# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 01:11:31 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
#
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
 B5Z  B5Z  ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide  ligand  59  33  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B5Z
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
 B5Z  CAL  C  CH2   0  -0.460  -7.7586  -4.4496   0.9326
 B5Z  CAM  C  CH2   0  -0.460  -7.0482  -5.1370  -0.1696
 B5Z  CBF  C  CH1   0  -0.442  -7.2503  -3.6428  -0.2386
 B5Z  CAY  C  C     0   0.620  -6.0759  -2.7789  -0.0147
 B5Z  OAB  O  O     0  -0.456  -5.1556  -3.0512   0.7342
 B5Z  NAU  N  NH1   0  -0.716  -6.0830  -1.6068  -0.7228
 B5Z  CBC  C  CR5   0   0.311  -5.1155  -0.6450  -0.6601
 B5Z  NAQ  N  N     0  -0.446  -5.2085   0.4400  -1.3527
 B5Z  SAW  S  S2    0   0.219  -3.7066  -0.8265   0.3608
 B5Z  CBE  C  CR56  0  -0.063  -3.1877   0.7417  -0.2109
 B5Z  NAR  N  N     0  -0.441  -2.0849   1.3434   0.1689
 B5Z  CBD  C  CR56  0   0.287  -4.1289   1.2466  -1.1170
 B5Z  CAG  C  CR16  0  -0.204  -3.8615   2.4936  -1.6698
 B5Z  CAF  C  CR16  0  -0.328  -2.7033   3.1382  -1.2796
 B5Z  CBB  C  CR6   0   0.209  -1.8341   2.5438  -0.3519
 B5Z  CBA  C  CR6   0   0.081  -0.5904   3.2135   0.0863
 B5Z  CAH  C  CR16  0  -0.345   0.4617   2.4425   0.5785
 B5Z  CAE  C  CR16  0  -0.344  -0.4650   4.6018   0.0420
 B5Z  CAC  C  CR16  0  -0.230   0.7035   5.2010   0.4861
 B5Z  CAD  C  CR16  0  -0.343   1.7563   4.4341   0.9559
 B5Z  CAZ  C  CR6   0   0.395   1.6440   3.0436   1.0023
 B5Z  NAT  N  NH1   0  -0.787   2.7097   2.3129   1.5303
 B5Z  CAX  C  C     0   0.718   3.1229   1.0712   1.1023
 B5Z  OAA  O  O     0  -0.520   2.5821   0.4683   0.1870
 B5Z  NAS  N  NH1   0  -0.675   4.1662   0.5740   1.8069
 B5Z  CAI  C  CH2   0  -0.296   4.8512  -0.6371   1.4256
 B5Z  CAN  C  CH2   0  -0.269   6.0549  -0.3654   0.5246
 B5Z  NBG  N  NT    0  -0.431   6.6924  -1.5964   0.1042
 B5Z  CAO  C  CH2   0  -0.304   8.0877  -1.4140  -0.2522
 B5Z  CAJ  C  CH2   0  -0.188   8.7068  -2.7521  -0.6096
 B5Z  OAV  O  O2    0  -0.486   8.0145  -3.3805  -1.6663
 B5Z  CAK  C  CH2   0  -0.185   6.6529  -3.5547  -1.3415
 B5Z  CAP  C  CH2   0  -0.310   5.9890  -2.2362  -0.9933
 B5Z  H1   H  HCH2  0   0.273  -8.8321  -4.5568   1.0081
 B5Z  H2   H  HCH2  0   0.266  -7.2444  -4.3270   1.8768
 B5Z  H3   H  HCH2  0   0.266  -6.0420  -5.4915   0.0118
 B5Z  H4   H  HCH2  0   0.273  -7.6215  -5.7290  -0.8698
 B5Z  H5   H  HCH1  0   0.295  -7.9903  -3.2778  -0.9406
 B5Z  H6   H  HCR6  0   0.279  -4.5354   2.9417  -2.3880
 B5Z  H8   H  HCR6  0   0.275  -2.4642   4.1001  -1.7101
 B5Z  H9   H  HCR6  0   0.262   0.3439   1.3718   0.6345
 B5Z  H10  H  HCR6  0   0.253  -1.2796   5.2223  -0.3071
 B5Z  H11  H  HCR6  0   0.261   0.7978   6.2787   0.4646
 B5Z  H12  H  HCR6  0   0.269   2.6690   4.9135   1.2889
 B5Z  H13  H  HNH1  0   0.405   3.3383   2.8327   2.1234
 B5Z  H14  H  HNH1  0   0.397   4.5920   1.1373   2.5252
 B5Z  H15  H  HCH2  0   0.248   5.1857  -1.1459   2.3306
 B5Z  H16  H  HCH2  0   0.245   4.1365  -1.2965   0.9350
 B5Z  H17  H  HCH2  0   0.202   5.7426   0.2531  -0.3330
 B5Z  H18  H  HCH2  0   0.236   6.7800   0.2275   1.0878
 B5Z  H20  H  HCH2  0   0.198   8.2102  -0.7120  -1.0947
 B5Z  H21  H  HCH2  0   0.242   8.6293  -0.9939   0.5988
 B5Z  H22  H  HCH2  0   0.236   9.7404  -2.6152  -0.9312
 B5Z  H23  H  HCH2  0   0.199   8.7117  -3.3949   0.2823
 B5Z  H24  H  HCH2  0   0.236   6.1640  -4.0015  -2.2084
 B5Z  H25  H  HCH2  0   0.200   6.5441  -4.2492  -0.4964
 B5Z  H26  H  HCH2  0   0.242   4.9533  -2.4363  -0.7123
 B5Z  H27  H  HCH2  0   0.200   5.9631  -1.5876  -1.8862
 B5Z  H7   H  HNH1  0   0.432  -6.8549  -1.4028  -1.3431

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
 B5Z  CAL  CAM  single    1.480  0.020  1.480
 B5Z  CAL  CBF  single    1.510  0.020  1.510
 B5Z  CAM  CBF  single    1.509  0.020  1.509
 B5Z  CBF  CAY  single    1.475  0.020  1.475
 B5Z  CAY  OAB  double    1.217  0.020  1.217
 B5Z  CAY  NAU  single    1.369  0.020  1.369
 B5Z  NAU  CBC  single    1.366  0.020  1.366
 B5Z  CBC  NAQ  aromatic  1.291  0.020  1.291
 B5Z  CBC  SAW  aromatic  1.749  0.020  1.749
 B5Z  NAQ  CBD  aromatic  1.368  0.020  1.368
 B5Z  SAW  CBE  aromatic  1.748  0.020  1.748
 B5Z  CBE  NAR  aromatic  1.312  0.020  1.312
 B5Z  CBE  CBD  aromatic  1.401  0.020  1.401
 B5Z  NAR  CBB  aromatic  1.332  0.020  1.332
 B5Z  CBD  CAG  aromatic  1.390  0.020  1.390
 B5Z  CAG  CAF  aromatic  1.382  0.020  1.382
 B5Z  CAF  CBB  aromatic  1.403  0.020  1.403
 B5Z  CBB  CBA  single    1.479  0.020  1.479
 B5Z  CBA  CAH  aromatic  1.394  0.020  1.394
 B5Z  CBA  CAE  aromatic  1.395  0.020  1.395
 B5Z  CAH  CAZ  aromatic  1.392  0.020  1.392
 B5Z  CAE  CAC  aromatic  1.386  0.020  1.386
 B5Z  CAC  CAD  aromatic  1.385  0.020  1.385
 B5Z  CAD  CAZ  aromatic  1.396  0.020  1.396
 B5Z  CAZ  NAT  single    1.396  0.020  1.396
 B5Z  NAT  CAX  single    1.377  0.020  1.377
 B5Z  CAX  OAA  double    1.222  0.020  1.222
 B5Z  CAX  NAS  single    1.354  0.020  1.354
 B5Z  NAS  CAI  single    1.443  0.020  1.443
 B5Z  CAI  CAN  single    1.528  0.020  1.528
 B5Z  CAN  NBG  single    1.449  0.020  1.449
 B5Z  NBG  CAO  single    1.452  0.020  1.452
 B5Z  NBG  CAP  single    1.452  0.020  1.452
 B5Z  CAO  CAJ  single    1.517  0.020  1.517
 B5Z  CAJ  OAV  single    1.411  0.020  1.411
 B5Z  OAV  CAK  single    1.411  0.020  1.411
 B5Z  CAK  CAP  single    1.517  0.020  1.517
 B5Z  CAL  H1   single    0.970  0.020  1.090
 B5Z  CAL  H2   single    0.970  0.020  1.090
 B5Z  CAM  H3   single    0.970  0.020  1.090
 B5Z  CAM  H4   single    0.970  0.020  1.090
 B5Z  CBF  H5   single    0.970  0.020  1.090
 B5Z  CAG  H6   single    0.930  0.020  1.080
 B5Z  CAF  H8   single    0.930  0.020  1.080
 B5Z  CAH  H9   single    0.930  0.020  1.080
 B5Z  CAE  H10  single    0.930  0.020  1.080
 B5Z  CAC  H11  single    0.930  0.020  1.080
 B5Z  CAD  H12  single    0.930  0.020  1.080
 B5Z  NAT  H13  single    0.860  0.020  1.020
 B5Z  NAS  H14  single    0.860  0.020  1.020
 B5Z  CAI  H15  single    0.970  0.020  1.090
 B5Z  CAI  H16  single    0.970  0.020  1.090
 B5Z  CAN  H17  single    0.970  0.020  1.090
 B5Z  CAN  H18  single    0.970  0.020  1.090
 B5Z  CAO  H20  single    0.970  0.020  1.090
 B5Z  CAO  H21  single    0.970  0.020  1.090
 B5Z  CAJ  H22  single    0.970  0.020  1.090
 B5Z  CAJ  H23  single    0.970  0.020  1.090
 B5Z  CAK  H24  single    0.970  0.020  1.090
 B5Z  CAK  H25  single    0.970  0.020  1.090
 B5Z  CAP  H26  single    0.970  0.020  1.090
 B5Z  CAP  H27  single    0.970  0.020  1.090
 B5Z  NAU  H7   single    0.860  0.020  1.020

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
 B5Z  H2   CAL  H1   114.95  3.000
 B5Z  H2   CAL  CBF  117.14  3.000
 B5Z  H1   CAL  CBF  116.18  3.000
 B5Z  H2   CAL  CAM  118.31  3.000
 B5Z  H1   CAL  CAM  118.83  3.000
 B5Z  CBF  CAL  CAM   60.61  3.000
 B5Z  H4   CAM  H3   114.97  3.000
 B5Z  H4   CAM  CBF  116.19  3.000
 B5Z  H3   CAM  CBF  117.16  3.000
 B5Z  H4   CAM  CAL  118.81  3.000
 B5Z  H3   CAM  CAL  118.26  3.000
 B5Z  CBF  CAM  CAL   60.67  3.000
 B5Z  H5   CBF  CAY  116.42  3.000
 B5Z  H5   CBF  CAM  117.04  3.000
 B5Z  CAY  CBF  CAM  117.79  3.000
 B5Z  H5   CBF  CAL  116.91  3.000
 B5Z  CAY  CBF  CAL  117.59  3.000
 B5Z  CAM  CBF  CAL   58.72  3.000
 B5Z  NAU  CAY  OAB  120.90  3.000
 B5Z  NAU  CAY  CBF  114.75  3.000
 B5Z  OAB  CAY  CBF  124.35  3.000
 B5Z  H7   NAU  CBC  115.27  3.000
 B5Z  H7   NAU  CAY  119.60  3.000
 B5Z  CBC  NAU  CAY  125.13  3.000
 B5Z  SAW  CBC  NAQ  117.29  3.000
 B5Z  SAW  CBC  NAU  121.62  3.000
 B5Z  NAQ  CBC  NAU  121.09  3.000
 B5Z  CBD  NAQ  CBC  110.26  3.000
 B5Z  CBE  SAW  CBC   87.43  3.000
 B5Z  CBD  CBE  NAR  125.92  3.000
 B5Z  CBD  CBE  SAW  109.61  3.000
 B5Z  NAR  CBE  SAW  124.48  3.000
 B5Z  CBB  NAR  CBE  117.27  3.000
 B5Z  CAG  CBD  CBE  116.83  3.000
 B5Z  CAG  CBD  NAQ  127.75  3.000
 B5Z  CBE  CBD  NAQ  115.42  3.000
 B5Z  H6   CAG  CAF  121.08  3.000
 B5Z  H6   CAG  CBD  121.04  3.000
 B5Z  CAF  CAG  CBD  117.87  3.000
 B5Z  H8   CAF  CBB  120.22  3.000
 B5Z  H8   CAF  CAG  119.23  3.000
 B5Z  CBB  CAF  CAG  120.55  3.000
 B5Z  CBA  CBB  CAF  121.66  3.000
 B5Z  CBA  CBB  NAR  116.78  3.000
 B5Z  CAF  CBB  NAR  121.56  3.000
 B5Z  CAE  CBA  CAH  119.60  3.000
 B5Z  CAE  CBA  CBB  121.13  3.000
 B5Z  CAH  CBA  CBB  119.26  3.000
 B5Z  H9   CAH  CAZ  120.36  3.000
 B5Z  H9   CAH  CBA  119.00  3.000
 B5Z  CAZ  CAH  CBA  120.63  3.000
 B5Z  H10  CAE  CAC  119.35  3.000
 B5Z  H10  CAE  CBA  120.90  3.000
 B5Z  CAC  CAE  CBA  119.73  3.000
 B5Z  H11  CAC  CAD  119.48  3.000
 B5Z  H11  CAC  CAE  119.84  3.000
 B5Z  CAD  CAC  CAE  120.68  3.000
 B5Z  H12  CAD  CAZ  119.89  3.000
 B5Z  H12  CAD  CAC  119.99  3.000
 B5Z  CAZ  CAD  CAC  120.12  3.000
 B5Z  NAT  CAZ  CAD  118.21  3.000
 B5Z  NAT  CAZ  CAH  122.51  3.000
 B5Z  CAD  CAZ  CAH  119.22  3.000
 B5Z  H13  NAT  CAX  117.42  3.000
 B5Z  H13  NAT  CAZ  115.37  3.000
 B5Z  CAX  NAT  CAZ  125.71  3.000
 B5Z  NAS  CAX  OAA  123.34  3.000
 B5Z  NAS  CAX  NAT  113.63  3.000
 B5Z  OAA  CAX  NAT  123.01  3.000
 B5Z  H14  NAS  CAI  117.21  3.000
 B5Z  H14  NAS  CAX  119.44  3.000
 B5Z  CAI  NAS  CAX  122.47  3.000
 B5Z  H16  CAI  H15  107.01  3.000
 B5Z  H16  CAI  CAN  111.04  3.000
 B5Z  H15  CAI  CAN  109.31  3.000
 B5Z  H16  CAI  NAS  108.41  3.000
 B5Z  H15  CAI  NAS  108.53  3.000
 B5Z  CAN  CAI  NAS  112.37  3.000
 B5Z  H18  CAN  H17  106.52  3.000
 B5Z  H18  CAN  NBG  108.58  3.000
 B5Z  H17  CAN  NBG  112.06  3.000
 B5Z  H18  CAN  CAI  108.38  3.000
 B5Z  H17  CAN  CAI  109.59  3.000
 B5Z  NBG  CAN  CAI  111.51  3.000
 B5Z  CAP  NBG  CAO  109.59  3.000
 B5Z  CAP  NBG  CAN  112.37  3.000
 B5Z  CAO  NBG  CAN  112.80  3.000
 B5Z  H21  CAO  H20  107.16  3.000
 B5Z  H21  CAO  CAJ  108.68  3.000
 B5Z  H20  CAO  CAJ  109.62  3.000
 B5Z  H21  CAO  NBG  109.49  3.000
 B5Z  H20  CAO  NBG  111.97  3.000
 B5Z  CAJ  CAO  NBG  109.83  3.000
 B5Z  H23  CAJ  H22  107.95  3.000
 B5Z  H23  CAJ  OAV  110.45  3.000
 B5Z  H22  CAJ  OAV  107.46  3.000
 B5Z  H23  CAJ  CAO  109.05  3.000
 B5Z  H22  CAJ  CAO  110.20  3.000
 B5Z  OAV  CAJ  CAO  111.66  3.000
 B5Z  CAK  OAV  CAJ  110.86  3.000
 B5Z  H25  CAK  H24  107.93  3.000
 B5Z  H25  CAK  CAP  109.23  3.000
 B5Z  H24  CAK  CAP  110.01  3.000
 B5Z  H25  CAK  OAV  110.52  3.000
 B5Z  H24  CAK  OAV  107.47  3.000
 B5Z  CAP  CAK  OAV  111.60  3.000
 B5Z  H27  CAP  H26  107.08  3.000
 B5Z  H27  CAP  CAK  109.60  3.000
 B5Z  H26  CAP  CAK  108.36  3.000
 B5Z  H27  CAP  NBG  111.34  3.000
 B5Z  H26  CAP  NBG  110.22  3.000
 B5Z  CAK  CAP  NBG  110.15  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
 B5Z  CONST_01  CBE  CBD  NAQ  CBC     0.00   0.0  0
 B5Z  CONST_02  CAG  CBD  NAQ  CBC   180.00   0.0  0
 B5Z  CONST_03  NAR  CBE  SAW  CBC   180.00   0.0  0
 B5Z  CONST_04  CBD  CBE  SAW  CBC     0.00   0.0  0
 B5Z  CONST_05  CBE  SAW  CBC  NAQ     0.00   0.0  0
 B5Z  CONST_06  SAW  CBE  CBD  NAQ     0.00   0.0  0
 B5Z  CONST_07  NAR  CBE  CBD  NAQ   180.00   0.0  0
 B5Z  CONST_08  CAF  CAG  CBD  NAQ   180.00   0.0  0
 B5Z  CONST_09  CBD  NAQ  CBC  SAW     0.00   0.0  0
 B5Z  CONST_10  CBB  NAR  CBE  SAW   180.00   0.0  0
 B5Z  CONST_11  CAG  CBD  CBE  SAW   180.00   0.0  0
 B5Z  CONST_12  CAF  CBB  NAR  CBE     0.00   0.0  0
 B5Z  CONST_13  CBA  CBB  NAR  CBE   180.00   0.0  0
 B5Z  CONST_14  CAF  CAG  CBD  CBE     0.00   0.0  0
 B5Z  CONST_15  CAG  CBD  CBE  NAR     0.00   0.0  0
 B5Z  CONST_16  CAG  CAF  CBB  NAR     0.00   0.0  0
 B5Z  CONST_19  CBB  NAR  CBE  CBD     0.00   0.0  0
 B5Z  CONST_20  CBB  CAF  CAG  CBD     0.00   0.0  0
 B5Z  CONST_21  CBA  CBB  CAF  CAG   180.00   0.0  0
 B5Z  CONST_24  CAZ  CAH  CBA  CBB   180.00   0.0  0
 B5Z  CONST_25  CAC  CAE  CBA  CBB   180.00   0.0  0
 B5Z  CONST_26  CAD  CAZ  CAH  CBA     0.00   0.0  0
 B5Z  CONST_27  CAD  CAC  CAE  CBA     0.00   0.0  0
 B5Z  CONST_28  CAC  CAE  CBA  CAH     0.00   0.0  0
 B5Z  CONST_29  CAC  CAD  CAZ  CAH     0.00   0.0  0
 B5Z  CONST_30  CAZ  CAH  CBA  CAE     0.00   0.0  0
 B5Z  CONST_31  CAZ  CAD  CAC  CAE     0.00   0.0  0
 B5Z  CONST_32  CBD  NAQ  CBC  NAU   180.00   0.0  0
 B5Z  CONST_33  CBE  SAW  CBC  NAU   180.00   0.0  0
 B5Z  CONST_34  NAT  CAZ  CAH  CBA   180.00   0.0  0
 B5Z  CONST_35  NAT  CAZ  CAD  CAC   180.00   0.0  0
 B5Z  CONST_36  H6   CAG  CBD  NAQ     0.00   0.0  0
 B5Z  CONST_37  H8   CAF  CBB  NAR   180.00   0.0  0
 B5Z  CONST_38  H9   CAH  CBA  CBB     0.00   0.0  0
 B5Z  CONST_39  H10  CAE  CBA  CBB     0.00   0.0  0
 B5Z  CONST_40  H11  CAC  CAE  CBA   180.00   0.0  0
 B5Z  CONST_41  H12  CAD  CAZ  CAH   180.00   0.0  0
 B5Z  CONST_42  CBC  NAU  CAY  CBF   180.00   0.0  0
 B5Z  CONST_43  NAQ  CBC  NAU  CAY   180.00   0.0  0
 B5Z  CONST_44  SAW  CBC  NAU  CAY     0.00   0.0  0
 B5Z  CONST_47  H7   NAU  CBC  NAQ     0.00   0.0  0
 B5Z  CONST_49  CBC  NAU  CAY  OAB     0.00   0.0  0
 B5Z  CONST_50  OAA  CAX  NAT  CAZ     0.00   0.0  0
 B5Z  CONST_51  NAS  CAX  NAT  CAZ   180.00   0.0  0
 B5Z  CONST_52  CAI  NAS  CAX  OAA     0.00   0.0  0
 B5Z  CONST_53  CAI  NAS  CAX  NAT   180.00   0.0  0
 B5Z  CONST_54  H14  NAS  CAX  OAA   180.00   0.0  0
 B5Z  Var_01    OAV  CAJ  CAO  NBG    57.56  30.0  1
 B5Z  Var_02    OAV  CAK  CAP  NBG   -57.06  30.0  1
 B5Z  Var_03    CAK  CAP  NBG  CAO    56.87  30.0  1
 B5Z  Var_04    CAP  NBG  CAO  CAJ   -56.99  30.0  1
 B5Z  Var_05    CAP  CAK  OAV  CAJ    56.83  30.0  1
 B5Z  Var_06    CAY  CBF  CAM  CAL   107.00  30.0  1
 B5Z  Var_07    OAB  CAY  CBF  CAL    34.44  30.0  3
 B5Z  Var_08    CAO  NBG  CAN  CAI  -155.80  30.0  3
 B5Z  Var_09    NBG  CAN  CAI  NAS  -177.41  30.0  3
 B5Z  Var_10    CAN  CAI  NAS  CAX    92.25  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
 B5Z  chir_01  CBF  CAL  CAM  CAY  both

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
 B5Z  plan-1  CBB  0.020
 B5Z  plan-1  CBA  0.020
 B5Z  plan-1  CAH  0.020
 B5Z  plan-1  CAE  0.020
 B5Z  plan-1  CAC  0.020
 B5Z  plan-1  CAD  0.020
 B5Z  plan-1  CAZ  0.020
 B5Z  plan-1  NAT  0.020
 B5Z  plan-1  H9   0.020
 B5Z  plan-1  H10  0.020
 B5Z  plan-1  H11  0.020
 B5Z  plan-1  H12  0.020
 B5Z  plan-2  CBF  0.020
 B5Z  plan-2  CAY  0.020
 B5Z  plan-2  OAB  0.020
 B5Z  plan-2  NAU  0.020
 B5Z  plan-2  CBC  0.020
 B5Z  plan-2  H7   0.020
 B5Z  plan-3  NAU  0.020
 B5Z  plan-3  CBC  0.020
 B5Z  plan-3  NAQ  0.020
 B5Z  plan-3  SAW  0.020
 B5Z  plan-3  CBE  0.020
 B5Z  plan-3  NAR  0.020
 B5Z  plan-3  CBD  0.020
 B5Z  plan-3  CAG  0.020
 B5Z  plan-3  CAF  0.020
 B5Z  plan-3  CBB  0.020
 B5Z  plan-3  CBA  0.020
 B5Z  plan-3  H6   0.020
 B5Z  plan-3  H8   0.020
 B5Z  plan-4  CAZ  0.020
 B5Z  plan-4  NAT  0.020
 B5Z  plan-4  CAX  0.020
 B5Z  plan-4  OAA  0.020
 B5Z  plan-4  NAS  0.020
 B5Z  plan-4  CAI  0.020
 B5Z  plan-4  H13  0.020
 B5Z  plan-4  H14  0.020

