# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:05:50 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(cc4)C(=O)Nc5ccccc5Cl)n3)cc2
#
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
 45B  45B  4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl}amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl)benzamide  ligand  72  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_45B
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
 45B  CL1   CL  CL    0  -0.112    5.7517   3.7742   0.4991
 45B  C13   C   CR6   0  -0.123    7.4750   3.7189   0.3039
 45B  C12   C   CR16  0  -0.214    8.1862   4.9067   0.3151
 45B  C11   C   CR16  0  -0.270    9.5610   4.8819   0.1394
 45B  C10   C   CR16  0  -0.245   10.2087   3.6669  -0.0283
 45B  C9    C   CR16  0  -0.296    9.4955   2.4785  -0.0217
 45B  C8    C   CR6   0   0.431    8.1101   2.4846   0.1363
 45B  N1    N   NH1   0  -0.754    7.3451   1.3158   0.1641
 45B  C7    C   C     0   0.516    7.5276   0.2086  -0.6068
 45B  O2    O   O     0  -0.456    8.5021   0.0400  -1.3179
 45B  C6    C   CR6   0  -0.052    6.4416  -0.8034  -0.5159
 45B  C4    C   CR16  0  -0.254    6.7492  -2.1394  -0.7734
 45B  C3    C   CR16  0  -0.350    5.7730  -3.1100  -0.7206
 45B  C14   C   CR16  0  -0.273    5.1177  -0.4773  -0.2377
 45B  C15   C   CR16  0  -0.298    4.1222  -1.4395  -0.1960
 45B  C2    C   CR6   0   0.376    4.4422  -2.7785  -0.4315
 45B  N5    N   NH1   0  -0.779    3.5399  -3.8323  -0.4064
 45B  C1    C   CR6   0   0.456    2.1958  -3.8454  -0.2213
 45B  N6    N   N     0  -0.527    1.5145  -2.7396  -0.0076
 45B  C16   C   CR6   0   0.310    1.5095  -5.0751  -0.2636
 45B  F4    F   F     0  -0.304    2.1934  -6.2111  -0.4809
 45B  C17   C   CR16  0  -0.137    0.1600  -5.0699  -0.0851
 45B  N4    N   N     0  -0.479   -0.5244  -3.9423   0.1276
 45B  C5    C   CR6   0   0.628    0.1882  -2.8290   0.1559
 45B  N8    N   NH1   0  -0.773   -0.4139  -1.6264   0.3690
 45B  C     C   CR6   0   0.349   -1.7491  -1.2788   0.5417
 45B  C30   C   CR16  0  -0.346   -2.0115   0.0749   0.7916
 45B  C29   C   CR16  0  -0.284   -3.3041   0.5280   0.9649
 45B  C20   C   CR6   0   0.163   -4.3894  -0.3430   0.8990
 45B  C19   C   CR16  0  -0.308   -4.1214  -1.6818   0.6567
 45B  C18   C   CR16  0  -0.300   -2.8284  -2.1602   0.4799
 45B  C21   C   CH2   0  -0.720   -5.7912   0.1522   1.0861
 45B  C22   C   C     0   0.573   -6.3255   0.8550  -0.1562
 45B  O1    O   O     0  -0.487   -5.6398   0.9593  -1.1618
 45B  N     N   NT    0  -0.467   -7.5768   1.3627  -0.0840
 45B  C28   C   CH2   0  -0.307   -8.1647   2.0696  -1.2080
 45B  C27   C   CH2   0  -0.308   -9.4843   1.4292  -1.6113
 45B  N2    N   NT    0  -0.449  -10.3727   1.3402  -0.4676
 45B  C24   C   CH2   0  -0.307   -9.7869   0.6301   0.6510
 45B  C23   C   CH2   0  -0.307   -8.4651   1.2708   1.0579
 45B  C25   C   C     0   0.520  -11.5899   1.9320  -0.4730
 45B  O3    O   O     0  -0.505  -12.0106   2.5376  -1.4505
 45B  C26   C   CH3   0  -0.808  -12.4245   1.8135   0.7810
 45B  H12   H   HCR6  0   0.283    7.6655   5.8444   0.4528
 45B  H11   H   HCR6  0   0.269   10.1187   5.8083   0.1385
 45B  H10   H   HCR6  0   0.267   11.2826   3.6367  -0.1531
 45B  H9    H   HCR6  0   0.280   10.0207   1.5424  -0.1287
 45B  HN1   H   HNH1  0   0.412    6.5317   1.3352   0.7594
 45B  H4    H   HCR6  0   0.267    7.7655  -2.4270  -1.0071
 45B  H3    H   HCR6  0   0.279    6.0393  -4.1429  -0.9109
 45B  H14   H   HCR6  0   0.248    4.8161   0.5511  -0.0782
 45B  H15   H   HCR6  0   0.302    3.1085  -1.1433   0.0118
 45B  HN5   H   HNH1  0   0.425    3.9551  -4.7348  -0.5832
 45B  H17   H   HCR6  0   0.293   -0.4015  -5.9975  -0.1119
 45B  HN8   H   HNH1  0   0.412    0.2366  -0.8562   0.3905
 45B  H30   H   HCR6  0   0.265   -1.1889   0.7786   0.8488
 45B  H29   H   HCR6  0   0.249   -3.4667   1.5815   1.1597
 45B  H19   H   HCR6  0   0.247   -4.9406  -2.3896   0.6041
 45B  H18   H   HCR6  0   0.282   -2.6679  -3.2101   0.2992
 45B  H21   H   HCH2  0   0.291   -6.4474  -0.6833   1.3445
 45B  H21A  H   HCH2  0   0.292   -5.8365   0.8421   1.9343
 45B  H28   H   HCH2  0   0.248   -8.3357   3.1135  -0.9250
 45B  H28A  H   HCH2  0   0.272   -7.4765   2.0587  -2.0482
 45B  H27   H   HCH2  0   0.272   -9.9547   2.0154  -2.3955
 45B  H27A  H   HCH2  0   0.248   -9.3004   0.4240  -2.0046
 45B  H24   H   HCH2  0   0.283  -10.4552   0.6219   1.5070
 45B  H24A  H   HCH2  0   0.252   -9.6108  -0.4117   0.3642
 45B  H23   H   HCH2  0   0.284   -8.0223   0.6849   1.8577
 45B  H23A  H   HCH2  0   0.252   -8.6536   2.2746   1.4533
 45B  H26   H   HCH3  0   0.266  -11.9388   2.2867   1.6351
 45B  H26A  H   HCH3  0   0.270  -13.3794   2.3059   0.6163
 45B  H26B  H   HCH3  0   0.267  -12.6152   0.7737   1.0475

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
 45B  CL1  C13   single    1.735  0.020  1.735
 45B  C13  C12   aromatic  1.384  0.020  1.384
 45B  C13  C8    aromatic  1.398  0.020  1.398
 45B  C12  C11   aromatic  1.386  0.020  1.386
 45B  C11  C10   aromatic  1.387  0.020  1.387
 45B  C10  C9    aromatic  1.386  0.020  1.386
 45B  C9   C8    aromatic  1.394  0.020  1.394
 45B  C8   N1    single    1.397  0.020  1.397
 45B  N1   C7    single    1.361  0.020  1.361
 45B  C7   O2    double    1.218  0.020  1.218
 45B  C7   C6    single    1.487  0.020  1.487
 45B  C6   C4    aromatic  1.395  0.020  1.395
 45B  C6   C14   aromatic  1.392  0.020  1.392
 45B  C4   C3    aromatic  1.378  0.020  1.378
 45B  C3   C2    aromatic  1.402  0.020  1.402
 45B  C14  C15   aromatic  1.385  0.020  1.385
 45B  C15  C2    aromatic  1.397  0.020  1.397
 45B  C2   N5    single    1.388  0.020  1.388
 45B  N5   C1    single    1.357  0.020  1.357
 45B  C1   N6    aromatic  1.316  0.020  1.316
 45B  C1   C16   aromatic  1.409  0.020  1.409
 45B  N6   C5    aromatic  1.339  0.020  1.339
 45B  C16  F4    single    1.344  0.020  1.344
 45B  C16  C17   aromatic  1.361  0.020  1.361
 45B  C17  N4    aromatic  1.336  0.020  1.336
 45B  N4   C5    aromatic  1.322  0.020  1.322
 45B  C5   N8    single    1.362  0.020  1.362
 45B  N8   C     single    1.390  0.020  1.390
 45B  C    C30   aromatic  1.401  0.020  1.401
 45B  C    C18   aromatic  1.395  0.020  1.395
 45B  C30  C29   aromatic  1.381  0.020  1.381
 45B  C29  C20   aromatic  1.393  0.020  1.393
 45B  C20  C19   aromatic  1.387  0.020  1.387
 45B  C20  C21   single    1.498  0.020  1.498
 45B  C19  C18   aromatic  1.390  0.020  1.390
 45B  C21  C22   single    1.524  0.020  1.524
 45B  C22  O1    double    1.222  0.020  1.222
 45B  C22  N     single    1.352  0.020  1.352
 45B  N    C28   single    1.452  0.020  1.452
 45B  N    C23   single    1.450  0.020  1.450
 45B  C28  C27   single    1.521  0.020  1.521
 45B  C27  N2    single    1.451  0.020  1.451
 45B  N2   C24   single    1.449  0.020  1.449
 45B  N2   C25   single    1.354  0.020  1.354
 45B  C24  C23   single    1.524  0.020  1.524
 45B  C25  O3    double    1.224  0.020  1.224
 45B  C25  C26   single    1.511  0.020  1.511
 45B  C12  H12   single    0.930  0.020  1.080
 45B  C11  H11   single    0.930  0.020  1.080
 45B  C10  H10   single    0.930  0.020  1.080
 45B  C9   H9    single    0.930  0.020  1.080
 45B  N1   HN1   single    0.860  0.020  1.020
 45B  C4   H4    single    0.930  0.020  1.080
 45B  C3   H3    single    0.930  0.020  1.080
 45B  C14  H14   single    0.930  0.020  1.080
 45B  C15  H15   single    0.930  0.020  1.080
 45B  N5   HN5   single    0.860  0.020  1.020
 45B  C17  H17   single    0.930  0.020  1.080
 45B  N8   HN8   single    0.860  0.020  1.020
 45B  C30  H30   single    0.930  0.020  1.080
 45B  C29  H29   single    0.930  0.020  1.080
 45B  C19  H19   single    0.930  0.020  1.080
 45B  C18  H18   single    0.930  0.020  1.080
 45B  C21  H21   single    0.970  0.020  1.090
 45B  C21  H21A  single    0.970  0.020  1.090
 45B  C28  H28   single    0.970  0.020  1.090
 45B  C28  H28A  single    0.970  0.020  1.090
 45B  C27  H27   single    0.970  0.020  1.090
 45B  C27  H27A  single    0.970  0.020  1.090
 45B  C24  H24   single    0.970  0.020  1.090
 45B  C24  H24A  single    0.970  0.020  1.090
 45B  C23  H23   single    0.970  0.020  1.090
 45B  C23  H23A  single    0.970  0.020  1.090
 45B  C26  H26   single    0.970  0.020  1.090
 45B  C26  H26A  single    0.970  0.020  1.090
 45B  C26  H26B  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
 45B  C8    C13  C12   121.66  3.000
 45B  C8    C13  CL1   119.52  3.000
 45B  C12   C13  CL1   118.81  3.000
 45B  H12   C12  C11   120.61  3.000
 45B  H12   C12  C13   119.84  3.000
 45B  C11   C12  C13   119.55  3.000
 45B  H11   C11  C10   120.63  3.000
 45B  H11   C11  C12   119.75  3.000
 45B  C10   C11  C12   119.61  3.000
 45B  H10   C10  C9    119.18  3.000
 45B  H10   C10  C11   120.14  3.000
 45B  C9    C10  C11   120.68  3.000
 45B  H9    C9   C8    119.92  3.000
 45B  H9    C9   C10   119.55  3.000
 45B  C8    C9   C10   120.53  3.000
 45B  N1    C8   C9    122.86  3.000
 45B  N1    C8   C13   119.17  3.000
 45B  C9    C8   C13   117.96  3.000
 45B  HN1   N1   C7    117.26  3.000
 45B  HN1   N1   C8    115.94  3.000
 45B  C7    N1   C8    126.56  3.000
 45B  C6    C7   O2    121.71  3.000
 45B  C6    C7   N1    114.89  3.000
 45B  O2    C7   N1    123.39  3.000
 45B  C14   C6   C4    118.11  3.000
 45B  C14   C6   C7    123.19  3.000
 45B  C4    C6   C7    118.65  3.000
 45B  H4    C4   C3    119.13  3.000
 45B  H4    C4   C6    120.11  3.000
 45B  C3    C4   C6    120.76  3.000
 45B  H3    C3   C2    119.67  3.000
 45B  H3    C3   C4    119.39  3.000
 45B  C2    C3   C4    120.94  3.000
 45B  H14   C14  C15   117.05  3.000
 45B  H14   C14  C6    121.11  3.000
 45B  C15   C14  C6    121.80  3.000
 45B  H15   C15  C2    120.81  3.000
 45B  H15   C15  C14   119.44  3.000
 45B  C2    C15  C14   119.75  3.000
 45B  N5    C2   C15   125.17  3.000
 45B  N5    C2   C3    116.20  3.000
 45B  C15   C2   C3    118.63  3.000
 45B  HN5   N5   C1    115.02  3.000
 45B  HN5   N5   C2    114.11  3.000
 45B  C1    N5   C2    130.84  3.000
 45B  C16   C1   N6    119.08  3.000
 45B  C16   C1   N5    119.13  3.000
 45B  N6    C1   N5    121.79  3.000
 45B  C5    N6   C1    118.44  3.000
 45B  C17   C16  F4    121.94  3.000
 45B  C17   C16  C1    118.40  3.000
 45B  F4    C16  C1    119.66  3.000
 45B  H17   C17  N4    117.42  3.000
 45B  H17   C17  C16   120.45  3.000
 45B  N4    C17  C16   122.14  3.000
 45B  C5    N4   C17   115.97  3.000
 45B  N8    C5   N4    120.58  3.000
 45B  N8    C5   N6    113.46  3.000
 45B  N4    C5   N6    125.97  3.000
 45B  HN8   N8   C     115.20  3.000
 45B  HN8   N8   C5    113.12  3.000
 45B  C     N8   C5    131.67  3.000
 45B  C18   C    C30   118.26  3.000
 45B  C18   C    N8    125.41  3.000
 45B  C30   C    N8    116.33  3.000
 45B  H30   C30  C29   119.39  3.000
 45B  H30   C30  C     119.63  3.000
 45B  C29   C30  C     120.98  3.000
 45B  H29   C29  C20   119.96  3.000
 45B  H29   C29  C30   118.82  3.000
 45B  C20   C29  C30   121.22  3.000
 45B  C21   C20  C19   121.44  3.000
 45B  C21   C20  C29   121.09  3.000
 45B  C19   C20  C29   117.47  3.000
 45B  H19   C19  C18   118.17  3.000
 45B  H19   C19  C20   119.53  3.000
 45B  C18   C19  C20   122.30  3.000
 45B  H18   C18  C19   119.69  3.000
 45B  H18   C18  C     120.53  3.000
 45B  C19   C18  C     119.78  3.000
 45B  H21A  C21  H21   105.89  3.000
 45B  H21A  C21  C22   109.06  3.000
 45B  H21   C21  C22   109.55  3.000
 45B  H21A  C21  C20   110.11  3.000
 45B  H21   C21  C20   109.79  3.000
 45B  C22   C21  C20   112.24  3.000
 45B  N     C22  O1    122.09  3.000
 45B  N     C22  C21   117.00  3.000
 45B  O1    C22  C21   120.90  3.000
 45B  C23   N    C28   113.11  3.000
 45B  C23   N    C22   125.82  3.000
 45B  C28   N    C22   121.07  3.000
 45B  H28A  C28  H28   107.97  3.000
 45B  H28A  C28  C27   109.90  3.000
 45B  H28   C28  C27   109.54  3.000
 45B  H28A  C28  N     109.72  3.000
 45B  H28   C28  N     109.10  3.000
 45B  C27   C28  N     110.58  3.000
 45B  H27A  C27  H27   107.99  3.000
 45B  H27A  C27  N2    109.25  3.000
 45B  H27   C27  N2    109.70  3.000
 45B  H27A  C27  C28   109.64  3.000
 45B  H27   C27  C28   109.87  3.000
 45B  N2    C27  C28   110.36  3.000
 45B  C25   N2   C24   125.52  3.000
 45B  C25   N2   C27   121.38  3.000
 45B  C24   N2   C27   113.03  3.000
 45B  H24A  C24  H24   107.35  3.000
 45B  H24A  C24  C23   109.30  3.000
 45B  H24   C24  C23   109.05  3.000
 45B  H24A  C24  N2    109.22  3.000
 45B  H24   C24  N2    111.31  3.000
 45B  C23   C24  N2    110.53  3.000
 45B  H23A  C23  H23   107.39  3.000
 45B  H23A  C23  C24   109.41  3.000
 45B  H23   C23  C24   108.87  3.000
 45B  H23A  C23  N     109.37  3.000
 45B  H23   C23  N     111.37  3.000
 45B  C24   C23  N     110.35  3.000
 45B  C26   C25  O3    120.77  3.000
 45B  C26   C25  N2    117.33  3.000
 45B  O3    C25  N2    121.90  3.000
 45B  H26B  C26  H26A  108.39  3.000
 45B  H26B  C26  H26   107.47  3.000
 45B  H26A  C26  H26   108.26  3.000
 45B  H26B  C26  C25   111.98  3.000
 45B  H26A  C26  C25   108.90  3.000
 45B  H26   C26  C25   111.71  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
 45B  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 45B  CONST_02  C10  C9   C8   C13     0.00   0.0  0
 45B  CONST_03  C9   C8   C13  C12     0.00   0.0  0
 45B  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 45B  CONST_05  C8   C13  C12  C11     0.00   0.0  0
 45B  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 45B  CONST_07  C2   C3   C4   C6      0.00   0.0  0
 45B  CONST_08  C2   C15  C14  C6      0.00   0.0  0
 45B  CONST_09  C15  C14  C6   C4      0.00   0.0  0
 45B  CONST_10  C15  C2   C3   C4      0.00   0.0  0
 45B  CONST_11  C14  C6   C4   C3      0.00   0.0  0
 45B  CONST_12  C14  C15  C2   C3      0.00   0.0  0
 45B  CONST_13  N4   C5   N6   C1      0.00   0.0  0
 45B  CONST_14  N4   C17  C16  C1      0.00   0.0  0
 45B  CONST_15  C17  C16  C1   N6      0.00   0.0  0
 45B  CONST_16  C17  N4   C5   N6      0.00   0.0  0
 45B  CONST_17  C5   N6   C1   C16     0.00   0.0  0
 45B  CONST_18  C5   N4   C17  C16     0.00   0.0  0
 45B  CONST_19  C20  C29  C30  C       0.00   0.0  0
 45B  CONST_20  C20  C19  C18  C       0.00   0.0  0
 45B  CONST_21  C19  C18  C    C30     0.00   0.0  0
 45B  CONST_22  C19  C20  C29  C30     0.00   0.0  0
 45B  CONST_23  C18  C    C30  C29     0.00   0.0  0
 45B  CONST_24  C18  C19  C20  C29     0.00   0.0  0
 45B  CONST_25  C11  C12  C13  CL1   180.00   0.0  0
 45B  CONST_26  C9   C8   C13  CL1   180.00   0.0  0
 45B  CONST_27  N1   C8   C13  C12   180.00   0.0  0
 45B  CONST_28  N1   C8   C9   C10   180.00   0.0  0
 45B  CONST_29  C3   C4   C6   C7    180.00   0.0  0
 45B  CONST_30  C15  C14  C6   C7    180.00   0.0  0
 45B  CONST_31  N5   C2   C3   C4    180.00   0.0  0
 45B  CONST_32  N5   C2   C15  C14   180.00   0.0  0
 45B  CONST_33  C5   N6   C1   N5    180.00   0.0  0
 45B  CONST_34  C17  C16  C1   N5    180.00   0.0  0
 45B  CONST_35  N8   C5   N6   C1    180.00   0.0  0
 45B  CONST_36  F4   C16  C1   N6    180.00   0.0  0
 45B  CONST_37  N4   C17  C16  F4    180.00   0.0  0
 45B  CONST_38  N8   C5   N4   C17   180.00   0.0  0
 45B  CONST_39  C29  C30  C    N8    180.00   0.0  0
 45B  CONST_40  C19  C18  C    N8    180.00   0.0  0
 45B  CONST_41  C21  C20  C29  C30   180.00   0.0  0
 45B  CONST_42  C21  C20  C19  C18   180.00   0.0  0
 45B  CONST_43  H11  C11  C12  C13   180.00   0.0  0
 45B  CONST_44  H9   C9   C8   C13   180.00   0.0  0
 45B  CONST_45  H10  C10  C11  C12   180.00   0.0  0
 45B  CONST_46  H12  C12  C11  C10   180.00   0.0  0
 45B  CONST_47  H3   C3   C4   C6    180.00   0.0  0
 45B  CONST_48  H15  C15  C14  C6    180.00   0.0  0
 45B  CONST_49  H14  C14  C6   C4    180.00   0.0  0
 45B  CONST_50  H4   C4   C6   C14   180.00   0.0  0
 45B  CONST_51  H17  C17  C16  C1    180.00   0.0  0
 45B  CONST_52  H29  C29  C30  C     180.00   0.0  0
 45B  CONST_53  H19  C19  C18  C     180.00   0.0  0
 45B  CONST_54  H18  C18  C    C30   180.00   0.0  0
 45B  CONST_55  H30  C30  C29  C20   180.00   0.0  0
 45B  CONST_56  C6   C7   N1   C8    180.00   0.0  0
 45B  CONST_57  C28  N    C22  C21   180.00   0.0  0
 45B  CONST_58  C23  N    C22  C21     0.00   0.0  0
 45B  CONST_59  C28  N    C22  O1      0.00   0.0  0
 45B  CONST_60  C23  N    C22  O1    180.00   0.0  0
 45B  CONST_61  O3   C25  N2   C27     0.00   0.0  0
 45B  CONST_62  C26  C25  N2   C27   180.00   0.0  0
 45B  CONST_63  O3   C25  N2   C24   180.00   0.0  0
 45B  CONST_64  C26  C25  N2   C24     0.00   0.0  0
 45B  CONST_68  O2   C7   N1   C8      0.00   0.0  0
 45B  Var_01    N2   C27  C28  N      54.12  30.0  1
 45B  Var_02    N2   C24  C23  N     -54.21  30.0  1
 45B  Var_03    C24  C23  N    C28    55.40  30.0  1
 45B  Var_04    C24  N2   C27  C28   -55.78  30.0  1
 45B  Var_05    C23  N    C28  C27   -55.53  30.0  1
 45B  Var_06    C23  C24  N2   C27    55.87  30.0  1
 45B  Var_07    C1   N5   C2   C3   -176.71  30.0  2
 45B  Var_08    N6   C1   N5   C2     -0.72  30.0  2
 45B  Var_09    C    N8   C5   N6    177.78  30.0  2
 45B  Var_10    C30  C    N8   C5    177.76  30.0  2
 45B  Var_11    C4   C6   C7   N1   -153.30  30.0  2
 45B  Var_12    C22  C21  C20  C29    77.46  30.0  2
 45B  Var_13    N    C22  C21  C20  -178.81  30.0  3
 45B  Var_14    H26  C26  C25  N2     62.29  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
 45B  plan-1  CL1  0.020
 45B  plan-1  C13  0.020
 45B  plan-1  C12  0.020
 45B  plan-1  C11  0.020
 45B  plan-1  C10  0.020
 45B  plan-1  C9   0.020
 45B  plan-1  C8   0.020
 45B  plan-1  N1   0.020
 45B  plan-1  H12  0.020
 45B  plan-1  H11  0.020
 45B  plan-1  H10  0.020
 45B  plan-1  H9   0.020
 45B  plan-2  C7   0.020
 45B  plan-2  C6   0.020
 45B  plan-2  C4   0.020
 45B  plan-2  C3   0.020
 45B  plan-2  C14  0.020
 45B  plan-2  C15  0.020
 45B  plan-2  C2   0.020
 45B  plan-2  N5   0.020
 45B  plan-2  H4   0.020
 45B  plan-2  H3   0.020
 45B  plan-2  H14  0.020
 45B  plan-2  H15  0.020
 45B  plan-3  N5   0.020
 45B  plan-3  C1   0.020
 45B  plan-3  N6   0.020
 45B  plan-3  C16  0.020
 45B  plan-3  F4   0.020
 45B  plan-3  C17  0.020
 45B  plan-3  N4   0.020
 45B  plan-3  C5   0.020
 45B  plan-3  N8   0.020
 45B  plan-3  H17  0.020
 45B  plan-4  N8   0.020
 45B  plan-4  C    0.020
 45B  plan-4  C30  0.020
 45B  plan-4  C29  0.020
 45B  plan-4  C20  0.020
 45B  plan-4  C19  0.020
 45B  plan-4  C18  0.020
 45B  plan-4  C21  0.020
 45B  plan-4  H30  0.020
 45B  plan-4  H29  0.020
 45B  plan-4  H19  0.020
 45B  plan-4  H18  0.020
 45B  plan-5  C8   0.020
 45B  plan-5  N1   0.020
 45B  plan-5  C7   0.020
 45B  plan-5  O2   0.020
 45B  plan-5  C6   0.020
 45B  plan-5  HN1  0.020
 45B  plan-6  C21  0.020
 45B  plan-6  C22  0.020
 45B  plan-6  O1   0.020
 45B  plan-6  N    0.020
 45B  plan-6  C28  0.020
 45B  plan-6  C23  0.020
 45B  plan-7  C27  0.020
 45B  plan-7  N2   0.020
 45B  plan-7  C24  0.020
 45B  plan-7  C25  0.020
 45B  plan-7  O3   0.020
 45B  plan-7  C26  0.020

