# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:44:56 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)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
 R24  R24  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea  ligand  69  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R24
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
 R24  C1    C  CR6    0   0.276  -7.5672  -0.6717  -0.6035
 R24  C2    C  CR16   0  -0.281  -7.9425   0.6187  -0.1896
 R24  C3    C  CR16   0  -0.293  -7.0224   1.3932   0.4522
 R24  C4    C  CR16   0  -0.350  -6.3149  -1.1747  -0.3646
 R24  C5    C  CR66   0   0.013  -5.3665  -0.3960   0.3185
 R24  C6    C  CR66   0   0.207  -5.7131   0.9234   0.7150
 R24  C8    C  CR6    0   0.458  -4.0426  -0.8684   0.6179
 R24  C10   C  CR16   0  -0.408  -3.1845   0.0299   1.2298
 R24  C11   C  CR16   0  -0.075  -3.6449   1.3079   1.5523
 R24  C12   C  CR6    0   0.370  -2.4474  -2.7461   0.3741
 R24  C13   C  CR16   0  -0.369  -1.3087  -2.0636  -0.0418
 R24  C14   C  CR6    0   0.379  -0.0647  -2.6804   0.0430
 R24  C15   C  CR16   0  -0.345   0.0284  -4.0047   0.4673
 R24  N38   N  N      1   0.327  -8.5298  -1.4920  -1.3149
 R24  O40   O  O      0  -0.377  -9.6299  -1.0293  -1.5085
 R24  O39   O  O     -1  -0.383  -8.1910  -2.5952  -1.6772
 R24  N7    N  N      0  -0.455  -4.8549   1.7632   1.3266
 R24  N9    N  NH1    0  -0.799  -3.7114  -2.1508   0.3103
 R24  C17   C  CR16   0  -0.351  -2.3578  -4.0707   0.7971
 R24  C16   C  CR16   0  -0.238  -1.1209  -4.6934   0.8196
 R24  N18   N  NH1    0  -0.790   1.1070  -2.0232  -0.3438
 R24  C19   C  C      0   0.723   1.3863  -0.7067  -0.0896
 R24  O20   O  O      0  -0.478   0.6214   0.0663   0.4510
 R24  N21   N  NH1    0  -0.793   2.6370  -0.3451  -0.5213
 R24  C22   C  CR5    0   0.644   3.1801   0.9112  -0.3407
 R24  C26   C  CR15   0  -0.544   2.6221   2.1625  -0.2308
 R24  C25   C  CR5    0   0.353   3.7286   3.0379  -0.1543
 R24  C27   C  CT     0  -0.189   3.6913   4.5349   0.0061
 R24  C29   C  CH3    0  -0.630   3.2033   4.8655   1.4226
 R24  C30   C  CH3    0  -0.636   5.0779   5.1421  -0.2063
 R24  C28   C  CH3    0  -0.638   2.7189   5.1347  -1.0154
 R24  N24   N  N      0  -0.317   4.8629   2.3753  -0.2135
 R24  N23   N  NR5    0  -0.448   4.5266   1.0775  -0.3072
 R24  C31   C  CR6    0   0.276   5.5325   0.0895  -0.3813
 R24  C32   C  CR16   0  -0.257   6.5727   0.2348  -1.2922
 R24  C33   C  CR16   0  -0.295   7.5678  -0.7259  -1.3553
 R24  C34   C  CR6    0   0.098   7.5435  -1.8509  -0.5308
 R24  C37   C  CH3    0  -0.720   8.6365  -2.8765  -0.5988
 R24  C35   C  CR16   0  -0.296   6.4910  -1.9780   0.3713
 R24  C36   C  CR16   0  -0.281   5.4966  -1.0141   0.4608
 R24  H2    H  HCR6   0   0.298  -8.9351   0.9986  -0.3808
 R24  H3    H  HCR6   0   0.278  -7.2759   2.3944   0.7732
 R24  H4    H  HCR6   0   0.293  -6.0696  -2.1622  -0.7280
 R24  H10   H  HCR6   0   0.296  -2.1710  -0.2335   1.4918
 R24  H11   H  HCR6   0   0.270  -2.9588   1.9883   2.0457
 R24  H13   H  HCR6   0   0.295  -1.3938  -1.0660  -0.4445
 R24  H15   H  HCR6   0   0.270   0.9948  -4.4898   0.5273
 R24  HN9   H  HNH1   0   0.420  -4.4719  -2.8029   0.2061
 R24  H17   H  HCR6   0   0.270  -3.2485  -4.6040   1.1051
 R24  H16   H  HCR6   0   0.266  -1.0468  -5.7237   1.1413
 R24  HN18  H  HNH1   0   0.412   1.8786  -2.6276  -0.5837
 R24  HN21  H  HNH1   0   0.421   3.2004  -1.0222  -1.0151
 R24  H26   H  HCR5   0   0.267   1.5759   2.4111  -0.2253
 R24  H29   H  HCH3   0   0.228   3.8842   4.4671   2.1769
 R24  H29A  H  HCH3   0   0.226   3.1422   5.9471   1.5613
 R24  H29B  H  HCH3   0   0.228   2.2128   4.4485   1.6118
 R24  H30   H  HCH3   0   0.225   5.4563   4.9377  -1.2089
 R24  H30A  H  HCH3   0   0.225   5.0281   6.2251  -0.0807
 R24  H30B  H  HCH3   0   0.227   5.8042   4.7557   0.5088
 R24  H28   H  HCH3   0   0.227   1.6983   4.7789  -0.8642
 R24  H28A  H  HCH3   0   0.229   2.7021   6.2227  -0.9244
 R24  H28B  H  HCH3   0   0.229   3.0130   4.8863  -2.0365
 R24  H32   H  HCR6   0   0.269   6.5993   1.0953  -1.9476
 R24  H33   H  HCR6   0   0.257   8.3729  -0.6028  -2.0699
 R24  H37   H  HCH3   0   0.252   9.5175  -2.5420  -0.0470
 R24  H37A  H  HCH3   0   0.246   8.3221  -3.8261  -0.1682
 R24  H37B  H  HCH3   0   0.247   8.9513  -3.0569  -1.6264
 R24  H35   H  HCR6   0   0.257   6.4499  -2.8370   1.0296
 R24  H36   H  HCR6   0   0.281   4.7092  -1.1223   1.1955

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
 R24  C1   C2    aromatic  1.406  0.020  1.406
 R24  C2   C3    aromatic  1.363  0.020  1.363
 R24  C4   C1    aromatic  1.370  0.020  1.370
 R24  C4   C5    aromatic  1.404  0.020  1.404
 R24  C5   C6    aromatic  1.421  0.020  1.421
 R24  C6   C3    aromatic  1.416  0.020  1.416
 R24  C6   N7    aromatic  1.348  0.020  1.348
 R24  C8   C5    aromatic  1.437  0.020  1.437
 R24  C8   C10   aromatic  1.385  0.020  1.385
 R24  C10  C11   aromatic  1.396  0.020  1.396
 R24  C11  N7    aromatic  1.312  0.020  1.312
 R24  C12  N9    single    1.399  0.020  1.399
 R24  C12  C17   aromatic  1.393  0.020  1.393
 R24  C13  C12   aromatic  1.391  0.020  1.391
 R24  C14  C13   aromatic  1.391  0.020  1.391
 R24  C14  C15   aromatic  1.394  0.020  1.394
 R24  C15  C16   aromatic  1.385  0.020  1.385
 R24  N38  C1    single    1.451  0.020  1.451
 R24  N38  O40   double    1.209  0.020  1.209
 R24  O39  N38   single    1.210  0.020  1.210
 R24  N9   C8    single    1.360  0.020  1.360
 R24  C16  C17   aromatic  1.385  0.020  1.385
 R24  N18  C14   single    1.398  0.020  1.398
 R24  N18  C19   single    1.370  0.020  1.370
 R24  C19  O20   double    1.215  0.020  1.215
 R24  N21  C19   single    1.372  0.020  1.372
 R24  C22  N21   single    1.381  0.020  1.381
 R24  C22  C26   aromatic  1.374  0.020  1.374
 R24  C25  C26   aromatic  1.413  0.020  1.413
 R24  C25  C27   single    1.506  0.020  1.506
 R24  C27  C29   single    1.534  0.020  1.534
 R24  C27  C30   single    1.529  0.020  1.529
 R24  C28  C27   single    1.533  0.020  1.533
 R24  N24  C25   aromatic  1.315  0.020  1.315
 R24  N23  C22   aromatic  1.357  0.020  1.357
 R24  N23  N24   aromatic  1.344  0.020  1.344
 R24  C31  N23   single    1.412  0.020  1.412
 R24  C32  C31   aromatic  1.390  0.020  1.390
 R24  C33  C32   aromatic  1.385  0.020  1.385
 R24  C34  C33   aromatic  1.395  0.020  1.395
 R24  C34  C35   aromatic  1.392  0.020  1.392
 R24  C37  C34   single    1.500  0.020  1.500
 R24  C35  C36   aromatic  1.388  0.020  1.388
 R24  C36  C31   aromatic  1.389  0.020  1.389
 R24  C2   H2    single    0.930  0.020  1.080
 R24  C3   H3    single    0.930  0.020  1.080
 R24  C4   H4    single    0.930  0.020  1.080
 R24  C10  H10   single    0.930  0.020  1.080
 R24  C11  H11   single    0.930  0.020  1.080
 R24  C13  H13   single    0.930  0.020  1.080
 R24  C15  H15   single    0.930  0.020  1.080
 R24  N9   HN9   single    0.860  0.020  1.020
 R24  C17  H17   single    0.930  0.020  1.080
 R24  C16  H16   single    0.930  0.020  1.080
 R24  N18  HN18  single    0.860  0.020  1.020
 R24  N21  HN21  single    0.860  0.020  1.020
 R24  C26  H26   single    0.930  0.020  1.080
 R24  C29  H29   single    0.970  0.020  1.090
 R24  C29  H29A  single    0.970  0.020  1.090
 R24  C29  H29B  single    0.970  0.020  1.090
 R24  C30  H30   single    0.970  0.020  1.090
 R24  C30  H30A  single    0.970  0.020  1.090
 R24  C30  H30B  single    0.970  0.020  1.090
 R24  C28  H28   single    0.970  0.020  1.090
 R24  C28  H28A  single    0.970  0.020  1.090
 R24  C28  H28B  single    0.970  0.020  1.090
 R24  C32  H32   single    0.930  0.020  1.080
 R24  C33  H33   single    0.930  0.020  1.080
 R24  C37  H37   single    0.970  0.020  1.090
 R24  C37  H37A  single    0.970  0.020  1.090
 R24  C37  H37B  single    0.970  0.020  1.090
 R24  C35  H35   single    0.930  0.020  1.080
 R24  C36  H36   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
 R24  N38   C1   C4    118.95  3.000
 R24  N38   C1   C2    119.08  3.000
 R24  C4    C1   C2    121.97  3.000
 R24  H2    C2   C3    120.26  3.000
 R24  H2    C2   C1    121.07  3.000
 R24  C3    C2   C1    118.67  3.000
 R24  H3    C3   C6    117.96  3.000
 R24  H3    C3   C2    120.49  3.000
 R24  C6    C3   C2    121.54  3.000
 R24  H4    C4   C5    121.13  3.000
 R24  H4    C4   C1    118.97  3.000
 R24  C5    C4   C1    119.89  3.000
 R24  C8    C5   C6    118.15  3.000
 R24  C8    C5   C4    122.77  3.000
 R24  C6    C5   C4    119.07  3.000
 R24  N7    C6   C5    123.37  3.000
 R24  N7    C6   C3    117.81  3.000
 R24  C5    C6   C3    118.82  3.000
 R24  N9    C8   C10   124.11  3.000
 R24  N9    C8   C5    119.16  3.000
 R24  C10   C8   C5    116.72  3.000
 R24  H10   C10  C11   118.48  3.000
 R24  H10   C10  C8    122.06  3.000
 R24  C11   C10  C8    119.44  3.000
 R24  H11   C11  N7    116.34  3.000
 R24  H11   C11  C10   118.07  3.000
 R24  N7    C11  C10   125.59  3.000
 R24  C17   C12  N9    118.46  3.000
 R24  C17   C12  C13   120.30  3.000
 R24  N9    C12  C13   121.15  3.000
 R24  H13   C13  C14   120.21  3.000
 R24  H13   C13  C12   120.03  3.000
 R24  C14   C13  C12   119.75  3.000
 R24  N18   C14  C15   118.36  3.000
 R24  N18   C14  C13   121.61  3.000
 R24  C15   C14  C13   119.98  3.000
 R24  H15   C15  C16   120.24  3.000
 R24  H15   C15  C14   120.14  3.000
 R24  C16   C15  C14   119.63  3.000
 R24  O39   N38  O40   123.78  3.000
 R24  O39   N38  C1    118.47  3.000
 R24  O40   N38  C1    117.76  3.000
 R24  C11   N7   C6    116.68  3.000
 R24  HN9   N9   C12   114.30  3.000
 R24  HN9   N9   C8    116.75  3.000
 R24  C12   N9   C8    127.68  3.000
 R24  H17   C17  C16   120.57  3.000
 R24  H17   C17  C12   120.11  3.000
 R24  C16   C17  C12   119.33  3.000
 R24  H16   C16  C17   119.62  3.000
 R24  H16   C16  C15   119.49  3.000
 R24  C17   C16  C15   120.88  3.000
 R24  HN18  N18  C19   117.64  3.000
 R24  HN18  N18  C14   115.16  3.000
 R24  C19   N18  C14   124.85  3.000
 R24  N21   C19  O20   123.14  3.000
 R24  N21   C19  N18   112.39  3.000
 R24  O20   C19  N18   124.47  3.000
 R24  HN21  N21  C22   117.04  3.000
 R24  HN21  N21  C19   119.07  3.000
 R24  C22   N21  C19   123.88  3.000
 R24  N23   C22  C26   106.81  3.000
 R24  N23   C22  N21   120.34  3.000
 R24  C26   C22  N21   132.78  3.000
 R24  H26   C26  C25   128.20  3.000
 R24  H26   C26  C22   127.29  3.000
 R24  C25   C26  C22   104.50  3.000
 R24  N24   C25  C27   121.80  3.000
 R24  N24   C25  C26   111.16  3.000
 R24  C27   C25  C26   127.03  3.000
 R24  C28   C27  C30   109.12  3.000
 R24  C28   C27  C29   109.22  3.000
 R24  C30   C27  C29   109.34  3.000
 R24  C28   C27  C25   109.50  3.000
 R24  C30   C27  C25   110.95  3.000
 R24  C29   C27  C25   108.69  3.000
 R24  H29B  C29  H29A  107.80  3.000
 R24  H29B  C29  H29   107.88  3.000
 R24  H29A  C29  H29   107.98  3.000
 R24  H29B  C29  C27   111.49  3.000
 R24  H29A  C29  C27   110.39  3.000
 R24  H29   C29  C27   111.16  3.000
 R24  H30B  C30  H30A  107.86  3.000
 R24  H30B  C30  H30   107.78  3.000
 R24  H30A  C30  H30   107.90  3.000
 R24  H30B  C30  C27   111.87  3.000
 R24  H30A  C30  C27   109.68  3.000
 R24  H30   C30  C27   111.59  3.000
 R24  H28B  C28  H28A  108.00  3.000
 R24  H28B  C28  H28   107.90  3.000
 R24  H28A  C28  H28   107.39  3.000
 R24  H28B  C28  C27   111.32  3.000
 R24  H28A  C28  C27   110.13  3.000
 R24  H28   C28  C27   111.93  3.000
 R24  N23   N24  C25   105.89  3.000
 R24  C31   N23  N24   120.07  3.000
 R24  C31   N23  C22   128.30  3.000
 R24  N24   N23  C22   111.62  3.000
 R24  C36   C31  C32   119.98  3.000
 R24  C36   C31  N23   120.39  3.000
 R24  C32   C31  N23   119.63  3.000
 R24  H32   C32  C33   120.43  3.000
 R24  H32   C32  C31   119.89  3.000
 R24  C33   C32  C31   119.67  3.000
 R24  H33   C33  C34   119.63  3.000
 R24  H33   C33  C32   119.02  3.000
 R24  C34   C33  C32   121.34  3.000
 R24  C35   C34  C37   121.18  3.000
 R24  C37   C34  C33   120.79  3.000
 R24  C35   C34  C33   118.02  3.000
 R24  H37B  C37  H37A  108.18  3.000
 R24  H37B  C37  H37   107.10  3.000
 R24  H37A  C37  H37   107.48  3.000
 R24  H37B  C37  C34   111.49  3.000
 R24  H37A  C37  C34   111.58  3.000
 R24  H37   C37  C34   110.82  3.000
 R24  H35   C35  C36   118.98  3.000
 R24  H35   C35  C34   119.67  3.000
 R24  C36   C35  C34   121.34  3.000
 R24  H36   C36  C35   119.71  3.000
 R24  H36   C36  C31   120.66  3.000
 R24  C35   C36  C31   119.63  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
 R24  CONST_01  C6   C3   C2   C1     0.00   0.0  0
 R24  CONST_02  C6   C5   C4   C1     0.00   0.0  0
 R24  CONST_03  C8   C5   C4   C1   180.00   0.0  0
 R24  CONST_04  C5   C4   C1   C2     0.00   0.0  0
 R24  CONST_05  C5   C6   C3   C2     0.00   0.0  0
 R24  CONST_06  N7   C6   C3   C2   180.00   0.0  0
 R24  CONST_07  C4   C1   C2   C3     0.00   0.0  0
 R24  CONST_08  C4   C5   C6   C3     0.00   0.0  0
 R24  CONST_09  C8   C5   C6   C3   180.00   0.0  0
 R24  CONST_10  C11  N7   C6   C3   180.00   0.0  0
 R24  CONST_11  N7   C6   C5   C4   180.00   0.0  0
 R24  CONST_12  C10  C8   C5   C4   180.00   0.0  0
 R24  CONST_13  C11  N7   C6   C5     0.00   0.0  0
 R24  CONST_14  C11  C10  C8   C5     0.00   0.0  0
 R24  CONST_15  C10  C8   C5   C6     0.00   0.0  0
 R24  CONST_16  C10  C11  N7   C6     0.00   0.0  0
 R24  CONST_17  N7   C6   C5   C8     0.00   0.0  0
 R24  CONST_18  N7   C11  C10  C8     0.00   0.0  0
 R24  CONST_19  C15  C16  C17  C12    0.00   0.0  0
 R24  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 R24  CONST_21  C16  C17  C12  C13    0.00   0.0  0
 R24  CONST_22  C16  C15  C14  C13    0.00   0.0  0
 R24  CONST_23  C17  C12  C13  C14    0.00   0.0  0
 R24  CONST_24  C17  C16  C15  C14    0.00   0.0  0
 R24  CONST_25  N24  C25  C26  C22    0.00   0.0  0
 R24  CONST_26  C25  N24  N23  C22    0.00   0.0  0
 R24  CONST_29  N24  N23  C22  C26    0.00   0.0  0
 R24  CONST_30  C31  N23  C22  C26  180.00   0.0  0
 R24  CONST_31  N23  N24  C25  C26    0.00   0.0  0
 R24  CONST_32  N23  C22  C26  C25    0.00   0.0  0
 R24  CONST_33  C31  N23  N24  C25  180.00   0.0  0
 R24  CONST_36  C33  C32  C31  N23  180.00   0.0  0
 R24  CONST_37  C35  C36  C31  N23  180.00   0.0  0
 R24  CONST_38  C34  C33  C32  C31    0.00   0.0  0
 R24  CONST_39  C34  C35  C36  C31    0.00   0.0  0
 R24  CONST_40  C35  C36  C31  C32    0.00   0.0  0
 R24  CONST_41  C35  C34  C33  C32    0.00   0.0  0
 R24  CONST_42  C36  C31  C32  C33    0.00   0.0  0
 R24  CONST_43  C36  C35  C34  C33    0.00   0.0  0
 R24  CONST_44  N38  C1   C2   C3   180.00   0.0  0
 R24  CONST_45  N9   C8   C5   C4     0.00   0.0  0
 R24  CONST_46  N38  C1   C4   C5   180.00   0.0  0
 R24  CONST_47  N9   C8   C5   C6   180.00   0.0  0
 R24  CONST_48  N9   C8   C10  C11  180.00   0.0  0
 R24  CONST_49  N18  C14  C13  C12  180.00   0.0  0
 R24  CONST_50  N9   C12  C13  C14  180.00   0.0  0
 R24  CONST_51  C16  C17  C12  N9   180.00   0.0  0
 R24  CONST_52  N18  C14  C15  C16  180.00   0.0  0
 R24  CONST_53  C25  C26  C22  N21  180.00   0.0  0
 R24  CONST_54  N24  N23  C22  N21  180.00   0.0  0
 R24  CONST_55  C31  N23  C22  N21    0.00   0.0  0
 R24  CONST_56  C27  C25  C26  C22  180.00   0.0  0
 R24  CONST_57  N23  N24  C25  C27  180.00   0.0  0
 R24  CONST_58  C37  C34  C33  C32  180.00   0.0  0
 R24  CONST_59  C36  C35  C34  C37  180.00   0.0  0
 R24  CONST_60  H3   C3   C2   C1   180.00   0.0  0
 R24  CONST_61  H4   C4   C1   C2   180.00   0.0  0
 R24  CONST_62  H2   C2   C1   C4   180.00   0.0  0
 R24  CONST_63  H10  C10  C8   C5   180.00   0.0  0
 R24  CONST_64  H11  C11  N7   C6   180.00   0.0  0
 R24  CONST_65  H16  C16  C17  C12  180.00   0.0  0
 R24  CONST_66  H17  C17  C12  C13  180.00   0.0  0
 R24  CONST_67  H15  C15  C14  C13  180.00   0.0  0
 R24  CONST_68  H13  C13  C14  C15  180.00   0.0  0
 R24  CONST_69  H26  C26  C25  N24  180.00   0.0  0
 R24  CONST_70  H32  C32  C31  N23    0.00   0.0  0
 R24  CONST_71  H36  C36  C31  N23    0.00   0.0  0
 R24  CONST_72  H33  C33  C32  C31  180.00   0.0  0
 R24  CONST_73  H35  C35  C36  C31  180.00   0.0  0
 R24  CONST_74  O40  N38  C1   C2     0.00   0.0  0
 R24  CONST_75  O39  N38  C1   C2   180.00   0.0  0
 R24  CONST_76  O40  N38  C1   C4   180.00   0.0  0
 R24  CONST_77  O39  N38  C1   C4     0.00   0.0  0
 R24  CONST_84  O20  C19  N18  C14    0.00   0.0  0
 R24  CONST_85  C22  N21  C19  O20    0.00   0.0  0
 R24  CONST_86  N21  C19  N18  C14  180.00   0.0  0
 R24  CONST_87  C22  N21  C19  N18  180.00   0.0  0
 R24  Var_01    C12  N9   C8   C5   171.81  30.0  1
 R24  Var_02    C17  C12  N9   C8   142.53  30.0  3
 R24  Var_03    C29  C27  C25  C26   70.01  30.0  2
 R24  Var_04    H37  C37  C34  C33   79.64  30.0  2
 R24  Var_05    H29  C29  C27  C25   61.58  30.0  3
 R24  Var_06    H30  C30  C27  C25   60.76  30.0  3
 R24  Var_07    H28  C28  C27  C25   61.98  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
 R24  plan-1  N21   0.020
 R24  plan-1  C22   0.020
 R24  plan-1  C26   0.020
 R24  plan-1  C25   0.020
 R24  plan-1  C27   0.020
 R24  plan-1  N24   0.020
 R24  plan-1  N23   0.020
 R24  plan-1  C31   0.020
 R24  plan-1  H26   0.020
 R24  plan-2  C12   0.020
 R24  plan-2  C13   0.020
 R24  plan-2  C14   0.020
 R24  plan-2  C15   0.020
 R24  plan-2  N9    0.020
 R24  plan-2  C17   0.020
 R24  plan-2  C16   0.020
 R24  plan-2  N18   0.020
 R24  plan-2  H13   0.020
 R24  plan-2  H15   0.020
 R24  plan-2  H17   0.020
 R24  plan-2  H16   0.020
 R24  plan-3  N23   0.020
 R24  plan-3  C31   0.020
 R24  plan-3  C32   0.020
 R24  plan-3  C33   0.020
 R24  plan-3  C34   0.020
 R24  plan-3  C37   0.020
 R24  plan-3  C35   0.020
 R24  plan-3  C36   0.020
 R24  plan-3  H32   0.020
 R24  plan-3  H33   0.020
 R24  plan-3  H35   0.020
 R24  plan-3  H36   0.020
 R24  plan-4  C1    0.020
 R24  plan-4  C2    0.020
 R24  plan-4  C3    0.020
 R24  plan-4  C4    0.020
 R24  plan-4  C5    0.020
 R24  plan-4  C6    0.020
 R24  plan-4  C8    0.020
 R24  plan-4  C10   0.020
 R24  plan-4  C11   0.020
 R24  plan-4  N38   0.020
 R24  plan-4  N7    0.020
 R24  plan-4  N9    0.020
 R24  plan-4  H2    0.020
 R24  plan-4  H3    0.020
 R24  plan-4  H4    0.020
 R24  plan-4  H10   0.020
 R24  plan-4  H11   0.020
 R24  plan-5  C14   0.020
 R24  plan-5  N18   0.020
 R24  plan-5  C19   0.020
 R24  plan-5  O20   0.020
 R24  plan-5  N21   0.020
 R24  plan-5  C22   0.020
 R24  plan-5  HN18  0.020
 R24  plan-5  HN21  0.020
 R24  plan-6  C1    0.020
 R24  plan-6  N38   0.020
 R24  plan-6  O40   0.020
 R24  plan-6  O39   0.020

