# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:50:34 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 6-(3,4-dimethylphenyl)-3-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
#
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
 B5U  B5U  6-(3,4-dimethylphenyl)-3-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrazine-2-carboxamide  ligand  69  35  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B5U
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
 B5U  C1    C  CH3   0  -0.708    9.4882   4.2964   0.1098
 B5U  C2    C  CR6   0   0.063    8.3158   3.3631   0.0976
 B5U  C3    C  CR16  0  -0.257    7.0354   3.8360   0.3593
 B5U  C4    C  CR16  0  -0.305    5.9348   2.9938   0.3606
 B5U  C5    C  CR6   0   0.083    6.0916   1.6383   0.0883
 B5U  C6    C  CR16  0  -0.320    7.3772   1.1615  -0.1687
 B5U  C7    C  CR6   0   0.101    8.4855   1.9962  -0.1700
 B5U  C8    C  CH3   0  -0.708    9.8480   1.4394  -0.4583
 B5U  C9    C  CR6   0   0.163    4.9423   0.7216   0.0763
 B5U  C10   C  CR16  0  -0.040    3.6382   1.1443  -0.1868
 B5U  N11   N  N     0  -0.433    2.6097   0.3227  -0.1813
 B5U  C12   C  CR6   0   0.562    2.8192  -0.9629   0.0771
 B5U  C13   C  CR6   0  -0.010    4.1416  -1.4166   0.3096
 B5U  N14   N  N     0  -0.413    5.1481  -0.5692   0.3040
 B5U  C15   C  C     0   0.550    4.4652  -2.8510   0.5814
 B5U  O16   O  O     0  -0.492    3.5894  -3.7158   0.6071
 B5U  N17   N  NH2   0  -0.778    5.7550  -3.1083   0.7859
 B5U  N18   N  NH1   0  -0.808    1.7752  -1.8303   0.1108
 B5U  C19   C  CR6   0   0.369    0.4137  -1.6091  -0.0051
 B5U  C20   C  CR16  0  -0.345   -0.4183  -2.7224   0.1944
 B5U  C21   C  CR16  0  -0.328   -1.7904  -2.6225   0.1152
 B5U  C22   C  CR6   0   0.345   -2.3977  -1.3988  -0.1695
 B5U  C23   C  CR16  0  -0.364   -1.5876  -0.2917  -0.3801
 B5U  C24   C  CR16  0  -0.332   -0.1991  -0.3909  -0.3001
 B5U  O25   O  O2    0  -0.493   -3.7541  -1.3939  -0.2158
 B5U  C26   C  CH2   0  -0.165   -4.4263  -0.1644  -0.4193
 B5U  C27   C  CH2   0  -0.474   -5.9140  -0.4192  -0.3022
 B5U  C28   C  CH2   0  -0.243   -6.7126   0.8620  -0.5171
 B5U  N29   N  NT    0  -0.410   -8.1377   0.6562  -0.3876
 B5U  C30   C  CH2   0  -0.277   -8.9011   1.7343  -0.9859
 B5U  C31   C  CH2   0  -0.270  -10.3862   1.4341  -0.9214
 B5U  N32   N  NT    0  -0.394  -10.8064   1.2257   0.4457
 B5U  C33   C  CH2   0  -0.263  -10.0439   0.1576   1.0511
 B5U  C34   C  CH2   0  -0.282   -8.5597   0.4600   0.9864
 B5U  C35   C  CH3   0  -0.497  -12.2275   1.0067   0.5501
 B5U  H11C  H  HCH3  0   0.238   10.1985   4.0438   0.8998
 B5U  H12C  H  HCH3  0   0.235   10.0410   4.2674  -0.8309
 B5U  H13C  H  HCH3  0   0.238    9.1726   5.3253   0.2731
 B5U  H3    H  HCR6  0   0.226    6.8898   4.8869   0.5765
 B5U  H4    H  HCR6  0   0.223    4.9633   3.4055   0.6011
 B5U  H6    H  HCR6  0   0.220    7.5150   0.1093  -0.3845
 B5U  H81C  H  HCH3  0   0.235   10.5294   1.5864   0.3815
 B5U  H82C  H  HCH3  0   0.238    9.8061   0.3711  -0.6625
 B5U  H83C  H  HCH3  0   0.234   10.3063   1.9220  -1.3236
 B5U  H10   H  HCR6  0   0.250    3.4199   2.1767  -0.4306
 B5U  H18   H  HNH1  0   0.428    2.0750  -2.7837   0.3093
 B5U  H171  H  HNH2  0   0.404    6.4338  -2.3673   0.7838
 B5U  H172  H  HNH2  0   0.386    6.0570  -4.0419   0.9985
 B5U  H20   H  HCR6  0   0.256    0.0204  -3.6849   0.4303
 B5U  H24   H  HCR6  0   0.304    0.4028   0.4883  -0.4645
 B5U  H21   H  HCR6  0   0.249   -2.4042  -3.4984   0.2864
 B5U  H23   H  HCR6  0   0.257   -2.0078   0.6779  -0.6129
 B5U  H261  H  HCH2  0   0.210   -4.1120   0.5748   0.3281
 B5U  H262  H  HCH2  0   0.207   -4.1791   0.2491  -1.4057
 B5U  H271  H  HCH2  0   0.236   -6.2333  -1.1608  -1.0382
 B5U  H272  H  HCH2  0   0.227   -6.1204  -0.8361   0.6863
 B5U  H281  H  HCH2  0   0.183   -6.3466   1.6512   0.1650
 B5U  H282  H  HCH2  0   0.217   -6.5166   1.2262  -1.5300
 B5U  H301  H  HCH2  0   0.193   -8.7054   2.7012  -0.4918
 B5U  H302  H  HCH2  0   0.218   -8.6075   1.8399  -2.0334
 B5U  H341  H  HCH2  0   0.218   -8.0158  -0.3778   1.4257
 B5U  H342  H  HCH2  0   0.193   -8.3449   1.3476   1.6067
 B5U  H311  H  HCH2  0   0.222  -10.9401   2.2788  -1.3389
 B5U  H312  H  HCH2  0   0.186  -10.6012   0.5574  -1.5582
 B5U  H331  H  HCH2  0   0.221  -10.3390   0.0571   2.0984
 B5U  H332  H  HCH2  0   0.187  -10.2355  -0.8157   0.5658
 B5U  H351  H  HCH3  0   0.185  -12.5726   0.1052   0.0194
 B5U  H352  H  HCH3  0   0.224  -12.5158   0.9073   1.5979
 B5U  H353  H  HCH3  0   0.224  -12.7697   1.8607   0.1413

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
 B5U  C1   C2    single    1.499  0.020  1.499
 B5U  C2   C3    aromatic  1.390  0.020  1.390
 B5U  C2   C7    aromatic  1.403  0.020  1.403
 B5U  C3   C4    aromatic  1.386  0.020  1.386
 B5U  C4   C5    aromatic  1.391  0.020  1.391
 B5U  C5   C6    aromatic  1.395  0.020  1.395
 B5U  C5   C9    single    1.470  0.020  1.470
 B5U  C6   C7    aromatic  1.387  0.020  1.387
 B5U  C7   C8    single    1.500  0.020  1.500
 B5U  C9   C10   aromatic  1.396  0.020  1.396
 B5U  C9   N14   aromatic  1.327  0.020  1.327
 B5U  C10  N11   aromatic  1.316  0.020  1.316
 B5U  N11  C12   aromatic  1.328  0.020  1.328
 B5U  C12  C13   aromatic  1.417  0.020  1.417
 B5U  C12  N18   single    1.358  0.020  1.358
 B5U  C13  N14   aromatic  1.316  0.020  1.316
 B5U  C13  C15   single    1.495  0.020  1.495
 B5U  C15  O16   double    1.231  0.020  1.231
 B5U  C15  N17   single    1.331  0.020  1.331
 B5U  N18  C19   single    1.384  0.020  1.384
 B5U  C19  C20   aromatic  1.404  0.020  1.404
 B5U  C19  C24   aromatic  1.395  0.020  1.395
 B5U  C20  C21   aromatic  1.378  0.020  1.378
 B5U  C21  C22   aromatic  1.396  0.020  1.396
 B5U  C22  C23   aromatic  1.388  0.020  1.388
 B5U  C22  O25   single    1.357  0.020  1.357
 B5U  C23  C24   aromatic  1.394  0.020  1.394
 B5U  O25  C26   single    1.416  0.020  1.416
 B5U  C26  C27   single    1.514  0.020  1.514
 B5U  C27  C28   single    1.525  0.020  1.525
 B5U  C28  N29   single    1.446  0.020  1.446
 B5U  N29  C30   single    1.450  0.020  1.450
 B5U  N29  C34   single    1.451  0.020  1.451
 B5U  C30  C31   single    1.517  0.020  1.517
 B5U  C31  N32   single    1.445  0.020  1.445
 B5U  N32  C33   single    1.445  0.020  1.445
 B5U  N32  C35   single    1.442  0.020  1.442
 B5U  C33  C34   single    1.516  0.020  1.516
 B5U  C1   H11C  single    0.970  0.020  1.090
 B5U  C1   H12C  single    0.970  0.020  1.090
 B5U  C1   H13C  single    0.970  0.020  1.090
 B5U  C3   H3    single    0.930  0.020  1.080
 B5U  C4   H4    single    0.930  0.020  1.080
 B5U  C6   H6    single    0.930  0.020  1.080
 B5U  C8   H81C  single    0.970  0.020  1.090
 B5U  C8   H82C  single    0.970  0.020  1.090
 B5U  C8   H83C  single    0.970  0.020  1.090
 B5U  C10  H10   single    0.930  0.020  1.080
 B5U  N18  H18   single    0.860  0.020  1.020
 B5U  N17  H171  single    0.860  0.020  1.020
 B5U  N17  H172  single    0.860  0.020  1.020
 B5U  C20  H20   single    0.930  0.020  1.080
 B5U  C24  H24   single    0.930  0.020  1.080
 B5U  C21  H21   single    0.930  0.020  1.080
 B5U  C23  H23   single    0.930  0.020  1.080
 B5U  C26  H261  single    0.970  0.020  1.090
 B5U  C26  H262  single    0.970  0.020  1.090
 B5U  C27  H271  single    0.970  0.020  1.090
 B5U  C27  H272  single    0.970  0.020  1.090
 B5U  C28  H281  single    0.970  0.020  1.090
 B5U  C28  H282  single    0.970  0.020  1.090
 B5U  C30  H301  single    0.970  0.020  1.090
 B5U  C30  H302  single    0.970  0.020  1.090
 B5U  C34  H341  single    0.970  0.020  1.090
 B5U  C34  H342  single    0.970  0.020  1.090
 B5U  C31  H311  single    0.970  0.020  1.090
 B5U  C31  H312  single    0.970  0.020  1.090
 B5U  C33  H331  single    0.970  0.020  1.090
 B5U  C33  H332  single    0.970  0.020  1.090
 B5U  C35  H351  single    0.970  0.020  1.090
 B5U  C35  H352  single    0.970  0.020  1.090
 B5U  C35  H353  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
 B5U  H13C  C1   H12C  107.53  3.000
 B5U  H13C  C1   H11C  107.38  3.000
 B5U  H12C  C1   H11C  106.74  3.000
 B5U  H13C  C1   C2    111.29  3.000
 B5U  H12C  C1   C2    111.88  3.000
 B5U  H11C  C1   C2    111.75  3.000
 B5U  C7    C2   C3    118.60  3.000
 B5U  C7    C2   C1    120.91  3.000
 B5U  C3    C2   C1    120.48  3.000
 B5U  H3    C3   C4    118.87  3.000
 B5U  H3    C3   C2    119.46  3.000
 B5U  C4    C3   C2    121.67  3.000
 B5U  H4    C4   C5    121.02  3.000
 B5U  H4    C4   C3    118.81  3.000
 B5U  C5    C4   C3    120.15  3.000
 B5U  C9    C5   C6    120.39  3.000
 B5U  C9    C5   C4    121.39  3.000
 B5U  C6    C5   C4    118.22  3.000
 B5U  H6    C6   C7    118.86  3.000
 B5U  H6    C6   C5    119.08  3.000
 B5U  C7    C6   C5    122.06  3.000
 B5U  C8    C7   C6    120.17  3.000
 B5U  C8    C7   C2    120.54  3.000
 B5U  C6    C7   C2    119.29  3.000
 B5U  H83C  C8   H82C  107.53  3.000
 B5U  H83C  C8   H81C  106.76  3.000
 B5U  H82C  C8   H81C  107.49  3.000
 B5U  H83C  C8   C7    111.70  3.000
 B5U  H82C  C8   C7    111.44  3.000
 B5U  H81C  C8   C7    111.67  3.000
 B5U  N14   C9   C10   118.16  3.000
 B5U  N14   C9   C5    118.94  3.000
 B5U  C10   C9   C5    122.90  3.000
 B5U  H10   C10  N11   116.01  3.000
 B5U  H10   C10  C9    121.29  3.000
 B5U  N11   C10  C9    122.69  3.000
 B5U  C12   N11  C10   118.81  3.000
 B5U  N18   C12  C13   120.59  3.000
 B5U  N18   C12  N11   120.13  3.000
 B5U  C13   C12  N11   119.28  3.000
 B5U  C15   C13  N14   116.94  3.000
 B5U  C15   C13  C12   122.60  3.000
 B5U  N14   C13  C12   120.46  3.000
 B5U  C13   N14  C9    120.57  3.000
 B5U  N17   C15  O16   123.39  3.000
 B5U  N17   C15  C13   115.03  3.000
 B5U  O16   C15  C13   121.58  3.000
 B5U  H172  N17  H171  118.87  3.000
 B5U  H172  N17  C15   120.26  3.000
 B5U  H171  N17  C15   120.78  3.000
 B5U  H18   N18  C19   117.08  3.000
 B5U  H18   N18  C12   112.11  3.000
 B5U  C19   N18  C12   130.71  3.000
 B5U  C24   C19  C20   117.52  3.000
 B5U  C24   C19  N18   126.10  3.000
 B5U  C20   C19  N18   116.38  3.000
 B5U  H20   C20  C21   118.68  3.000
 B5U  H20   C20  C19   119.69  3.000
 B5U  C21   C20  C19   121.63  3.000
 B5U  H21   C21  C22   119.65  3.000
 B5U  H21   C21  C20   119.78  3.000
 B5U  C22   C21  C20   120.57  3.000
 B5U  O25   C22  C23   125.12  3.000
 B5U  O25   C22  C21   116.43  3.000
 B5U  C23   C22  C21   118.45  3.000
 B5U  H23   C23  C24   117.56  3.000
 B5U  H23   C23  C22   121.38  3.000
 B5U  C24   C23  C22   121.06  3.000
 B5U  H24   C24  C23   119.29  3.000
 B5U  H24   C24  C19   119.94  3.000
 B5U  C23   C24  C19   120.77  3.000
 B5U  C26   O25  C22   118.85  3.000
 B5U  H262  C26  H261  107.09  3.000
 B5U  H262  C26  C27   110.74  3.000
 B5U  H261  C26  C27   110.01  3.000
 B5U  H262  C26  O25   110.44  3.000
 B5U  H261  C26  O25   110.55  3.000
 B5U  C27   C26  O25   108.02  3.000
 B5U  H272  C27  H271  107.17  3.000
 B5U  H272  C27  C28   110.43  3.000
 B5U  H271  C27  C28   108.81  3.000
 B5U  H272  C27  C26   108.65  3.000
 B5U  H271  C27  C26   110.45  3.000
 B5U  C28   C27  C26   111.24  3.000
 B5U  H282  C28  H281  105.92  3.000
 B5U  H282  C28  N29   107.87  3.000
 B5U  H281  C28  N29   111.88  3.000
 B5U  H282  C28  C27   108.44  3.000
 B5U  H281  C28  C27   109.85  3.000
 B5U  N29   C28  C27   112.59  3.000
 B5U  C34   N29  C30   109.77  3.000
 B5U  C34   N29  C28   113.00  3.000
 B5U  C30   N29  C28   112.10  3.000
 B5U  H302  C30  H301  107.27  3.000
 B5U  H302  C30  C31   108.85  3.000
 B5U  H301  C30  C31   109.16  3.000
 B5U  H302  C30  N29   109.01  3.000
 B5U  H301  C30  N29   111.92  3.000
 B5U  C31   C30  N29   110.54  3.000
 B5U  H312  C31  H311  107.12  3.000
 B5U  H312  C31  N32   111.98  3.000
 B5U  H311  C31  N32   109.00  3.000
 B5U  H312  C31  C30   108.85  3.000
 B5U  H311  C31  C30   109.09  3.000
 B5U  N32   C31  C30   110.70  3.000
 B5U  C35   N32  C33   112.18  3.000
 B5U  C35   N32  C31   112.15  3.000
 B5U  C33   N32  C31   110.45  3.000
 B5U  H332  C33  H331  107.06  3.000
 B5U  H332  C33  C34   109.09  3.000
 B5U  H331  C33  C34   108.88  3.000
 B5U  H332  C33  N32   112.06  3.000
 B5U  H331  C33  N32   109.08  3.000
 B5U  C34   C33  N32   110.56  3.000
 B5U  H342  C34  H341  107.11  3.000
 B5U  H342  C34  C33   109.08  3.000
 B5U  H341  C34  C33   108.52  3.000
 B5U  H342  C34  N29   111.52  3.000
 B5U  H341  C34  N29   109.89  3.000
 B5U  C33   C34  N29   110.62  3.000
 B5U  H353  C35  H352  107.45  3.000
 B5U  H353  C35  H351  107.71  3.000
 B5U  H352  C35  H351  107.77  3.000
 B5U  H353  C35  N32   110.11  3.000
 B5U  H352  C35  N32   110.11  3.000
 B5U  H351  C35  N32   113.47  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
 B5U  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 B5U  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 B5U  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 B5U  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 B5U  CONST_05  C9    C5   C4   C3    180.00   0.0  0
 B5U  CONST_06  C7    C2   C3   C4      0.00   0.0  0
 B5U  CONST_07  C7    C6   C5   C4      0.00   0.0  0
 B5U  CONST_10  N11   C10  C9   C5    180.00   0.0  0
 B5U  CONST_11  C13   N14  C9   C5    180.00   0.0  0
 B5U  CONST_14  C9    C5   C6   C7    180.00   0.0  0
 B5U  CONST_15  C12   N11  C10  C9      0.00   0.0  0
 B5U  CONST_16  C12   C13  N14  C9      0.00   0.0  0
 B5U  CONST_17  C13   N14  C9   C10     0.00   0.0  0
 B5U  CONST_18  C13   C12  N11  C10     0.00   0.0  0
 B5U  CONST_19  N14   C9   C10  N11     0.00   0.0  0
 B5U  CONST_20  N14   C13  C12  N11     0.00   0.0  0
 B5U  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 B5U  CONST_22  C22   C23  C24  C19     0.00   0.0  0
 B5U  CONST_23  C23   C24  C19  C20     0.00   0.0  0
 B5U  CONST_24  C23   C22  C21  C20     0.00   0.0  0
 B5U  CONST_25  C24   C19  C20  C21     0.00   0.0  0
 B5U  CONST_26  C24   C23  C22  C21     0.00   0.0  0
 B5U  CONST_27  C4    C3   C2   C1    180.00   0.0  0
 B5U  CONST_28  C6    C7   C2   C1    180.00   0.0  0
 B5U  CONST_29  C8    C7   C2   C3    180.00   0.0  0
 B5U  CONST_30  C8    C7   C6   C5    180.00   0.0  0
 B5U  CONST_31  C15   C13  N14  C9    180.00   0.0  0
 B5U  CONST_32  N18   C12  N11  C10   180.00   0.0  0
 B5U  CONST_33  C15   C13  C12  N11   180.00   0.0  0
 B5U  CONST_34  N18   C12  C13  N14   180.00   0.0  0
 B5U  CONST_35  C21   C20  C19  N18   180.00   0.0  0
 B5U  CONST_36  C23   C24  C19  N18   180.00   0.0  0
 B5U  CONST_37  O25   C22  C21  C20   180.00   0.0  0
 B5U  CONST_38  O25   C22  C23  C24   180.00   0.0  0
 B5U  CONST_39  H4    C4   C3   C2    180.00   0.0  0
 B5U  CONST_40  H6    C6   C7   C2    180.00   0.0  0
 B5U  CONST_41  H3    C3   C4   C5    180.00   0.0  0
 B5U  CONST_42  H10   C10  C9   C5      0.00   0.0  0
 B5U  CONST_43  H21   C21  C20  C19   180.00   0.0  0
 B5U  CONST_44  H23   C23  C24  C19   180.00   0.0  0
 B5U  CONST_45  H24   C24  C19  C20   180.00   0.0  0
 B5U  CONST_46  H20   C20  C21  C22   180.00   0.0  0
 B5U  CONST_47  H171  N17  C15  C13     0.00   0.0  0
 B5U  CONST_48  H172  N17  C15  C13   180.00   0.0  0
 B5U  Var_01    N32   C31  C30  N29    57.67  30.0  1
 B5U  Var_02    N32   C33  C34  N29   -57.80  30.0  1
 B5U  Var_03    C33   C34  N29  C30    57.87  30.0  1
 B5U  Var_04    C33   N32  C31  C30   -57.10  30.0  1
 B5U  Var_05    C34   N29  C30  C31   -57.73  30.0  1
 B5U  Var_06    C34   C33  N32  C31    57.10  30.0  1
 B5U  Var_07    C19   N18  C12  N11    -4.58  30.0  2
 B5U  Var_08    C20   C19  N18  C12  -174.45  30.0  2
 B5U  Var_09    O16   C15  C13  C12     0.51  30.0  2
 B5U  Var_10    C30   N29  C28  C27  -162.07  30.0  3
 B5U  Var_11    H81C  C8   C7   C2     60.83  30.0  2
 B5U  Var_12    H11C  C1   C2   C3    116.23  30.0  2
 B5U  Var_13    H351  C35  N32  C31    62.16  30.0  3
 B5U  Var_14    C27   C26  O25  C22  -174.90  30.0  3
 B5U  Var_15    N29   C28  C27  C26  -178.96  30.0  3
 B5U  Var_16    C28   C27  C26  O25  -179.71  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
 B5U  plan-1  C1    0.020
 B5U  plan-1  C2    0.020
 B5U  plan-1  C3    0.020
 B5U  plan-1  C4    0.020
 B5U  plan-1  C5    0.020
 B5U  plan-1  C6    0.020
 B5U  plan-1  C7    0.020
 B5U  plan-1  C8    0.020
 B5U  plan-1  C9    0.020
 B5U  plan-1  H3    0.020
 B5U  plan-1  H4    0.020
 B5U  plan-1  H6    0.020
 B5U  plan-2  C5    0.020
 B5U  plan-2  C9    0.020
 B5U  plan-2  C10   0.020
 B5U  plan-2  N11   0.020
 B5U  plan-2  C12   0.020
 B5U  plan-2  C13   0.020
 B5U  plan-2  N14   0.020
 B5U  plan-2  C15   0.020
 B5U  plan-2  N18   0.020
 B5U  plan-2  H10   0.020
 B5U  plan-3  N18   0.020
 B5U  plan-3  C19   0.020
 B5U  plan-3  C20   0.020
 B5U  plan-3  C21   0.020
 B5U  plan-3  C22   0.020
 B5U  plan-3  C23   0.020
 B5U  plan-3  C24   0.020
 B5U  plan-3  O25   0.020
 B5U  plan-3  H20   0.020
 B5U  plan-3  H24   0.020
 B5U  plan-3  H21   0.020
 B5U  plan-3  H23   0.020
 B5U  plan-4  C13   0.020
 B5U  plan-4  C15   0.020
 B5U  plan-4  O16   0.020
 B5U  plan-4  N17   0.020
 B5U  plan-4  H171  0.020
 B5U  plan-4  H172  0.020

