# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 15:22:49 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S]1(=O)=O
#
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
 ZBD  ZBD  4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide  ligand  69  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZBD
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
 ZBD  N1   N  NR5   0  -0.758   0.4044   2.7149  -0.1817
 ZBD  C7   C  CH2   0  -0.389   1.7515   3.0065  -0.6207
 ZBD  C8   C  CR6   0   0.098   2.6883   1.8380  -0.4518
 ZBD  C10  C  CR16  0  -0.268   3.1715  -0.5187  -0.5703
 ZBD  C13  C  CR16  0  -0.282   4.0023   2.0598  -0.0631
 ZBD  C15  C  CT    0   1.032   6.1776  -1.6450  -1.4102
 ZBD  C24  C  CR56  0   0.395   0.0148   2.5258   1.1388
 ZBD  C26  C  CR16  0  -0.320  -1.9847   2.1942   2.4520
 ZBD  C28  C  CR16  0  -0.274   0.1964   2.2678   3.4970
 ZBD  O31  O  OS    0  -0.623  -0.8432   1.5797  -2.1337
 ZBD  S5   S  S     0   1.543  -0.8721   2.7212  -1.2361
 ZBD  O30  O  OS    0  -0.626  -1.0153   4.0097  -1.8862
 ZBD  C25  C  CR56  0   0.383  -1.3724   2.3948   1.2318
 ZBD  N6   N  NR5   0  -0.756  -1.9701   2.5213  -0.0168
 ZBD  C32  C  CH2   0  -0.322  -3.3627   2.2282  -0.3200
 ZBD  C33  C  CH2   0  -0.425  -3.6842   0.7400  -0.2915
 ZBD  C34  C  CH2   0  -0.606  -5.1516   0.5194  -0.6184
 ZBD  C2   C  C     0   0.583  -5.5477  -0.9446  -0.6105
 ZBD  N4   N  NT    0  -0.455  -6.8268  -1.2169  -0.9535
 ZBD  C39  C  CH3   0  -0.553  -7.7514  -0.1687  -1.3438
 ZBD  C37  C  CH1   0  -0.137  -7.2917  -2.6025  -1.0316
 ZBD  C40  C  CH3   0  -0.646  -7.6459  -2.9826  -2.4646
 ZBD  C35  C  CH2   0  -0.455  -8.4507  -2.8737  -0.0730
 ZBD  C38  C  CH2   0  -0.135  -8.1231  -2.5308   1.3669
 ZBD  O36  O  OH1   0  -0.675  -9.2160  -2.9066   2.1785
 ZBD  O3   O  O     0  -0.505  -4.7402  -1.8137  -0.3043
 ZBD  C27  C  CR16  0  -0.272  -1.1795   2.1310   3.5898
 ZBD  C29  C  CR16  0  -0.308   0.8141   2.4668   2.2616
 ZBD  C12  C  CR16  0  -0.270   4.8979   1.0102   0.0676
 ZBD  C11  C  CR6   0   0.017   4.4882  -0.2991  -0.1722
 ZBD  C9   C  CR16  0  -0.265   2.2825   0.5351  -0.7063
 ZBD  C14  C  CT    0  -0.200   5.4215  -1.5030  -0.0699
 ZBD  O17  O  OH1   0  -0.647   4.7421  -2.7070   0.0717
 ZBD  C16  C  CT    0   1.031   6.4029  -1.3913   1.1295
 ZBD  F20  F  F     0  -0.297   5.7162  -1.1050   2.2376
 ZBD  F19  F  F     0  -0.290   7.0394  -2.5391   1.3434
 ZBD  F18  F  F     0  -0.297   7.3380  -0.4508   0.9763
 ZBD  F21  F  F     0  -0.294   7.0272  -2.6717  -1.4094
 ZBD  F22  F  F     0  -0.290   5.3084  -1.8479  -2.3970
 ZBD  F23  F  F     0  -0.291   6.8713  -0.5459  -1.7024
 ZBD  H1   H  HCH2  0   0.307   1.7180   3.3024  -1.6718
 ZBD  H2   H  HCH2  0   0.296   2.1217   3.8775  -0.0751
 ZBD  H3   H  HCR6  0   0.273   2.8148  -1.5153  -0.7910
 ZBD  H4   H  HCR6  0   0.268   4.3403   3.0669   0.1483
 ZBD  H5   H  HCR6  0   0.276  -3.0589   2.0952   2.5322
 ZBD  H6   H  HCR6  0   0.260   0.8075   2.2166   4.3878
 ZBD  H7   H  HCH2  0   0.278  -3.9742   2.7788   0.3982
 ZBD  H8   H  HCH2  0   0.280  -3.5949   2.6571  -1.2969
 ZBD  H9   H  HCH2  0   0.246  -3.0507   0.2218  -1.0127
 ZBD  H10  H  HCH2  0   0.245  -3.4511   0.3297   0.6927
 ZBD  H11  H  HCH2  0   0.273  -5.7799   1.0634   0.0948
 ZBD  H12  H  HCH2  0   0.271  -5.3842   0.9514  -1.5966
 ZBD  H13  H  HCH3  0   0.253  -7.4746   0.2999  -2.2900
 ZBD  H14  H  HCH3  0   0.266  -8.7452  -0.5899  -1.4686
 ZBD  H15  H  HCH3  0   0.255  -7.8316   0.6085  -0.5839
 ZBD  H16  H  HCH1  0   0.258  -6.4507  -3.2194  -0.7181
 ZBD  H17  H  HCH3  0   0.236  -7.9248  -4.0355  -2.5151
 ZBD  H18  H  HCH3  0   0.223  -8.4885  -2.4028  -2.8452
 ZBD  H19  H  HCH3  0   0.238  -6.7966  -2.8275  -3.1302
 ZBD  H20  H  HCH2  0   0.224  -9.3510  -2.3368  -0.3893
 ZBD  H21  H  HCH2  0   0.241  -8.6899  -3.9384  -0.1444
 ZBD  H22  H  HCH2  0   0.189  -7.2046  -3.0558   1.6628
 ZBD  H23  H  HCH2  0   0.194  -7.9142  -1.4572   1.4557
 ZBD  H24  H  HOH1  0   0.452  -9.0133  -2.6595   3.0850
 ZBD  H25  H  HCR6  0   0.260  -1.6430   1.9722   4.5540
 ZBD  H26  H  HCR6  0   0.276   1.8890   2.5653   2.1935
 ZBD  H27  H  HCR6  0   0.267   5.9066   1.2512   0.3665
 ZBD  H28  H  HCR6  0   0.260   1.2665   0.3239  -1.0142
 ZBD  H29  H  HOH1  0   0.480   4.0399  -2.6205   0.7288

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
 ZBD  O31  S5   double    1.452  0.020  1.452
 ZBD  O3   C2   double    1.225  0.020  1.225
 ZBD  O17  C14  single    1.390  0.020  1.390
 ZBD  F19  C16  single    1.330  0.020  1.330
 ZBD  C34  C2   single    1.517  0.020  1.517
 ZBD  C34  C33  single    1.519  0.020  1.519
 ZBD  C12  C13  aromatic  1.386  0.020  1.386
 ZBD  C12  C11  aromatic  1.393  0.020  1.393
 ZBD  O30  S5   double    1.450  0.020  1.450
 ZBD  C2   N4   single    1.352  0.020  1.352
 ZBD  C13  C8   aromatic  1.388  0.020  1.388
 ZBD  S5   N6   single    1.653  0.020  1.653
 ZBD  S5   N1   single    1.656  0.020  1.656
 ZBD  F18  C16  single    1.335  0.020  1.335
 ZBD  C33  C32  single    1.523  0.020  1.523
 ZBD  C16  C14  single    1.554  0.020  1.554
 ZBD  C16  F20  single    1.335  0.020  1.335
 ZBD  C32  N6   single    1.455  0.020  1.455
 ZBD  N4   C37  single    1.464  0.020  1.464
 ZBD  N4   C39  single    1.451  0.020  1.451
 ZBD  C14  C11  single    1.527  0.020  1.527
 ZBD  C14  C15  single    1.545  0.020  1.545
 ZBD  C35  C37  single    1.528  0.020  1.528
 ZBD  C35  C38  single    1.516  0.020  1.516
 ZBD  C11  C10  aromatic  1.393  0.020  1.393
 ZBD  C37  C40  single    1.524  0.020  1.524
 ZBD  N6   C25  single    1.390  0.020  1.390
 ZBD  C8   C7   single    1.507  0.020  1.507
 ZBD  C8   C9   aromatic  1.388  0.020  1.388
 ZBD  C7   N1   single    1.447  0.020  1.447
 ZBD  F22  C15  single    1.331  0.020  1.331
 ZBD  N1   C24  single    1.390  0.020  1.390
 ZBD  C15  F23  single    1.332  0.020  1.332
 ZBD  C15  F21  single    1.333  0.020  1.333
 ZBD  C10  C9   aromatic  1.385  0.020  1.385
 ZBD  C38  O36  single    1.412  0.020  1.412
 ZBD  C25  C24  aromatic  1.396  0.020  1.396
 ZBD  C25  C26  aromatic  1.380  0.020  1.380
 ZBD  C24  C29  aromatic  1.380  0.020  1.380
 ZBD  C26  C27  aromatic  1.395  0.020  1.395
 ZBD  C29  C28  aromatic  1.396  0.020  1.396
 ZBD  C27  C28  aromatic  1.386  0.020  1.386
 ZBD  C7   H1   single    0.970  0.020  1.090
 ZBD  C7   H2   single    0.970  0.020  1.090
 ZBD  C10  H3   single    0.930  0.020  1.080
 ZBD  C13  H4   single    0.930  0.020  1.080
 ZBD  C26  H5   single    0.930  0.020  1.080
 ZBD  C28  H6   single    0.930  0.020  1.080
 ZBD  C32  H7   single    0.970  0.020  1.090
 ZBD  C32  H8   single    0.970  0.020  1.090
 ZBD  C33  H9   single    0.970  0.020  1.090
 ZBD  C33  H10  single    0.970  0.020  1.090
 ZBD  C34  H11  single    0.970  0.020  1.090
 ZBD  C34  H12  single    0.970  0.020  1.090
 ZBD  C39  H13  single    0.970  0.020  1.090
 ZBD  C39  H14  single    0.970  0.020  1.090
 ZBD  C39  H15  single    0.970  0.020  1.090
 ZBD  C37  H16  single    0.970  0.020  1.090
 ZBD  C40  H17  single    0.970  0.020  1.090
 ZBD  C40  H18  single    0.970  0.020  1.090
 ZBD  C40  H19  single    0.970  0.020  1.090
 ZBD  C35  H20  single    0.970  0.020  1.090
 ZBD  C35  H21  single    0.970  0.020  1.090
 ZBD  C38  H22  single    0.970  0.020  1.090
 ZBD  C38  H23  single    0.970  0.020  1.090
 ZBD  O36  H24  single    0.850  0.020  0.980
 ZBD  C27  H25  single    0.930  0.020  1.080
 ZBD  C29  H26  single    0.930  0.020  1.080
 ZBD  C12  H27  single    0.930  0.020  1.080
 ZBD  C9   H28  single    0.930  0.020  1.080
 ZBD  O17  H29  single    0.850  0.020  0.980

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
 ZBD  S5   N1   C24  112.92  3.000
 ZBD  C24  N1   C7   125.23  3.000
 ZBD  S5   N1   C7   121.60  3.000
 ZBD  H2   C7   H1   105.96  3.000
 ZBD  H2   C7   C8   110.58  3.000
 ZBD  H1   C7   C8   109.68  3.000
 ZBD  H2   C7   N1   108.95  3.000
 ZBD  H1   C7   N1   108.55  3.000
 ZBD  C8   C7   N1   112.87  3.000
 ZBD  C9   C8   C13  118.56  3.000
 ZBD  C9   C8   C7   121.70  3.000
 ZBD  C13  C8   C7   119.73  3.000
 ZBD  H3   C10  C9   117.99  3.000
 ZBD  H3   C10  C11  121.03  3.000
 ZBD  C9   C10  C11  120.98  3.000
 ZBD  H4   C13  C12  118.96  3.000
 ZBD  H4   C13  C8   119.91  3.000
 ZBD  C12  C13  C8   121.13  3.000
 ZBD  F23  C15  F22  107.66  3.000
 ZBD  F23  C15  F21  107.69  3.000
 ZBD  F22  C15  F21  107.42  3.000
 ZBD  F21  C15  C14  112.47  3.000
 ZBD  F23  C15  C14  111.67  3.000
 ZBD  F22  C15  C14  109.73  3.000
 ZBD  C29  C24  C25  121.16  3.000
 ZBD  C29  C24  N1   128.08  3.000
 ZBD  C25  C24  N1   110.77  3.000
 ZBD  H5   C26  C27  120.56  3.000
 ZBD  H5   C26  C25  121.29  3.000
 ZBD  C27  C26  C25  118.14  3.000
 ZBD  H6   C28  C29  119.07  3.000
 ZBD  H6   C28  C27  120.08  3.000
 ZBD  C29  C28  C27  120.85  3.000
 ZBD  N6   S5   O30  111.87  3.000
 ZBD  N6   S5   O31  111.96  3.000
 ZBD  O30  S5   O31  115.04  3.000
 ZBD  N6   S5   N1    92.40  3.000
 ZBD  O30  S5   N1   111.41  3.000
 ZBD  O31  S5   N1   112.04  3.000
 ZBD  N6   C25  C26  128.08  3.000
 ZBD  C26  C25  C24  120.88  3.000
 ZBD  N6   C25  C24  111.03  3.000
 ZBD  C32  N6   C25  125.48  3.000
 ZBD  C25  N6   S5   112.83  3.000
 ZBD  C32  N6   S5   120.42  3.000
 ZBD  H8   C32  H7   105.74  3.000
 ZBD  H8   C32  C33  110.84  3.000
 ZBD  H7   C32  C33  111.24  3.000
 ZBD  H8   C32  N6   108.11  3.000
 ZBD  H7   C32  N6   107.29  3.000
 ZBD  C33  C32  N6   113.27  3.000
 ZBD  H10  C33  H9   107.07  3.000
 ZBD  H10  C33  C34  110.22  3.000
 ZBD  H9   C33  C34  110.47  3.000
 ZBD  H10  C33  C32  109.82  3.000
 ZBD  H9   C33  C32  109.23  3.000
 ZBD  C34  C33  C32  109.98  3.000
 ZBD  H12  C34  H11  105.31  3.000
 ZBD  H12  C34  C2   109.28  3.000
 ZBD  H11  C34  C2   109.04  3.000
 ZBD  H12  C34  C33  109.89  3.000
 ZBD  H11  C34  C33  109.99  3.000
 ZBD  C2   C34  C33  113.03  3.000
 ZBD  O3   C2   N4   122.96  3.000
 ZBD  N4   C2   C34  116.11  3.000
 ZBD  O3   C2   C34  120.93  3.000
 ZBD  C37  N4   C39  117.85  3.000
 ZBD  C39  N4   C2   121.70  3.000
 ZBD  C37  N4   C2   120.31  3.000
 ZBD  H15  C39  H14  106.81  3.000
 ZBD  H15  C39  H13  108.47  3.000
 ZBD  H14  C39  H13  107.39  3.000
 ZBD  H15  C39  N4   111.99  3.000
 ZBD  H14  C39  N4   109.48  3.000
 ZBD  H13  C39  N4   112.43  3.000
 ZBD  H16  C37  C35  107.73  3.000
 ZBD  H16  C37  C40  107.99  3.000
 ZBD  C35  C37  C40  111.67  3.000
 ZBD  H16  C37  N4   106.00  3.000
 ZBD  C40  C37  N4   111.10  3.000
 ZBD  C35  C37  N4   112.05  3.000
 ZBD  H19  C40  H18  108.23  3.000
 ZBD  H19  C40  H17  107.96  3.000
 ZBD  H18  C40  H17  107.42  3.000
 ZBD  H19  C40  C37  110.95  3.000
 ZBD  H18  C40  C37  112.01  3.000
 ZBD  H17  C40  C37  110.11  3.000
 ZBD  H21  C35  H20  106.18  3.000
 ZBD  H21  C35  C38  109.23  3.000
 ZBD  H20  C35  C38  109.95  3.000
 ZBD  H21  C35  C37  107.32  3.000
 ZBD  H20  C35  C37  110.82  3.000
 ZBD  C38  C35  C37  113.06  3.000
 ZBD  H23  C38  H22  106.65  3.000
 ZBD  H23  C38  O36  111.17  3.000
 ZBD  H22  C38  O36  111.41  3.000
 ZBD  H23  C38  C35  109.83  3.000
 ZBD  H22  C38  C35  109.17  3.000
 ZBD  O36  C38  C35  108.57  3.000
 ZBD  H24  O36  C38  108.08  3.000
 ZBD  H25  C27  C28  119.98  3.000
 ZBD  H25  C27  C26  119.10  3.000
 ZBD  C28  C27  C26  120.92  3.000
 ZBD  H26  C29  C28  120.57  3.000
 ZBD  H26  C29  C24  121.38  3.000
 ZBD  C28  C29  C24  118.05  3.000
 ZBD  H27  C12  C11  122.18  3.000
 ZBD  H27  C12  C13  117.44  3.000
 ZBD  C11  C12  C13  120.38  3.000
 ZBD  C14  C11  C12  123.36  3.000
 ZBD  C14  C11  C10  118.21  3.000
 ZBD  C12  C11  C10  118.39  3.000
 ZBD  H28  C9   C10  118.80  3.000
 ZBD  H28  C9   C8   120.64  3.000
 ZBD  C10  C9   C8   120.56  3.000
 ZBD  C16  C14  O17  107.00  3.000
 ZBD  C16  C14  C11  112.41  3.000
 ZBD  O17  C14  C11  113.03  3.000
 ZBD  C11  C14  C15  108.26  3.000
 ZBD  C16  C14  C15  111.53  3.000
 ZBD  O17  C14  C15  104.36  3.000
 ZBD  H29  O17  C14  110.32  3.000
 ZBD  F18  C16  F19  106.93  3.000
 ZBD  F18  C16  F20  107.73  3.000
 ZBD  F19  C16  F20  107.33  3.000
 ZBD  F20  C16  C14  109.35  3.000
 ZBD  F18  C16  C14  113.86  3.000
 ZBD  F19  C16  C14  111.38  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
 ZBD  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 ZBD  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 ZBD  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 ZBD  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 ZBD  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 ZBD  CONST_06  C27  C28  C29  C24     0.00   0.0  0
 ZBD  CONST_07  C29  C24  C25  C26     0.00   0.0  0
 ZBD  CONST_08  C29  C28  C27  C26     0.00   0.0  0
 ZBD  CONST_09  C25  C24  C29  C28     0.00   0.0  0
 ZBD  CONST_10  C25  C26  C27  C28     0.00   0.0  0
 ZBD  CONST_11  C9   C8   C13  C12     0.00   0.0  0
 ZBD  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 ZBD  CONST_13  C12  C13  C8   C7    180.00   0.0  0
 ZBD  CONST_14  C10  C9   C8   C7    180.00   0.0  0
 ZBD  CONST_15  C14  C11  C12  C13   180.00   0.0  0
 ZBD  CONST_16  C14  C11  C10  C9    180.00   0.0  0
 ZBD  CONST_17  H26  C29  C24  N1      0.00   0.0  0
 ZBD  CONST_18  H27  C12  C13  C8    180.00   0.0  0
 ZBD  CONST_19  H3   C10  C9   C8    180.00   0.0  0
 ZBD  CONST_20  H28  C9   C8   C13   180.00   0.0  0
 ZBD  CONST_21  H5   C26  C25  C24   180.00   0.0  0
 ZBD  CONST_22  H6   C28  C29  C24   180.00   0.0  0
 ZBD  CONST_23  H25  C27  C26  C25   180.00   0.0  0
 ZBD  CONST_24  H4   C13  C12  C11   180.00   0.0  0
 ZBD  CONST_25  C37  N4   C2   C34   180.00   0.0  0
 ZBD  CONST_26  C39  N4   C2   C34     0.00   0.0  0
 ZBD  CONST_27  O3   C2   N4   C39   180.00   0.0  0
 ZBD  CONST_28  O3   C2   N4   C37     0.00   0.0  0
 ZBD  Var_01    C25  N6   S5   N1     -2.25  30.0  1
 ZBD  Var_02    N6   S5   N1   C24     1.44  30.0  1
 ZBD  Var_03    S5   N6   C25  C24     2.47  30.0  1
 ZBD  Var_04    C25  C24  N1   S5     -0.27  30.0  1
 ZBD  Var_05    C13  C8   C7   N1   -142.65  30.0  2
 ZBD  Var_06    S5   N1   C7   C8   -116.48  30.0  3
 ZBD  Var_07    O17  C14  C11  C10   -21.52  30.0  2
 ZBD  Var_08    C33  C32  N6   S5     95.23  30.0  2
 ZBD  Var_09    C34  C33  C32  N6   -179.95  30.0  2
 ZBD  Var_10    F19  C16  C14  C11   169.00  30.0  3
 ZBD  Var_11    F22  C15  C14  C11   -60.91  30.0  3
 ZBD  Var_12    C2   C34  C33  C32   179.95  30.0  1
 ZBD  Var_13    O3   C2   C34  C33     3.10  30.0  3
 ZBD  Var_14    O36  C38  C35  C37  -175.78  30.0  3
 ZBD  Var_15    H13  C39  N4   C2     67.02  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZBD  chir_01  C37  N4  C35  C40  negativ

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
 ZBD  plan-1  C7   0.020
 ZBD  plan-1  C8   0.020
 ZBD  plan-1  C10  0.020
 ZBD  plan-1  C13  0.020
 ZBD  plan-1  C12  0.020
 ZBD  plan-1  C11  0.020
 ZBD  plan-1  C9   0.020
 ZBD  plan-1  C14  0.020
 ZBD  plan-1  H3   0.020
 ZBD  plan-1  H4   0.020
 ZBD  plan-1  H27  0.020
 ZBD  plan-1  H28  0.020
 ZBD  plan-2  N1   0.020
 ZBD  plan-2  C24  0.020
 ZBD  plan-2  C26  0.020
 ZBD  plan-2  C28  0.020
 ZBD  plan-2  C25  0.020
 ZBD  plan-2  N6   0.020
 ZBD  plan-2  C27  0.020
 ZBD  plan-2  C29  0.020
 ZBD  plan-2  H5   0.020
 ZBD  plan-2  H6   0.020
 ZBD  plan-2  H25  0.020
 ZBD  plan-2  H26  0.020
 ZBD  plan-3  C34  0.020
 ZBD  plan-3  C2   0.020
 ZBD  plan-3  N4   0.020
 ZBD  plan-3  C39  0.020
 ZBD  plan-3  C37  0.020
 ZBD  plan-3  O3   0.020
 ZBD  plan-4  N1   0.020
 ZBD  plan-4  C7   0.020
 ZBD  plan-4  C24  0.020
 ZBD  plan-4  S5   0.020
 ZBD  plan-5  S5   0.020
 ZBD  plan-5  C25  0.020
 ZBD  plan-5  N6   0.020
 ZBD  plan-5  C32  0.020

