  H1   0.020
 748  plan-1  H2   0.020
 748  plan-2  C4   0.020
 748  plan-2  CAG  0.020
 748  plan-2  CAI  0.020
 748  plan-2  CAL  0.020
 748  plan-2  CAU  0.020
 748  plan-2  CBM  0.020
 748  plan-2  NBA  0.020
 748  plan-2  H13  0.020
 748  plan-2  H15  0.020
 748  plan-2  H17  0.020
 748  plan-2  H25  0.020
 748  plan-3  CAM  0.020
 748  plan-3  CAN  0.020
 748  plan-3  CAR  0.020
 748  plan-3  CAS  0.020
 748  plan-3  CBF  0.020
 748  plan-3  CBH  0.020
 748  plan-3  CBK  0.020
 748  plan-3  H18  0.020
 748  plan-3  H19  0.020
 748  plan-3  H22  0.020
 748  plan-3  H23  0.020
 748  plan-3  CAY  0.020
 748  plan-4  CAO  0.020
 748  plan-4  CAQ  0.020
 748  plan-4  CAV  0.020
 748  plan-4  CBI  0.020
 748  plan-4  CBJ  0.020
 748  plan-4  CBO  0.020
 748  plan-4  NBE  0.020
 748  plan-4  H20  0.020
 748  plan-4  H21  0.020
 748  plan-4  H26  0.020
 748  plan-4  NBD  0.020
 748  plan-4  CAA  0.020
 748  plan-5  CAF  0.020
 748  plan-5  CAH  0.020
 748  plan-5  CAK  0.020
 748  plan-5  CAT  0.020
 748  plan-5  CBG  0.020
 748  plan-5  CBL  0.020
 748  plan-5  NAZ  0.020
 748  plan-5  H12  0.020
 748  plan-5  H14  0.020
 748  plan-5  H16  0.020
 748  plan-5  H24  0.020
 748  plan-6  CBF  0.020
 748  plan-6  CBJ  0.020
 748  plan-6  CBK  0.020
 748  plan-6  OAD  0.020
 748  plan-6  H33  0.020
 748  plan-6  NBD  0.020
 748  plan-7  CAX  0.020
 748  plan-7  CBG  0.020
 748  plan-7  CBL  0.020
 748  plan-7  NBR  0.020
 748  plan-7  OAE  0.020
 748  plan-7  CAY  0.020

