# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:46:38 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)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
 B96  B96  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea  ligand  76  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B96
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
 B96  C1    C  C     0   0.723  -0.8813   0.1890    1.3522
 B96  O1    O  O     0  -0.490  -2.0304   0.5050    1.1111
 B96  N2    N  NH1   0  -0.797   0.0651  -0.0305    0.3996
 B96  C3    C  CR6   0   0.268  -0.1763   0.1013   -0.9829
 B96  C4    C  CR66  0   0.099   0.6076   1.0193   -1.7379
 B96  C5    C  CR66  0  -0.043   0.4266   1.0947   -3.1434
 B96  C6    C  CR6   0   0.369  -0.5723   0.2842   -3.7634
 B96  C31   C  CR16  0  -0.311   1.5728   1.8582   -1.1344
 B96  C32   C  CR16  0  -0.244   2.3319   2.7139   -1.8869
 B96  C33   C  CR16  0  -0.254   2.1656   2.7706   -3.2825
 B96  C34   C  CR16  0  -0.284   1.2315   1.9796   -3.8966
 B96  C7    C  CR16  0  -0.424  -1.3436  -0.5568   -2.9992
 B96  C8    C  CR16  0  -0.275  -1.1217  -0.6575   -1.6132
 B96  N9    N  NH1   0  -0.795  -0.4057   0.0086    2.6300
 B96  C10   C  CR5   0   0.654  -1.1572   0.1881    3.7714
 B96  C14   C  CR15  0  -0.551  -2.3769   0.7772    4.0113
 B96  C13   C  CR5   0   0.351  -2.5429   0.6914    5.4123
 B96  N12   N  N     0  -0.318  -1.5160   0.1006    5.9795
 B96  N11   N  NR5   0  -0.459  -0.6784  -0.2214    4.9746
 B96  C15   C  CR6   0   0.269   0.5631  -0.8290    5.2611
 B96  C17   C  CH3   0  -0.637  -3.5641   0.8505    7.6912
 B96  C18   C  CH3   0  -0.632  -3.7663   2.7370    6.0682
 B96  C19   C  CH3   0  -0.635  -5.0086   0.6062    5.6702
 B96  C16   C  CT    0  -0.190  -3.7081   1.2102    6.2131
 B96  C20   C  CR16  0  -0.253   1.4012  -0.2561    6.2105
 B96  C21   C  CR16  0  -0.297   2.6200  -0.8478    6.4960
 B96  C22   C  CR6   0   0.099   3.0369  -2.0046    5.8383
 B96  C23   C  CR16  0  -0.292   2.1833  -2.5620    4.8901
 B96  C24   C  CR16  0  -0.290   0.9495  -1.9930    4.6080
 B96  C25   C  CH3   0  -0.720   4.3533  -2.6444    6.1673
 B96  O41   O  O2    0  -0.451  -0.6718   0.4186   -5.0913
 B96  C42   C  CH2   0  -0.207  -1.5555  -0.4209   -5.8123
 B96  C43   C  CH2   0  -0.294  -1.2962  -0.2238   -7.2896
 B96  N44   N  NT    0  -0.409   0.0480  -0.5780   -7.6877
 B96  C45   C  CH2   0  -0.301   0.3759  -0.0686   -9.0053
 B96  C46   C  CH2   0  -0.187   1.8209  -0.3858   -9.3399
 B96  O47   O  O2    0  -0.486   2.0746  -1.7721   -9.2805
 B96  C48   C  CH2   0  -0.183   1.7498  -2.2841   -8.0071
 B96  C49   C  CH2   0  -0.309   0.3049  -2.0045   -7.6392
 B96  H2    H  HNH1  0   0.408   1.0029  -0.2705    0.6829
 B96  H31   H  HCR6  0   0.246   1.7081   1.8308   -0.0613
 B96  H32   H  HCR6  0   0.260   3.0622   3.3507   -1.4048
 B96  H33   H  HCR6  0   0.259   2.7733   3.4444   -3.8716
 B96  H34   H  HCR6  0   0.258   1.1080   2.0332   -4.9694
 B96  H7    H  HCR6  0   0.282  -2.1192  -1.1691   -3.4380
 B96  H8    H  HCR6  0   0.267  -1.7099  -1.3665   -1.0461
 B96  H9    H  HNH1  0   0.418   0.5722  -0.2101    2.7579
 B96  H14   H  HCR5  0   0.268  -3.0402   1.2221    3.2928
 B96  H171  H  HCH3  0   0.225  -4.4220   1.2335    8.2471
 B96  H172  H  HCH3  0   0.225  -3.5242  -0.2290    7.8409
 B96  H173  H  HCH3  0   0.225  -2.6620   1.2812    8.1271
 B96  H181  H  HCH3  0   0.228  -2.8501   3.2054    6.4327
 B96  H182  H  HCH3  0   0.228  -3.9049   3.0386    5.0284
 B96  H183  H  HCH3  0   0.227  -4.6025   3.1394    6.6440
 B96  H191  H  HCH3  0   0.228  -5.0189  -0.4797    5.7788
 B96  H192  H  HCH3  0   0.227  -5.8656   1.0074    6.2155
 B96  H193  H  HCH3  0   0.228  -5.1516   0.8382    4.6137
 B96  H20   H  HCR6  0   0.269   1.1012   0.6513    6.7175
 B96  H21   H  HCR6  0   0.257   3.2658  -0.3911    7.2362
 B96  H23   H  HCR6  0   0.258   2.4757  -3.4659    4.3696
 B96  H24   H  HCR6  0   0.284   0.2909  -2.4666    3.8908
 B96  H251  H  HCH3  0   0.253   4.2414  -3.3661    6.9788
 B96  H252  H  HCH3  0   0.246   4.7642  -3.1793    5.3120
 B96  H253  H  HCH3  0   0.246   5.0861  -1.9053    6.4898
 B96  H421  H  HCH2  0   0.228  -1.4130  -1.4663   -5.5196
 B96  H422  H  HCH2  0   0.242  -2.5971  -0.1641   -5.5921
 B96  H431  H  HCH2  0   0.208  -2.0648  -0.7965   -7.8359
 B96  H432  H  HCH2  0   0.245  -1.4624   0.8279   -7.5372
 B96  H451  H  HCH2  0   0.194  -0.2813  -0.4890   -9.7873
 B96  H452  H  HCH2  0   0.241   0.2409   1.0159   -9.0205
 B96  H461  H  HCH2  0   0.235   2.0537  -0.0529  -10.3524
 B96  H462  H  HCH2  0   0.199   2.4797   0.1546   -8.6454
 B96  H481  H  HCH2  0   0.235   1.9283  -3.3602   -8.0324
 B96  H482  H  HCH2  0   0.200   2.4053  -1.8489   -7.2396
 B96  H491  H  HCH2  0   0.242   0.1346  -2.3898   -6.6318
 B96  H492  H  HCH2  0   0.196  -0.3660  -2.5624   -8.3165

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
 B96  C1   O1    double    1.216  0.020  1.216
 B96  C1   N2    single    1.361  0.020  1.361
 B96  C1   N9    single    1.375  0.020  1.375
 B96  N2   C3    single    1.410  0.020  1.410
 B96  N2   H2    single    0.860  0.020  1.020
 B96  C3   C4    aromatic  1.424  0.020  1.424
 B96  C3   C8    aromatic  1.366  0.020  1.366
 B96  C4   C5    aromatic  1.419  0.020  1.419
 B96  C4   C31   aromatic  1.414  0.020  1.414
 B96  C5   C6    aromatic  1.428  0.020  1.428
 B96  C5   C34   aromatic  1.414  0.020  1.414
 B96  C6   C7    aromatic  1.373  0.020  1.373
 B96  C6   O41   single    1.338  0.020  1.338
 B96  C31  C32   aromatic  1.369  0.020  1.369
 B96  C31  H31   single    0.930  0.020  1.080
 B96  C32  C33   aromatic  1.407  0.020  1.407
 B96  C32  H32   single    0.930  0.020  1.080
 B96  C33  C34   aromatic  1.369  0.020  1.369
 B96  C33  H33   single    0.930  0.020  1.080
 B96  C34  H34   single    0.930  0.020  1.080
 B96  C7   C8    aromatic  1.407  0.020  1.407
 B96  C7   H7    single    0.930  0.020  1.080
 B96  C8   H8    single    0.930  0.020  1.080
 B96  N9   C10   single    1.378  0.020  1.378
 B96  N9   H9    single    0.860  0.020  1.020
 B96  C10  C14   aromatic  1.376  0.020  1.376
 B96  C10  N11   aromatic  1.358  0.020  1.358
 B96  C14  C13   aromatic  1.413  0.020  1.413
 B96  C14  H14   single    0.930  0.020  1.080
 B96  C13  N12   aromatic  1.313  0.020  1.313
 B96  C13  C16   single    1.506  0.020  1.506
 B96  N12  N11   aromatic  1.347  0.020  1.347
 B96  N11  C15   single    1.412  0.020  1.412
 B96  C15  C20   aromatic  1.390  0.020  1.390
 B96  C15  C24   aromatic  1.390  0.020  1.390
 B96  C17  C16   single    1.528  0.020  1.528
 B96  C17  H171  single    0.970  0.020  1.090
 B96  C17  H172  single    0.970  0.020  1.090
 B96  C17  H173  single    0.970  0.020  1.090
 B96  C18  C16   single    1.535  0.020  1.535
 B96  C18  H181  single    0.970  0.020  1.090
 B96  C18  H182  single    0.970  0.020  1.090
 B96  C18  H183  single    0.970  0.020  1.090
 B96  C19  C16   single    1.533  0.020  1.533
 B96  C19  H191  single    0.970  0.020  1.090
 B96  C19  H192  single    0.970  0.020  1.090
 B96  C19  H193  single    0.970  0.020  1.090
 B96  C20  C21   aromatic  1.385  0.020  1.385
 B96  C20  H20   single    0.930  0.020  1.080
 B96  C21  C22   aromatic  1.395  0.020  1.395
 B96  C21  H21   single    0.930  0.020  1.080
 B96  C22  C23   aromatic  1.392  0.020  1.392
 B96  C22  C25   single    1.500  0.020  1.500
 B96  C23  C24   aromatic  1.388  0.020  1.388
 B96  C23  H23   single    0.930  0.020  1.080
 B96  C24  H24   single    0.930  0.020  1.080
 B96  C25  H251  single    0.970  0.020  1.090
 B96  C25  H252  single    0.970  0.020  1.090
 B96  C25  H253  single    0.970  0.020  1.090
 B96  O41  C42   single    1.416  0.020  1.416
 B96  C42  C43   single    1.513  0.020  1.513
 B96  C42  H421  single    0.970  0.020  1.090
 B96  C42  H422  single    0.970  0.020  1.090
 B96  C43  N44   single    1.446  0.020  1.446
 B96  C43  H431  single    0.970  0.020  1.090
 B96  C43  H432  single    0.970  0.020  1.090
 B96  N44  C45   single    1.450  0.020  1.450
 B96  N44  C49   single    1.450  0.020  1.450
 B96  C45  C46   single    1.517  0.020  1.517
 B96  C45  H451  single    0.970  0.020  1.090
 B96  C45  H452  single    0.970  0.020  1.090
 B96  C46  O47   single    1.411  0.020  1.411
 B96  C46  H461  single    0.970  0.020  1.090
 B96  C46  H462  single    0.970  0.020  1.090
 B96  O47  C48   single    1.410  0.020  1.410
 B96  C48  C49   single    1.517  0.020  1.517
 B96  C48  H481  single    0.970  0.020  1.090
 B96  C48  H482  single    0.970  0.020  1.090
 B96  C49  H491  single    0.970  0.020  1.090
 B96  C49  H492  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
 B96  N9    C1   N2    112.88  3.000
 B96  N9    C1   O1    123.03  3.000
 B96  N2    C1   O1    124.09  3.000
 B96  H2    N2   C3    117.19  3.000
 B96  H2    N2   C1    119.24  3.000
 B96  C3    N2   C1    123.54  3.000
 B96  C8    C3   C4    119.63  3.000
 B96  C8    C3   N2    121.26  3.000
 B96  C4    C3   N2    119.09  3.000
 B96  C31   C4   C5    118.57  3.000
 B96  C31   C4   C3    122.14  3.000
 B96  C5    C4   C3    119.29  3.000
 B96  C34   C5   C6    121.48  3.000
 B96  C34   C5   C4    119.23  3.000
 B96  C6    C5   C4    119.28  3.000
 B96  O41   C6   C7    124.87  3.000
 B96  O41   C6   C5    115.20  3.000
 B96  C7    C6   C5    119.92  3.000
 B96  H31   C31  C32   119.44  3.000
 B96  H31   C31  C4    119.58  3.000
 B96  C32   C31  C4    120.97  3.000
 B96  H32   C32  C33   119.87  3.000
 B96  H32   C32  C31   119.81  3.000
 B96  C33   C32  C31   120.33  3.000
 B96  H33   C33  C34   119.91  3.000
 B96  H33   C33  C32   119.93  3.000
 B96  C34   C33  C32   120.15  3.000
 B96  H34   C34  C33   119.63  3.000
 B96  H34   C34  C5    119.64  3.000
 B96  C33   C34  C5    120.73  3.000
 B96  H7    C7   C8    118.19  3.000
 B96  H7    C7   C6    121.59  3.000
 B96  C8    C7   C6    120.21  3.000
 B96  H8    C8   C7    118.52  3.000
 B96  H8    C8   C3    119.89  3.000
 B96  C7    C8   C3    121.58  3.000
 B96  H9    N9   C10   116.82  3.000
 B96  H9    N9   C1    118.74  3.000
 B96  C10   N9   C1    124.32  3.000
 B96  N11   C10  C14   106.69  3.000
 B96  N11   C10  N9    120.14  3.000
 B96  C14   C10  N9    133.13  3.000
 B96  H14   C14  C13   127.99  3.000
 B96  H14   C14  C10   127.46  3.000
 B96  C13   C14  C10   104.54  3.000
 B96  C16   C13  N12   122.02  3.000
 B96  C16   C13  C14   126.66  3.000
 B96  N12   C13  C14   111.32  3.000
 B96  N11   N12  C13   105.75  3.000
 B96  C15   N11  N12   119.89  3.000
 B96  C15   N11  C10   128.29  3.000
 B96  N12   N11  C10   111.69  3.000
 B96  C24   C15  C20   119.91  3.000
 B96  C24   C15  N11   120.65  3.000
 B96  C20   C15  N11   119.44  3.000
 B96  H173  C17  H172  107.80  3.000
 B96  H173  C17  H171  107.94  3.000
 B96  H172  C17  H171  107.83  3.000
 B96  H173  C17  C16   111.81  3.000
 B96  H172  C17  C16   111.67  3.000
 B96  H171  C17  C16   109.63  3.000
 B96  H183  C18  H182  107.66  3.000
 B96  H183  C18  H181  107.96  3.000
 B96  H182  C18  H181  107.82  3.000
 B96  H183  C18  C16   110.23  3.000
 B96  H182  C18  C16   111.69  3.000
 B96  H181  C18  C16   111.31  3.000
 B96  H193  C19  H192  107.61  3.000
 B96  H193  C19  H191  107.85  3.000
 B96  H192  C19  H191  107.96  3.000
 B96  H193  C19  C16   111.73  3.000
 B96  H192  C19  C16   110.13  3.000
 B96  H191  C19  C16   111.39  3.000
 B96  C19   C16  C18   109.04  3.000
 B96  C19   C16  C17   109.25  3.000
 B96  C18   C16  C17   109.21  3.000
 B96  C19   C16  C13   109.41  3.000
 B96  C18   C16  C13   108.77  3.000
 B96  C17   C16  C13   111.13  3.000
 B96  H20   C20  C21   120.38  3.000
 B96  H20   C20  C15   119.91  3.000
 B96  C21   C20  C15   119.70  3.000
 B96  H21   C21  C22   119.59  3.000
 B96  H21   C21  C20   119.05  3.000
 B96  C22   C21  C20   121.36  3.000
 B96  C25   C22  C23   121.10  3.000
 B96  C25   C22  C21   120.84  3.000
 B96  C23   C22  C21   118.04  3.000
 B96  H23   C23  C24   118.97  3.000
 B96  H23   C23  C22   119.73  3.000
 B96  C24   C23  C22   121.29  3.000
 B96  H24   C24  C23   119.74  3.000
 B96  H24   C24  C15   120.57  3.000
 B96  C23   C24  C15   119.68  3.000
 B96  H253  C25  H252  108.17  3.000
 B96  H253  C25  H251  107.30  3.000
 B96  H252  C25  H251  107.32  3.000
 B96  H253  C25  C22   111.46  3.000
 B96  H252  C25  C22   111.61  3.000
 B96  H251  C25  C22   110.79  3.000
 B96  C42   O41  C6    119.47  3.000
 B96  H422  C42  H421  107.09  3.000
 B96  H422  C42  C43   109.19  3.000
 B96  H421  C42  C43   111.29  3.000
 B96  H422  C42  O41   110.62  3.000
 B96  H421  C42  O41   110.41  3.000
 B96  C43   C42  O41   108.24  3.000
 B96  H432  C43  H431  106.34  3.000
 B96  H432  C43  N44   108.33  3.000
 B96  H431  C43  N44   112.59  3.000
 B96  H432  C43  C42   108.69  3.000
 B96  H431  C43  C42   107.25  3.000
 B96  N44   C43  C42   113.35  3.000
 B96  C49   N44  C45   109.63  3.000
 B96  C49   N44  C43   113.35  3.000
 B96  C45   N44  C43   111.98  3.000
 B96  H452  C45  H451  107.12  3.000
 B96  H452  C45  C46   108.79  3.000
 B96  H451  C45  C46   109.33  3.000
 B96  H452  C45  N44   109.46  3.000
 B96  H451  C45  N44   112.03  3.000
 B96  C46   C45  N44   110.02  3.000
 B96  H462  C46  H461  107.97  3.000
 B96  H462  C46  O47   110.41  3.000
 B96  H461  C46  O47   107.50  3.000
 B96  H462  C46  C45   109.19  3.000
 B96  H461  C46  C45   110.13  3.000
 B96  O47   C46  C45   111.56  3.000
 B96  C48   O47  C46   110.69  3.000
 B96  H482  C48  H481  108.01  3.000
 B96  H482  C48  C49   109.01  3.000
 B96  H481  C48  C49   110.08  3.000
 B96  H482  C48  O47   110.45  3.000
 B96  H481  C48  O47   107.42  3.000
 B96  C49   C48  O47   111.80  3.000
 B96  H492  C49  H491  107.02  3.000
 B96  H492  C49  C48   109.68  3.000
 B96  H491  C49  C48   107.90  3.000
 B96  H492  C49  N44   111.63  3.000
 B96  H491  C49  N44   110.51  3.000
 B96  C48   C49  N44   109.99  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
 B96  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 B96  CONST_02  C34   C5   C4   C3    180.00   0.0  0
 B96  CONST_03  C32   C31  C4   C3    180.00   0.0  0
 B96  CONST_04  C6    C7   C8   C3      0.00   0.0  0
 B96  CONST_05  C7    C8   C3   C4      0.00   0.0  0
 B96  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 B96  CONST_07  C33   C34  C5   C4      0.00   0.0  0
 B96  CONST_08  C33   C32  C31  C4      0.00   0.0  0
 B96  CONST_09  C8    C3   C4   C5      0.00   0.0  0
 B96  CONST_10  C32   C31  C4   C5      0.00   0.0  0
 B96  CONST_11  C8    C7   C6   C5      0.00   0.0  0
 B96  CONST_12  C32   C33  C34  C5      0.00   0.0  0
 B96  CONST_13  C31   C4   C5   C6    180.00   0.0  0
 B96  CONST_14  C33   C34  C5   C6    180.00   0.0  0
 B96  CONST_15  C8    C3   C4   C31   180.00   0.0  0
 B96  CONST_16  C34   C5   C4   C31     0.00   0.0  0
 B96  CONST_17  C34   C33  C32  C31     0.00   0.0  0
 B96  CONST_18  C7    C6   C5   C34   180.00   0.0  0
 B96  CONST_19  N12   C13  C14  C10     0.00   0.0  0
 B96  CONST_20  C13   N12  N11  C10     0.00   0.0  0
 B96  CONST_23  N12   N11  C10  C14     0.00   0.0  0
 B96  CONST_24  C15   N11  C10  C14   180.00   0.0  0
 B96  CONST_25  N11   N12  C13  C14     0.00   0.0  0
 B96  CONST_26  N11   C10  C14  C13     0.00   0.0  0
 B96  CONST_27  C15   N11  N12  C13   180.00   0.0  0
 B96  CONST_30  C21   C20  C15  N11   180.00   0.0  0
 B96  CONST_31  C23   C24  C15  N11   180.00   0.0  0
 B96  CONST_32  C22   C21  C20  C15     0.00   0.0  0
 B96  CONST_33  C22   C23  C24  C15     0.00   0.0  0
 B96  CONST_34  C23   C24  C15  C20     0.00   0.0  0
 B96  CONST_35  C23   C22  C21  C20     0.00   0.0  0
 B96  CONST_36  C24   C15  C20  C21     0.00   0.0  0
 B96  CONST_37  C24   C23  C22  C21     0.00   0.0  0
 B96  CONST_38  C5    C4   C3   N2    180.00   0.0  0
 B96  CONST_39  C31   C4   C3   N2      0.00   0.0  0
 B96  CONST_40  C7    C8   C3   N2    180.00   0.0  0
 B96  CONST_41  O41   C6   C5   C4    180.00   0.0  0
 B96  CONST_42  O41   C6   C5   C34     0.00   0.0  0
 B96  CONST_43  O41   C6   C7   C8    180.00   0.0  0
 B96  CONST_44  C13   C14  C10  N9    180.00   0.0  0
 B96  CONST_45  N12   N11  C10  N9    180.00   0.0  0
 B96  CONST_46  C15   N11  C10  N9      0.00   0.0  0
 B96  CONST_47  C16   C13  C14  C10   180.00   0.0  0
 B96  CONST_48  C16   C13  N12  N11   180.00   0.0  0
 B96  CONST_49  C25   C22  C21  C20   180.00   0.0  0
 B96  CONST_50  C25   C22  C23  C24   180.00   0.0  0
 B96  CONST_51  H31   C31  C4   C3      0.00   0.0  0
 B96  CONST_52  H7    C7   C8   C3    180.00   0.0  0
 B96  CONST_53  H8    C8   C3   C4    180.00   0.0  0
 B96  CONST_54  H34   C34  C5   C4    180.00   0.0  0
 B96  CONST_55  H32   C32  C31  C4    180.00   0.0  0
 B96  CONST_56  H33   C33  C34  C5    180.00   0.0  0
 B96  CONST_57  H14   C14  C13  N12   180.00   0.0  0
 B96  CONST_58  H20   C20  C15  N11     0.00   0.0  0
 B96  CONST_59  H24   C24  C15  N11     0.00   0.0  0
 B96  CONST_60  H21   C21  C20  C15   180.00   0.0  0
 B96  CONST_61  H23   C23  C24  C15   180.00   0.0  0
 B96  CONST_64  C14   C10  N9   C1      0.00   0.0  0
 B96  CONST_65  N11   C10  N9   C1    180.00   0.0  0
 B96  CONST_68  C3    N2   C1   O1      0.00   0.0  0
 B96  CONST_69  C10   N9   C1   O1      0.00   0.0  0
 B96  CONST_70  C10   N9   C1   N2    180.00   0.0  0
 B96  CONST_71  N9    C1   N2   C3    180.00   0.0  0
 B96  Var_01    O47   C46  C45  N44    57.57  30.0  1
 B96  Var_02    O47   C48  C49  N44   -57.13  30.0  1
 B96  Var_03    C48   C49  N44  C45    56.71  30.0  1
 B96  Var_04    C49   N44  C45  C46   -57.00  30.0  1
 B96  Var_05    C49   C48  O47  C46    56.97  30.0  1
 B96  Var_06    C17   C16  C13  C14   176.47  30.0  2
 B96  Var_07    C45   N44  C43  C42  -165.28  30.0  3
 B96  Var_08    H251  C25  C22  C21    88.94  30.0  2
 B96  Var_09    C43   C42  O41  C6   -170.39  30.0  3
 B96  Var_10    N44   C43  C42  O41    61.30  30.0  3
 B96  Var_11    H171  C17  C16  C13  -179.75  30.0  3
 B96  Var_12    H181  C18  C16  C13   -60.01  30.0  3
 B96  Var_13    H191  C19  C16  C13    62.63  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
 B96  plan-1  N9   0.020
 B96  plan-1  C10  0.020
 B96  plan-1  C14  0.020
 B96  plan-1  C13  0.020
 B96  plan-1  N12  0.020
 B96  plan-1  N11  0.020
 B96  plan-1  C15  0.020
 B96  plan-1  C16  0.020
 B96  plan-1  H14  0.020
 B96  plan-2  N11  0.020
 B96  plan-2  C15  0.020
 B96  plan-2  C20  0.020
 B96  plan-2  C21  0.020
 B96  plan-2  C22  0.020
 B96  plan-2  C23  0.020
 B96  plan-2  C24  0.020
 B96  plan-2  C25  0.020
 B96  plan-2  H20  0.020
 B96  plan-2  H21  0.020
 B96  plan-2  H23  0.020
 B96  plan-2  H24  0.020
 B96  plan-3  N2   0.020
 B96  plan-3  C3   0.020
 B96  plan-3  C4   0.020
 B96  plan-3  C5   0.020
 B96  plan-3  C6   0.020
 B96  plan-3  C31  0.020
 B96  plan-3  C32  0.020
 B96  plan-3  C33  0.020
 B96  plan-3  C34  0.020
 B96  plan-3  C7   0.020
 B96  plan-3  C8   0.020
 B96  plan-3  O41  0.020
 B96  plan-3  H31  0.020
 B96  plan-3  H32  0.020
 B96  plan-3  H33  0.020
 B96  plan-3  H34  0.020
 B96  plan-3  H7   0.020
 B96  plan-3  H8   0.020
 B96  plan-4  C1   0.020
 B96  plan-4  O1   0.020
 B96  plan-4  N2   0.020
 B96  plan-4  C3   0.020
 B96  plan-4  N9   0.020
 B96  plan-4  C10  0.020
 B96  plan-4  H2   0.020
 B96  plan-4  H9   0.020

