# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 13:47:26 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
#
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
 R48  R48  1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  68  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R48
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
 R48  C5    C  CR66  0  -0.000   -6.1986   1.1097   0.3440
 R48  C1S   C  CR16  0  -0.418   -7.3590   0.3174   0.3601
 R48  C2B   C  CR6   0   0.344   -8.6165   0.8953   0.3257
 R48  N1E   N  NH2   0  -0.860   -9.7618   0.1443   0.4004
 R48  C1M   C  CR16  0  -0.307   -8.7091   2.3090   0.2640
 R48  C1P   C  CR16  0  -0.301   -7.5888   3.0884   0.2423
 R48  C4    C  CR66  0   0.201   -6.3017   2.5135   0.2830
 R48  N3    N  N     0  -0.450   -5.2129   3.3288   0.2574
 R48  C2    C  CR16  0   0.040   -4.0580   2.7376   0.2897
 R48  N1    N  N     0  -0.485   -3.8207   1.4167   0.3474
 R48  C6    C  CR6   0   0.532   -4.8490   0.6014   0.3763
 R48  N1Y   N  NH1   0  -0.787   -4.6503  -0.7382   0.4372
 R48  C2D   C  CR6   0   0.392   -3.4800  -1.4957   0.4525
 R48  C1Q   C  CR16  0  -0.445   -2.1934  -0.9715   0.3871
 R48  C1J   C  CR16  0  -0.385   -3.6470  -2.8838   0.5299
 R48  C1G   C  CR16  0  -0.233   -2.5385  -3.7056   0.5444
 R48  C1I   C  CR16  0  -0.337   -1.2468  -3.1977   0.4842
 R48  C2C   C  CR6   0   0.419   -1.0803  -1.8177   0.4014
 R48  N1W   N  NH1   0  -0.800    0.1606  -1.1771   0.3642
 R48  C1Z   C  C     0   0.746    1.3765  -1.7191   0.0632
 R48  O1F   O  O     0  -0.485    1.5667  -2.8835  -0.2273
 R48  N1X   N  NH1   0  -0.798    2.3888  -0.7917   0.1226
 R48  C2G   C  CR5   0   0.649    3.7127  -1.0749  -0.1416
 R48  C1R   C  CR15  0  -0.547    4.4307  -2.2469  -0.1865
 R48  C2F   C  CR5   0   0.352    5.7618  -1.8380  -0.4289
 R48  C2L   C  CT    0  -0.189    6.9658  -2.7325  -0.5641
 R48  C1C   C  CH3   0  -0.638    8.2389  -1.9134  -0.7694
 R48  C1D   C  CH3   0  -0.634    7.1053  -3.5781   0.7079
 R48  C1B   C  CH3   0  -0.634    6.7624  -3.6636  -1.7652
 R48  N1V   N  N     0  -0.315    5.8487  -0.5309  -0.5259
 R48  N2K   N  NR5   0  -0.456    4.5946  -0.0674  -0.3691
 R48  C2E   C  CR6   0   0.272    4.3543   1.3237  -0.3788
 R48  C1N   C  CR16  0  -0.255    5.1329   2.1567   0.4160
 R48  C1K   C  CR16  0  -0.297    4.9067   3.5228   0.4048
 R48  C2A   C  CR6   0   0.098    3.8989   4.0850  -0.3781
 R48  C1A   C  CH3   0  -0.720    3.6751   5.5683  -0.3973
 R48  C1L   C  CR16  0  -0.293    3.1285   3.2326  -1.1645
 R48  C1O   C  CR16  0  -0.288    3.3571   1.8642  -1.1816
 R48  H1S   H  HCR6  0   0.254   -7.3055  -0.7639   0.3974
 R48  HN1E  H  HNH2  0   0.385   -9.6762  -0.8317   0.1676
 R48  HN1A  H  HNH2  0   0.386  -10.5956   0.5589   0.0173
 R48  H1M   H  HCR6  0   0.273   -9.6880   2.7725   0.2335
 R48  H1P   H  HCR6  0   0.264   -7.6715   4.1665   0.1934
 R48  H2    H  HCR6  0   0.247   -3.1742   3.3669   0.2694
 R48  HN1Y  H  HNH1  0   0.430   -5.4819  -1.3034   0.4782
 R48  H1Q   H  HCR6  0   0.303   -2.0543   0.0965   0.3246
 R48  H1J   H  HCR6  0   0.268   -4.6413  -3.3110   0.5797
 R48  H1G   H  HCR6  0   0.261   -2.6774  -4.7768   0.6087
 R48  H1I   H  HCR6  0   0.274   -0.4061  -3.8700   0.5091
 R48  HN1W  H  HNH1  0   0.416    0.1151  -0.1754   0.4724
 R48  HN1X  H  HNH1  0   0.421    2.1743   0.1478   0.4246
 R48  H1R   H  HCR5  0   0.268    4.0644  -3.2472  -0.0445
 R48  H1C   H  HCH3  0   0.226    8.4152  -1.2246   0.0575
 R48  H1CA  H  HCH3  0   0.225    9.1000  -2.5805  -0.8390
 R48  H1CB  H  HCH3  0   0.225    8.1982  -1.3263  -1.6877
 R48  H1D   H  HCH3  0   0.227    6.2342  -4.2170   0.8656
 R48  H1DA  H  HCH3  0   0.228    7.9798  -4.2275   0.6347
 R48  H1DB  H  HCH3  0   0.229    7.2246  -2.9505   1.5926
 R48  H1B   H  HCH3  0   0.228    6.6662  -3.0975  -2.6931
 R48  H1BA  H  HCH3  0   0.227    7.6139  -4.3396  -1.8709
 R48  H1BB  H  HCH3  0   0.228    5.8671  -4.2771  -1.6506
 R48  H1N   H  HCR6  0   0.269    5.9101   1.7353   1.0396
 R48  H1K   H  HCR6  0   0.257    5.5185   4.1632   1.0285
 R48  H1A   H  HCH3  0   0.253    4.2957   6.0427  -1.1602
 R48  H1AA  H  HCH3  0   0.247    2.6387   5.8144  -0.6246
 R48  H1AB  H  HCH3  0   0.246    3.9322   6.0247   0.5581
 R48  H1L   H  HCR6  0   0.258    2.3420   3.6410  -1.7874
 R48  H1O   H  HCR6  0   0.283    2.7695   1.2285  -1.8317

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
 R48  C1S  C5    aromatic  1.405  0.020  1.405
 R48  C6   C5    aromatic  1.443  0.020  1.443
 R48  C5   C4    aromatic  1.409  0.020  1.409
 R48  C1S  C2B   aromatic  1.384  0.020  1.384
 R48  C1S  H1S   single    0.930  0.020  1.080
 R48  N1E  C2B   single    1.372  0.020  1.372
 R48  C2B  C1M   aromatic  1.418  0.020  1.418
 R48  N1E  HN1E  single    0.890  0.020  1.040
 R48  N1E  HN1A  single    0.890  0.020  1.040
 R48  C1M  C1P   aromatic  1.365  0.020  1.365
 R48  C1M  H1M   single    0.930  0.020  1.080
 R48  C4   C1P   aromatic  1.410  0.020  1.410
 R48  C1P  H1P   single    0.930  0.020  1.080
 R48  C4   N3    aromatic  1.360  0.020  1.360
 R48  C2   N3    aromatic  1.298  0.020  1.298
 R48  N1   C2    aromatic  1.343  0.020  1.343
 R48  C2   H2    single    0.930  0.020  1.080
 R48  C6   N1    aromatic  1.313  0.020  1.313
 R48  N1Y  C6    single    1.356  0.020  1.356
 R48  C2D  N1Y   single    1.394  0.020  1.394
 R48  N1Y  HN1Y  single    0.860  0.020  1.020
 R48  C1Q  C2D   aromatic  1.391  0.020  1.391
 R48  C2D  C1J   aromatic  1.400  0.020  1.400
 R48  C2C  C1Q   aromatic  1.398  0.020  1.398
 R48  C1Q  H1Q   single    0.930  0.020  1.080
 R48  C1G  C1J   aromatic  1.380  0.020  1.380
 R48  C1J  H1J   single    0.930  0.020  1.080
 R48  C1I  C1G   aromatic  1.389  0.020  1.389
 R48  C1G  H1G   single    0.930  0.020  1.080
 R48  C2C  C1I   aromatic  1.392  0.020  1.392
 R48  C1I  H1I   single    0.930  0.020  1.080
 R48  N1W  C2C   single    1.397  0.020  1.397
 R48  N1W  C1Z   single    1.365  0.020  1.365
 R48  N1W  HN1W  single    0.860  0.020  1.020
 R48  N1X  C1Z   single    1.374  0.020  1.374
 R48  C1Z  O1F   double    1.215  0.020  1.215
 R48  C2G  N1X   single    1.379  0.020  1.379
 R48  N1X  HN1X  single    0.860  0.020  1.020
 R48  N2K  C2G   aromatic  1.358  0.020  1.358
 R48  C2G  C1R   aromatic  1.375  0.020  1.375
 R48  C2F  C1R   aromatic  1.413  0.020  1.413
 R48  C1R  H1R   single    0.930  0.020  1.080
 R48  N1V  C2F   aromatic  1.314  0.020  1.314
 R48  C2F  C2L   single    1.506  0.020  1.506
 R48  C1D  C2L   single    1.534  0.020  1.534
 R48  C2L  C1B   single    1.533  0.020  1.533
 R48  C2L  C1C   single    1.528  0.020  1.528
 R48  C1C  H1C   single    0.970  0.020  1.090
 R48  C1C  H1CA  single    0.970  0.020  1.090
 R48  C1C  H1CB  single    0.970  0.020  1.090
 R48  C1D  H1D   single    0.970  0.020  1.090
 R48  C1D  H1DA  single    0.970  0.020  1.090
 R48  C1D  H1DB  single    0.970  0.020  1.090
 R48  C1B  H1B   single    0.970  0.020  1.090
 R48  C1B  H1BA  single    0.970  0.020  1.090
 R48  C1B  H1BB  single    0.970  0.020  1.090
 R48  N2K  N1V   aromatic  1.346  0.020  1.346
 R48  C2E  N2K   single    1.412  0.020  1.412
 R48  C1O  C2E   aromatic  1.390  0.020  1.390
 R48  C1N  C2E   aromatic  1.390  0.020  1.390
 R48  C1K  C1N   aromatic  1.385  0.020  1.385
 R48  C1N  H1N   single    0.930  0.020  1.080
 R48  C2A  C1K   aromatic  1.394  0.020  1.394
 R48  C1K  H1K   single    0.930  0.020  1.080
 R48  C1A  C2A   single    1.500  0.020  1.500
 R48  C2A  C1L   aromatic  1.392  0.020  1.392
 R48  C1A  H1A   single    0.970  0.020  1.090
 R48  C1A  H1AA  single    0.970  0.020  1.090
 R48  C1A  H1AB  single    0.970  0.020  1.090
 R48  C1L  C1O   aromatic  1.387  0.020  1.387
 R48  C1L  H1L   single    0.930  0.020  1.080
 R48  C1O  H1O   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
 R48  C6    C5   C4    114.87  3.000
 R48  C4    C5   C1S   120.12  3.000
 R48  C6    C5   C1S   125.01  3.000
 R48  H1S   C1S  C2B   117.54  3.000
 R48  H1S   C1S  C5    121.50  3.000
 R48  C2B   C1S  C5    120.96  3.000
 R48  C1M   C2B  N1E   119.58  3.000
 R48  C1M   C2B  C1S   118.46  3.000
 R48  N1E   C2B  C1S   121.91  3.000
 R48  HN1A  N1E  HN1E  112.43  3.000
 R48  HN1A  N1E  C2B   116.44  3.000
 R48  HN1E  N1E  C2B   116.56  3.000
 R48  H1M   C1M  C1P   119.79  3.000
 R48  H1M   C1M  C2B   119.13  3.000
 R48  C1P   C1M  C2B   121.08  3.000
 R48  H1P   C1P  C4    118.50  3.000
 R48  H1P   C1P  C1M   120.44  3.000
 R48  C4    C1P  C1M   121.06  3.000
 R48  N3    C4   C1P   119.05  3.000
 R48  N3    C4   C5    122.64  3.000
 R48  C1P   C4   C5    118.31  3.000
 R48  C2    N3   C4    116.02  3.000
 R48  H2    C2   N1    115.29  3.000
 R48  H2    C2   N3    117.39  3.000
 R48  N1    C2   N3    127.32  3.000
 R48  C6    N1   C2    118.25  3.000
 R48  N1Y   C6   N1    119.99  3.000
 R48  N1Y   C6   C5    119.10  3.000
 R48  N1    C6   C5    120.91  3.000
 R48  HN1Y  N1Y  C2D   112.83  3.000
 R48  HN1Y  N1Y  C6    115.83  3.000
 R48  C2D   N1Y  C6    131.34  3.000
 R48  C1J   C2D  C1Q   119.11  3.000
 R48  C1J   C2D  N1Y   116.05  3.000
 R48  C1Q   C2D  N1Y   124.83  3.000
 R48  H1Q   C1Q  C2C   119.81  3.000
 R48  H1Q   C1Q  C2D   119.68  3.000
 R48  C2C   C1Q  C2D   120.52  3.000
 R48  H1J   C1J  C1G   120.13  3.000
 R48  H1J   C1J  C2D   120.19  3.000
 R48  C1G   C1J  C2D   119.68  3.000
 R48  H1G   C1G  C1I   118.93  3.000
 R48  H1G   C1G  C1J   119.15  3.000
 R48  C1I   C1G  C1J   121.92  3.000
 R48  H1I   C1I  C2C   121.80  3.000
 R48  H1I   C1I  C1G   119.78  3.000
 R48  C2C   C1I  C1G   118.43  3.000
 R48  N1W   C2C  C1I   124.21  3.000
 R48  N1W   C2C  C1Q   115.42  3.000
 R48  C1I   C2C  C1Q   120.35  3.000
 R48  HN1W  N1W  C1Z   117.27  3.000
 R48  HN1W  N1W  C2C   114.36  3.000
 R48  C1Z   N1W  C2C   127.96  3.000
 R48  N1X   C1Z  O1F   122.80  3.000
 R48  O1F   C1Z  N1W   124.94  3.000
 R48  N1X   C1Z  N1W   112.26  3.000
 R48  HN1X  N1X  C2G   116.88  3.000
 R48  HN1X  N1X  C1Z   118.97  3.000
 R48  C2G   N1X  C1Z   124.07  3.000
 R48  N2K   C2G  C1R   106.72  3.000
 R48  C1R   C2G  N1X   133.03  3.000
 R48  N2K   C2G  N1X   120.20  3.000
 R48  H1R   C1R  C2F   127.80  3.000
 R48  H1R   C1R  C2G   127.66  3.000
 R48  C2F   C1R  C2G   104.52  3.000
 R48  N1V   C2F  C2L   122.11  3.000
 R48  C2L   C2F  C1R   126.61  3.000
 R48  N1V   C2F  C1R   111.28  3.000
 R48  C1B   C2L  C1D   109.08  3.000
 R48  C1B   C2L  C1C   109.32  3.000
 R48  C1D   C2L  C1C   109.35  3.000
 R48  C1C   C2L  C2F   111.09  3.000
 R48  C1B   C2L  C2F   108.97  3.000
 R48  C1D   C2L  C2F   109.01  3.000
 R48  H1CB  C1C  H1CA  107.74  3.000
 R48  H1CB  C1C  H1C   107.73  3.000
 R48  H1CA  C1C  H1C   107.86  3.000
 R48  H1CB  C1C  C2L   111.76  3.000
 R48  H1CA  C1C  C2L   109.77  3.000
 R48  H1C   C1C  C2L   111.81  3.000
 R48  H1DB  C1D  H1DA  107.99  3.000
 R48  H1DB  C1D  H1D   107.86  3.000
 R48  H1DA  C1D  H1D   107.50  3.000
 R48  H1DB  C1D  C2L   111.42  3.000
 R48  H1DA  C1D  C2L   110.19  3.000
 R48  H1D   C1D  C2L   111.71  3.000
 R48  H1BB  C1B  H1BA  107.57  3.000
 R48  H1BB  C1B  H1B   107.97  3.000
 R48  H1BA  C1B  H1B   107.91  3.000
 R48  H1BB  C1B  C2L   111.59  3.000
 R48  H1BA  C1B  C2L   110.38  3.000
 R48  H1B   C1B  C2L   111.27  3.000
 R48  N2K   N1V  C2F   105.80  3.000
 R48  C2E   N2K  N1V   119.81  3.000
 R48  C2E   N2K  C2G   128.43  3.000
 R48  N1V   N2K  C2G   111.66  3.000
 R48  C1O   C2E  C1N   119.95  3.000
 R48  C1N   C2E  N2K   119.43  3.000
 R48  C1O   C2E  N2K   120.62  3.000
 R48  H1N   C1N  C1K   120.41  3.000
 R48  H1N   C1N  C2E   119.90  3.000
 R48  C1K   C1N  C2E   119.68  3.000
 R48  H1K   C1K  C2A   119.54  3.000
 R48  H1K   C1K  C1N   119.10  3.000
 R48  C2A   C1K  C1N   121.35  3.000
 R48  C1L   C2A  C1A   121.04  3.000
 R48  C1L   C2A  C1K   118.04  3.000
 R48  C1A   C2A  C1K   120.90  3.000
 R48  H1AB  C1A  H1AA  108.23  3.000
 R48  H1AB  C1A  H1A   107.25  3.000
 R48  H1AA  C1A  H1A   107.27  3.000
 R48  H1AB  C1A  C2A   111.57  3.000
 R48  H1AA  C1A  C2A   111.59  3.000
 R48  H1A   C1A  C2A   110.72  3.000
 R48  H1L   C1L  C1O   118.97  3.000
 R48  H1L   C1L  C2A   119.72  3.000
 R48  C1O   C1L  C2A   121.31  3.000
 R48  H1O   C1O  C1L   119.81  3.000
 R48  H1O   C1O  C2E   120.53  3.000
 R48  C1L   C1O  C2E   119.65  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
 R48  CONST_01  C1M   C2B  C1S  C5     0.00   0.0  0
 R48  CONST_02  C2    N1   C6   C5     0.00   0.0  0
 R48  CONST_03  C1M   C1P  C4   C5     0.00   0.0  0
 R48  CONST_04  C2    N3   C4   C5     0.00   0.0  0
 R48  CONST_05  N1    C6   C5   C1S  180.00   0.0  0
 R48  CONST_06  C1P   C4   C5   C1S    0.00   0.0  0
 R48  CONST_07  N3    C4   C5   C1S  180.00   0.0  0
 R48  CONST_08  C1P   C1M  C2B  C1S    0.00   0.0  0
 R48  CONST_09  C6    C5   C1S  C2B  180.00   0.0  0
 R48  CONST_10  C4    C5   C1S  C2B    0.00   0.0  0
 R48  CONST_11  C4    C1P  C1M  C2B    0.00   0.0  0
 R48  CONST_12  N3    C4   C1P  C1M  180.00   0.0  0
 R48  CONST_13  C6    C5   C4   C1P  180.00   0.0  0
 R48  CONST_14  C2    N3   C4   C1P  180.00   0.0  0
 R48  CONST_15  N1    C6   C5   C4     0.00   0.0  0
 R48  CONST_16  N1    C2   N3   C4     0.00   0.0  0
 R48  CONST_17  C6    C5   C4   N3     0.00   0.0  0
 R48  CONST_18  C6    N1   C2   N3     0.00   0.0  0
 R48  CONST_19  C1I   C2C  C1Q  C2D    0.00   0.0  0
 R48  CONST_20  C1I   C1G  C1J  C2D    0.00   0.0  0
 R48  CONST_21  C1G   C1J  C2D  C1Q    0.00   0.0  0
 R48  CONST_22  C1G   C1I  C2C  C1Q    0.00   0.0  0
 R48  CONST_23  C2C   C1Q  C2D  C1J    0.00   0.0  0
 R48  CONST_24  C2C   C1I  C1G  C1J    0.00   0.0  0
 R48  CONST_25  C2F   N1V  N2K  C2G    0.00   0.0  0
 R48  CONST_28  N1V   C2F  C1R  C2G    0.00   0.0  0
 R48  CONST_29  N1V   N2K  C2G  C1R    0.00   0.0  0
 R48  CONST_30  C2E   N2K  C2G  C1R  180.00   0.0  0
 R48  CONST_31  N2K   N1V  C2F  C1R    0.00   0.0  0
 R48  CONST_32  N2K   C2G  C1R  C2F    0.00   0.0  0
 R48  CONST_33  C2E   N2K  N1V  C2F  180.00   0.0  0
 R48  CONST_36  C1L   C1O  C2E  N2K  180.00   0.0  0
 R48  CONST_37  C1K   C1N  C2E  N2K  180.00   0.0  0
 R48  CONST_38  C2A   C1L  C1O  C2E    0.00   0.0  0
 R48  CONST_39  C2A   C1K  C1N  C2E    0.00   0.0  0
 R48  CONST_40  C1L   C1O  C2E  C1N    0.00   0.0  0
 R48  CONST_41  C1L   C2A  C1K  C1N    0.00   0.0  0
 R48  CONST_42  C1O   C2E  C1N  C1K    0.00   0.0  0
 R48  CONST_43  C1O   C1L  C2A  C1K    0.00   0.0  0
 R48  CONST_44  N1E   C2B  C1S  C5   180.00   0.0  0
 R48  CONST_45  N1Y   C6   C5   C1S    0.00   0.0  0
 R48  CONST_46  C1P   C1M  C2B  N1E  180.00   0.0  0
 R48  CONST_47  N1Y   C6   C5   C4   180.00   0.0  0
 R48  CONST_48  N1Y   C6   N1   C2   180.00   0.0  0
 R48  CONST_49  C2C   C1Q  C2D  N1Y  180.00   0.0  0
 R48  CONST_50  C1G   C1J  C2D  N1Y  180.00   0.0  0
 R48  CONST_51  N1W   C2C  C1Q  C2D  180.00   0.0  0
 R48  CONST_52  N1W   C2C  C1I  C1G  180.00   0.0  0
 R48  CONST_53  N1V   N2K  C2G  N1X  180.00   0.0  0
 R48  CONST_54  C2E   N2K  C2G  N1X    0.00   0.0  0
 R48  CONST_55  C2F   C1R  C2G  N1X  180.00   0.0  0
 R48  CONST_56  C2L   C2F  C1R  C2G  180.00   0.0  0
 R48  CONST_57  N2K   N1V  C2F  C2L  180.00   0.0  0
 R48  CONST_58  C1A   C2A  C1K  C1N  180.00   0.0  0
 R48  CONST_59  C1O   C1L  C2A  C1A  180.00   0.0  0
 R48  CONST_60  H1P   C1P  C4   C5   180.00   0.0  0
 R48  CONST_61  H1M   C1M  C2B  C1S  180.00   0.0  0
 R48  CONST_62  H1S   C1S  C2B  C1M  180.00   0.0  0
 R48  CONST_63  H2    C2   N3   C4   180.00   0.0  0
 R48  CONST_64  H1G   C1G  C1J  C2D  180.00   0.0  0
 R48  CONST_65  H1J   C1J  C2D  C1Q  180.00   0.0  0
 R48  CONST_66  H1I   C1I  C2C  C1Q  180.00   0.0  0
 R48  CONST_67  H1Q   C1Q  C2D  C1J  180.00   0.0  0
 R48  CONST_68  H1R   C1R  C2F  N1V  180.00   0.0  0
 R48  CONST_69  H1O   C1O  C2E  N2K    0.00   0.0  0
 R48  CONST_70  H1N   C1N  C2E  N2K    0.00   0.0  0
 R48  CONST_71  H1L   C1L  C1O  C2E  180.00   0.0  0
 R48  CONST_72  H1K   C1K  C1N  C2E  180.00   0.0  0
 R48  CONST_79  HN1W  N1W  C2C  C1Q    0.00   0.0  0
 R48  CONST_81  O1F   C1Z  N1W  C2C    0.00   0.0  0
 R48  CONST_82  C2G   N1X  C1Z  O1F    0.00   0.0  0
 R48  CONST_83  N1X   C1Z  N1W  C2C  180.00   0.0  0
 R48  CONST_84  C2G   N1X  C1Z  N1W  180.00   0.0  0
 R48  Var_01    C2D   N1Y  C6   C5   178.53  30.0  1
 R48  Var_02    C1Q   C2D  N1Y  C6    -0.84  30.0  2
 R48  Var_03    C1D   C2L  C2F  C1R  -57.26  30.0  2
 R48  Var_04    H1A   C1A  C2A  C1K   88.21  30.0  2
 R48  Var_05    H1D   C1D  C2L  C2F   61.16  30.0  3
 R48  Var_06    H1B   C1B  C2L  C2F   61.52  30.0  3
 R48  Var_07    H1C   C1C  C2L  C2F   58.89  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
 R48  plan-1  N1X   0.020
 R48  plan-1  C2G   0.020
 R48  plan-1  C1R   0.020
 R48  plan-1  C2F   0.020
 R48  plan-1  C2L   0.020
 R48  plan-1  N1V   0.020
 R48  plan-1  N2K   0.020
 R48  plan-1  C2E   0.020
 R48  plan-1  H1R   0.020
 R48  plan-2  N1Y   0.020
 R48  plan-2  C2D   0.020
 R48  plan-2  C1Q   0.020
 R48  plan-2  C1J   0.020
 R48  plan-2  C1G   0.020
 R48  plan-2  C1I   0.020
 R48  plan-2  C2C   0.020
 R48  plan-2  N1W   0.020
 R48  plan-2  H1Q   0.020
 R48  plan-2  H1J   0.020
 R48  plan-2  H1G   0.020
 R48  plan-2  H1I   0.020
 R48  plan-3  N2K   0.020
 R48  plan-3  C2E   0.020
 R48  plan-3  C1N   0.020
 R48  plan-3  C1K   0.020
 R48  plan-3  C2A   0.020
 R48  plan-3  C1A   0.020
 R48  plan-3  C1L   0.020
 R48  plan-3  C1O   0.020
 R48  plan-3  H1N   0.020
 R48  plan-3  H1K   0.020
 R48  plan-3  H1L   0.020
 R48  plan-3  H1O   0.020
 R48  plan-4  C5    0.020
 R48  plan-4  C1S   0.020
 R48  plan-4  C2B   0.020
 R48  plan-4  N1E   0.020
 R48  plan-4  C1M   0.020
 R48  plan-4  C1P   0.020
 R48  plan-4  C4    0.020
 R48  plan-4  N3    0.020
 R48  plan-4  C2    0.020
 R48  plan-4  N1    0.020
 R48  plan-4  C6    0.020
 R48  plan-4  N1Y   0.020
 R48  plan-4  H1S   0.020
 R48  plan-4  H1M   0.020
 R48  plan-4  H1P   0.020
 R48  plan-4  H2    0.020
 R48  plan-5  C2C   0.020
 R48  plan-5  N1W   0.020
 R48  plan-5  C1Z   0.020
 R48  plan-5  O1F   0.020
 R48  plan-5  N1X   0.020
 R48  plan-5  C2G   0.020
 R48  plan-5  HN1W  0.020
 R48  plan-5  HN1X  0.020
 R48  plan-6  C2B   0.020
 R48  plan-6  N1E   0.020
 R48  plan-6  HN1E  0.020
 R48  plan-6  HN1A  0.020

