# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:24:44 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
#
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
 09L  09L  "4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one"  ligand  55  32  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_09L
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
 09L  CAJ  C  CH2   0  -0.462   8.3119   2.1502  -0.2872
 09L  CAK  C  CH2   0  -0.462   7.3532   2.9759  -1.0623
 09L  CAI  C  CH1   0  -0.433   7.0038   1.5459  -0.7295
 09L  CAL  C  C     0   0.601   5.9668   1.3259   0.3166
 09L  OAB  O  O     0  -0.511   5.9231   2.0627   1.2963
 09L  NAE  N  NT    0  -0.479   5.0967   0.2970   0.1685
 09L  CAM  C  CH2   0  -0.318   4.9340  -0.5586  -0.9922
 09L  CAO  C  CH2   0  -0.307   3.5573  -0.3547  -1.6115
 09L  CAN  C  CH2   0  -0.312   4.0647   0.0644   1.1625
 09L  CAP  C  CH2   0  -0.309   2.6822   0.2800   0.5624
 09L  NAF  N  NT    0  -0.449   2.5147  -0.5486  -0.6191
 09L  CAQ  C  C     0   0.528   1.5918  -1.5185  -0.7634
 09L  OAC  O  O     0  -0.478   1.5805  -2.3135  -1.6912
 09L  CAR  C  CR6   0  -0.288   0.4999  -1.5710   0.2622
 09L  CAS  C  CR16  0  -0.276  -0.4778  -0.5840   0.3259
 09L  CAU  C  CR6   0   0.538   0.3823  -2.6619   1.1040
 09L  FAA  F  F     0  -0.303   1.3306  -3.6102   1.0644
 09L  CAX  C  CR16  0  -0.397  -0.6594  -2.7875   2.0001
 09L  CAW  C  CR16  0  -0.286  -1.6231  -1.7913   2.0422
 09L  CAT  C  CR6   0   0.161  -1.5451  -0.6801   1.2093
 09L  CAV  C  CH2   0  -0.616  -2.5908   0.3941   1.2609
 09L  CAY  C  CR6   0   0.196  -3.7473   0.1704   0.3234
 09L  CAZ  C  CR66  0   0.115  -4.8309   1.1306   0.2694
 09L  CBB  C  CR16  0  -0.334  -4.8629   2.2856   1.0605
 09L  CBE  C  CR16  0  -0.225  -5.9243   3.1611   0.9640
 09L  CBF  C  CR16  0  -0.246  -6.9759   2.9081   0.0802
 09L  CBD  C  CR16  0  -0.273  -6.9599   1.7751  -0.7057
 09L  CBA  C  CR66  0  -0.054  -5.8902   0.8840  -0.6142
 09L  CBC  C  CR6   0   0.510  -5.8656  -0.3221  -1.4416
 09L  OAD  O  O     0  -0.472  -6.7334  -0.6401  -2.2425
 09L  NAH  N  NR16  0  -0.508  -4.7624  -1.0961  -1.2447
 09L  NAG  N  N     0  -0.222  -3.7399  -0.8824  -0.4096
 09L  H1   H  HCH2  0   0.262   9.2015   1.7869  -0.7839
 09L  H2   H  HCH2  0   0.257   8.4339   2.3607   0.7667
 09L  H3   H  HCH2  0   0.257   6.8116   3.7536  -0.5407
 09L  H4   H  HCH2  0   0.262   7.5722   3.1927  -2.0992
 09L  H5   H  HCH1  0   0.287   7.0783   0.8506  -1.5515
 09L  H6   H  HCH2  0   0.277   5.6898  -0.3644  -1.7453
 09L  H7   H  HCH2  0   0.257   5.0475  -1.6023  -0.6839
 09L  H8   H  HCH2  0   0.259   3.4813   0.6625  -2.0076
 09L  H9   H  HCH2  0   0.278   3.4159  -1.0494  -2.4348
 09L  H10  H  HCH2  0   0.251   4.1483  -0.9645   1.5270
 09L  H11  H  HCH2  0   0.279   4.2040   0.7323   2.0070
 09L  H12  H  HCH2  0   0.282   1.9291   0.0430   1.3091
 09L  H13  H  HCH2  0   0.258   2.5561   1.3315   0.2889
 09L  H14  H  HCR6  0   0.271  -0.4018   0.2777  -0.3278
 09L  H15  H  HCR6  0   0.284  -0.7135  -3.6458   2.6567
 09L  H16  H  HCR6  0   0.266  -2.4424  -1.8823   2.7443
 09L  H17  H  HCH2  0   0.286  -2.9813   0.4815   2.2789
 09L  H18  H  HCH2  0   0.285  -2.1401   1.3641   1.0330
 09L  H19  H  HCR6  0   0.275  -4.0597   2.4987   1.7526
 09L  H20  H  HCR6  0   0.276  -5.9418   4.0511   1.5787
 09L  H21  H  HCR6  0   0.274  -7.8025   3.6024   0.0134
 09L  H22  H  HCR6  0   0.271  -7.7696   1.5719  -1.3933
 09L  H23  H  HNR6  0   0.422  -4.6826  -1.9472  -1.7836

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
 09L  CBF  CBD  aromatic  1.379  0.020  1.389
 09L  CBF  CBE  aromatic  1.397  0.020  1.387
 09L  CBD  CBA  aromatic  1.395  0.020  1.411
 09L  OAD  CBC  double    1.223  0.020  1.189
 09L  CBE  CBB  aromatic  1.379  0.020  1.389
 09L  CBA  CBC  single    1.463  0.020  1.541
 09L  CBA  CAZ  aromatic  1.401  0.020  1.366
 09L  CBC  NAH  single    1.362  0.020  1.471
 09L  CBB  CAZ  aromatic  1.400  0.020  1.411
 09L  CAZ  CAY  single    1.449  0.020  1.540
 09L  NAH  NAG  single    1.337  0.020  1.441
 09L  CAY  NAG  double    1.283  0.020  1.465
 09L  CAY  CAV  single    1.505  0.020  1.547
 09L  CAV  CAT  single    1.500  0.020  1.550
 09L  OAC  CAQ  double    1.222  0.020  1.191
 09L  CAS  CAT  aromatic  1.389  0.020  1.391
 09L  CAS  CAR  aromatic  1.391  0.020  1.391
 09L  CAT  CAW  aromatic  1.391  0.020  1.391
 09L  CAQ  CAR  single    1.499  0.020  1.544
 09L  CAQ  NAF  single    1.347  0.020  1.475
 09L  CAO  NAF  single    1.452  0.020  1.460
 09L  CAO  CAM  single    1.523  0.020  1.535
 09L  CAR  CAU  aromatic  1.383  0.020  1.391
 09L  NAF  CAP  single    1.453  0.020  1.461
 09L  CAW  CAX  aromatic  1.387  0.020  1.390
 09L  CAM  NAE  single    1.451  0.020  1.461
 09L  CAP  CAN  single    1.522  0.020  1.536
 09L  CAU  CAX  aromatic  1.380  0.020  1.391
 09L  CAU  FAA  single    1.342  0.020  1.367
 09L  NAE  CAN  single    1.452  0.020  1.460
 09L  NAE  CAL  single    1.356  0.020  1.477
 09L  OAB  CAL  double    1.227  0.020  1.189
 09L  CAL  CAI  single    1.489  0.020  1.547
 09L  CAI  CAJ  single    1.507  0.020  1.531
 09L  CAI  CAK  single    1.509  0.020  1.531
 09L  CAJ  CAK  single    1.484  0.020  1.531
 09L  CAJ  H1   single    0.970  0.020  1.090
 09L  CAJ  H2   single    0.970  0.020  1.090
 09L  CAK  H3   single    0.970  0.020  1.090
 09L  CAK  H4   single    0.970  0.020  1.090
 09L  CAI  H5   single    0.970  0.020  1.090
 09L  CAM  H6   single    0.970  0.020  1.090
 09L  CAM  H7   single    0.970  0.020  1.090
 09L  CAO  H8   single    0.970  0.020  1.090
 09L  CAO  H9   single    0.970  0.020  1.090
 09L  CAN  H10  single    0.970  0.020  1.090
 09L  CAN  H11  single    0.970  0.020  1.090
 09L  CAP  H12  single    0.970  0.020  1.090
 09L  CAP  H13  single    0.970  0.020  1.090
 09L  CAS  H14  single    0.930  0.020  1.080
 09L  CAX  H15  single    0.930  0.020  1.080
 09L  CAW  H16  single    0.930  0.020  1.080
 09L  CAV  H17  single    0.970  0.020  1.090
 09L  CAV  H18  single    0.970  0.020  1.090
 09L  CBB  H19  single    0.930  0.020  1.080
 09L  CBE  H20  single    0.930  0.020  1.080
 09L  CBF  H21  single    0.930  0.020  1.080
 09L  CBD  H22  single    0.930  0.020  1.080
 09L  NAH  H23  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
 09L  H2   CAJ  H1   114.83  3.000
 09L  H2   CAJ  CAI  117.51  3.000
 09L  H1   CAJ  CAI  116.38  3.000
 09L  H2   CAJ  CAK  118.27  3.000
 09L  H1   CAJ  CAK  118.58  3.000
 09L  CAI  CAJ  CAK   60.60  3.000
 09L  H4   CAK  H3   114.80  3.000
 09L  H4   CAK  CAI  116.62  3.000
 09L  H3   CAK  CAI  117.32  3.000
 09L  H4   CAK  CAJ  118.78  3.000
 09L  H3   CAK  CAJ  118.15  3.000
 09L  CAI  CAK  CAJ   60.47  3.000
 09L  H5   CAI  CAL  119.21  3.000
 09L  H5   CAI  CAK  115.25  3.000
 09L  CAL  CAI  CAK  117.13  3.000
 09L  H5   CAI  CAJ  114.95  3.000
 09L  CAK  CAI  CAJ   58.93  3.000
 09L  CAL  CAI  CAJ  117.21  3.000
 09L  NAE  CAL  OAB  121.35  3.000
 09L  OAB  CAL  CAI  119.81  3.000
 09L  NAE  CAL  CAI  118.83  3.000
 09L  CAN  NAE  CAM  111.94  3.000
 09L  CAN  NAE  CAL  120.20  3.000
 09L  CAM  NAE  CAL  127.36  3.000
 09L  H7   CAM  H6   107.11  3.000
 09L  H7   CAM  CAO  109.63  3.000
 09L  H6   CAM  CAO  108.87  3.000
 09L  H7   CAM  NAE  108.99  3.000
 09L  H6   CAM  NAE  111.82  3.000
 09L  CAO  CAM  NAE  110.34  3.000
 09L  H9   CAO  H8   108.12  3.000
 09L  H9   CAO  NAF  109.82  3.000
 09L  H8   CAO  NAF  108.76  3.000
 09L  H9   CAO  CAM  109.88  3.000
 09L  H8   CAO  CAM  109.54  3.000
 09L  NAF  CAO  CAM  110.68  3.000
 09L  H11  CAN  H10  108.02  3.000
 09L  H11  CAN  CAP  109.63  3.000
 09L  H10  CAN  CAP  109.49  3.000
 09L  H11  CAN  NAE  110.05  3.000
 09L  H10  CAN  NAE  108.93  3.000
 09L  CAP  CAN  NAE  110.67  3.000
 09L  H13  CAP  H12  107.55  3.000
 09L  H13  CAP  NAF  109.36  3.000
 09L  H12  CAP  NAF  110.77  3.000
 09L  H13  CAP  CAN  109.84  3.000
 09L  H12  CAP  CAN  109.12  3.000
 09L  NAF  CAP  CAN  110.15  3.000
 09L  CAQ  NAF  CAP  125.24  3.000
 09L  CAP  NAF  CAO  113.38  3.000
 09L  CAQ  NAF  CAO  120.99  3.000
 09L  CAR  CAQ  OAC  119.34  3.000
 09L  CAR  CAQ  NAF  116.81  3.000
 09L  OAC  CAQ  NAF  123.80  3.000
 09L  CAU  CAR  CAS  118.17  3.000
 09L  CAU  CAR  CAQ  120.40  3.000
 09L  CAS  CAR  CAQ  121.24  3.000
 09L  H14  CAS  CAT  119.50  3.000
 09L  H14  CAS  CAR  119.15  3.000
 09L  CAT  CAS  CAR  121.35  3.000
 09L  CAX  CAU  FAA  119.24  3.000
 09L  FAA  CAU  CAR  118.65  3.000
 09L  CAX  CAU  CAR  122.10  3.000
 09L  H15  CAX  CAW  121.11  3.000
 09L  H15  CAX  CAU  120.27  3.000
 09L  CAW  CAX  CAU  118.62  3.000
 09L  H16  CAW  CAT  119.85  3.000
 09L  H16  CAW  CAX  119.03  3.000
 09L  CAT  CAW  CAX  121.12  3.000
 09L  CAV  CAT  CAW  120.83  3.000
 09L  CAW  CAT  CAS  118.64  3.000
 09L  CAV  CAT  CAS  120.53  3.000
 09L  H18  CAV  H17  105.68  3.000
 09L  H18  CAV  CAY  108.58  3.000
 09L  H17  CAV  CAY  108.49  3.000
 09L  H18  CAV  CAT  109.92  3.000
 09L  H17  CAV  CAT  109.76  3.000
 09L  CAY  CAV  CAT  114.06  3.000
 09L  NAG  CAY  CAZ  121.80  3.000
 09L  NAG  CAY  CAV  118.25  3.000
 09L  CAZ  CAY  CAV  119.95  3.000
 09L  CBA  CAZ  CBB  118.96  3.000
 09L  CBB  CAZ  CAY  122.87  3.000
 09L  CBA  CAZ  CAY  118.18  3.000
 09L  H19  CBB  CBE  119.43  3.000
 09L  H19  CBB  CAZ  120.47  3.000
 09L  CBE  CBB  CAZ  120.10  3.000
 09L  H20  CBE  CBF  119.76  3.000
 09L  H20  CBE  CBB  119.66  3.000
 09L  CBF  CBE  CBB  120.58  3.000
 09L  H21  CBF  CBD  120.07  3.000
 09L  H21  CBF  CBE  119.88  3.000
 09L  CBD  CBF  CBE  120.05  3.000
 09L  H22  CBD  CBA  119.72  3.000
 09L  H22  CBD  CBF  120.53  3.000
 09L  CBA  CBD  CBF  119.75  3.000
 09L  CBC  CBA  CBD  120.15  3.000
 09L  CBC  CBA  CAZ  119.28  3.000
 09L  CBD  CBA  CAZ  120.56  3.000
 09L  NAH  CBC  OAD  121.44  3.000
 09L  NAH  CBC  CBA  113.60  3.000
 09L  OAD  CBC  CBA  124.95  3.000
 09L  H23  NAH  NAG  114.02  3.000
 09L  H23  NAH  CBC  117.75  3.000
 09L  NAG  NAH  CBC  128.23  3.000
 09L  NAH  NAG  CAY  118.91  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
 09L  CONST_01  CAW  CAT  CAS  CAR     0.00   0.0  0
 09L  CONST_02  CAW  CAX  CAU  CAR     0.00   0.0  0
 09L  CONST_03  CAX  CAW  CAT  CAS     0.00   0.0  0
 09L  CONST_04  CAX  CAU  CAR  CAS     0.00   0.0  0
 09L  CONST_05  CAT  CAS  CAR  CAU     0.00   0.0  0
 09L  CONST_06  CAT  CAW  CAX  CAU     0.00   0.0  0
 09L  CONST_07  CBF  CBD  CBA  CAZ     0.00   0.0  0
 09L  CONST_08  CBF  CBE  CBB  CAZ     0.00   0.0  0
 09L  CONST_09  CBD  CBF  CBE  CBB     0.00   0.0  0
 09L  CONST_10  CBD  CBA  CAZ  CBB     0.00   0.0  0
 09L  CONST_11  CBA  CBD  CBF  CBE     0.00   0.0  0
 09L  CONST_12  CBA  CAZ  CBB  CBE     0.00   0.0  0
 09L  CONST_13  NAG  NAH  CBC  CBA     0.00   0.0  0
 09L  CONST_14  CAT  CAS  CAR  CAQ   180.00   0.0  0
 09L  CONST_15  CAX  CAU  CAR  CAQ   180.00   0.0  0
 09L  CONST_16  CAV  CAT  CAS  CAR   180.00   0.0  0
 09L  CONST_17  FAA  CAU  CAR  CAS   180.00   0.0  0
 09L  CONST_18  CAW  CAX  CAU  FAA   180.00   0.0  0
 09L  CONST_19  CAV  CAT  CAW  CAX   180.00   0.0  0
 09L  CONST_20  CAM  NAE  CAL  CAI     0.00   0.0  0
 09L  CONST_21  CAN  NAE  CAL  CAI   180.00   0.0  0
 09L  CONST_22  CAR  CAQ  NAF  CAO   180.00   0.0  0
 09L  CONST_23  CAR  CAQ  NAF  CAP     0.00   0.0  0
 09L  CONST_24  NAG  NAH  CBC  OAD   180.00   0.0  0
 09L  CONST_25  H15  CAX  CAU  CAR   180.00   0.0  0
 09L  CONST_26  H16  CAW  CAT  CAS   180.00   0.0  0
 09L  CONST_27  H14  CAS  CAR  CAU   180.00   0.0  0
 09L  CONST_28  H16  CAW  CAX  CAU   180.00   0.0  0
 09L  CONST_29  H14  CAS  CAT  CAW   180.00   0.0  0
 09L  CONST_30  H15  CAX  CAW  CAT   180.00   0.0  0
 09L  CONST_31  H19  CBB  CAZ  CAY     0.00   0.0  0
 09L  CONST_32  H22  CBD  CBA  CAZ   180.00   0.0  0
 09L  CONST_33  H20  CBE  CBB  CAZ   180.00   0.0  0
 09L  CONST_34  H21  CBF  CBE  CBB   180.00   0.0  0
 09L  CONST_35  H22  CBD  CBF  CBE   180.00   0.0  0
 09L  CONST_36  H19  CBB  CBE  CBF   180.00   0.0  0
 09L  CONST_37  H20  CBE  CBF  CBD   180.00   0.0  0
 09L  CONST_38  H21  CBF  CBD  CBA   180.00   0.0  0
 09L  CONST_39  H19  CBB  CAZ  CBA   180.00   0.0  0
 09L  CONST_40  H22  CBD  CBA  CBC     0.00   0.0  0
 09L  CONST_41  H23  NAH  CBC  CBA   180.00   0.0  0
 09L  CONST_42  CAM  NAE  CAL  OAB   180.00   0.0  0
 09L  CONST_43  CAN  NAE  CAL  OAB     0.00   0.0  0
 09L  CONST_44  OAC  CAQ  NAF  CAO     0.00   0.0  0
 09L  CONST_45  OAC  CAQ  NAF  CAP   180.00   0.0  0
 09L  CONST_46  H23  NAH  CBC  OAD     0.00   0.0  0
 09L  Var_01    NAF  CAO  CAM  NAE   -54.45  30.0  1
 09L  Var_02    NAF  CAP  CAN  NAE    54.89  30.0  1
 09L  Var_03    CAP  NAF  CAO  CAM    54.51  30.0  1
 09L  Var_04    CAP  CAN  NAE  CAM   -57.57  30.0  1
 09L  Var_05    CAN  CAP  NAF  CAO   -54.50  30.0  1
 09L  Var_06    CAN  NAE  CAM  CAO    57.10  30.0  1
 09L  Var_07    CBC  NAH  NAG  CAY    -0.00  30.0  1
 09L  Var_08    NAH  CBC  CBA  CAZ    -0.07  30.0  1
 09L  Var_09    NAH  NAG  CAY  CAZ    -0.02  30.0  1
 09L  Var_10    NAG  CAY  CAZ  CBB   179.90  30.0  1
 09L  Var_11    NAH  CBC  CBA  CBD  -179.97  30.0  1
 09L  Var_12    NAG  CAY  CAZ  CBA    -0.00  30.0  1
 09L  Var_13    NAE  CAL  CAI  CAJ  -149.73  30.0  2
 09L  Var_14    CAL  CAI  CAK  CAJ   106.93  30.0  1
 09L  Var_15    NAE  CAL  CAI  CAK   143.14  30.0  2
 09L  Var_16    CAO  CAM  NAE  CAL  -114.75  30.0  1
 09L  Var_17    CAP  CAN  NAE  CAL   114.93  30.0  1
 09L  Var_18    CAQ  NAF  CAO  CAM  -118.67  30.0  1
 09L  Var_19    CAQ  NAF  CAP  CAN   118.33  30.0  1
 09L  Var_20    CAS  CAR  CAQ  NAF    69.42  30.0  2
 09L  Var_21    CAU  CAR  CAQ  NAF  -115.63  30.0  2
 09L  Var_22    CAY  CAV  CAT  CAS    89.81  30.0  1
 09L  Var_23    CAY  CAV  CAT  CAW   -90.16  30.0  1
 09L  Var_24    CAZ  CAY  CAV  CAT   179.99  30.0  2
 09L  Var_25    NAG  CAY  CAV  CAT     0.13  30.0  2
 09L  Var_26    CBA  CAZ  CAY  CAV  -179.85  30.0  1
 09L  Var_27    CBB  CAZ  CAY  CAV     0.04  30.0  1
 09L  Var_28    NAH  NAG  CAY  CAV   179.83  30.0  1
 09L  Var_29    OAD  CBC  CBA  CAZ   179.83  30.0  1
 09L  Var_30    OAD  CBC  CBA  CBD    -0.06  30.0  1
 09L  Var_31    H3   CAK  CAI  CAJ  -108.52  30.0  1
 09L  Var_32    H4   CAK  CAI  CAJ   109.58  30.0  1
 09L  Var_33    H5   CAI  CAK  CAJ  -105.09  30.0  1
 09L  Var_34    H1   CAJ  CAI  CAK  -109.48  30.0  1
 09L  Var_35    H2   CAJ  CAI  CAK   108.63  30.0  1
 09L  Var_36    H8   CAO  CAM  NAE    65.46  30.0  1
 09L  Var_37    H9   CAO  CAM  NAE  -175.90  30.0  1
 09L  Var_38    H12  CAP  CAN  NAE   176.69  30.0  1
 09L  Var_39    H13  CAP  CAN  NAE   -65.63  30.0  1
 09L  Var_40    H10  CAN  NAE  CAM    62.85  30.0  1
 09L  Var_41    H11  CAN  NAE  CAM  -178.90  30.0  1
 09L  Var_42    H12  CAP  NAF  CAO  -175.33  30.0  1
 09L  Var_43    H13  CAP  NAF  CAO    66.31  30.0  1
 09L  Var_44    H6   CAM  NAE  CAN   178.44  30.0  1
 09L  Var_45    H7   CAM  NAE  CAN   -63.33  30.0  1
 09L  Var_46    H8   CAO  NAF  CAP   -65.87  30.0  1
 09L  Var_47    H9   CAO  NAF  CAP   176.00  30.0  1
 09L  Var_48    H6   CAM  CAO  NAF  -177.52  30.0  1
 09L  Var_49    H7   CAM  CAO  NAF    65.60  30.0  1
 09L  Var_50    H10  CAN  CAP  NAF   -65.19  30.0  1
 09L  Var_51    H11  CAN  CAP  NAF   176.47  30.0  1
 09L  Var_52    H23  NAH  NAG  CAY  -179.81  30.0  1
 09L  Var_53    OAB  CAL  CAI  CAJ    29.48  30.0  2
 09L  Var_54    OAB  CAL  CAI  CAK   -37.65  30.0  2
 09L  Var_55    CAS  CAR  CAQ  OAC  -108.45  30.0  2
 09L  Var_56    CAU  CAR  CAQ  OAC    66.50  30.0  2
 09L  Var_57    H6   CAM  NAE  CAL     6.59  30.0  1
 09L  Var_58    H7   CAM  NAE  CAL   124.82  30.0  1
 09L  Var_59    H10  CAN  NAE  CAL  -124.65  30.0  1
 09L  Var_60    H11  CAN  NAE  CAL    -6.40  30.0  1
 09L  Var_61    H1   CAJ  CAI  CAL   143.74  30.0  1
 09L  Var_62    H2   CAJ  CAI  CAL     1.84  30.0  1
 09L  Var_63    H3   CAK  CAI  CAL    -1.59  30.0  1
 09L  Var_64    H4   CAK  CAI  CAL  -143.49  30.0  1
 09L  Var_65    H5   CAI  CAL  NAE    -3.53  30.0  3
 09L  Var_66    H8   CAO  NAF  CAQ   120.96  30.0  1
 09L  Var_67    H9   CAO  NAF  CAQ     2.83  30.0  1
 09L  Var_68    H12  CAP  NAF  CAQ    -2.49  30.0  1
 09L  Var_69    H13  CAP  NAF  CAQ  -120.86  30.0  1
 09L  Var_70    H17  CAV  CAT  CAS  -148.22  30.0  1
 09L  Var_71    H18  CAV  CAT  CAS   -32.39  30.0  1
 09L  Var_72    H17  CAV  CAT  CAW    31.81  30.0  1
 09L  Var_73    H18  CAV  CAT  CAW   147.63  30.0  1
 09L  Var_74    H17  CAV  CAY  CAZ    57.32  30.0  3
 09L  Var_75    H18  CAV  CAY  CAZ   -57.07  30.0  3
 09L  Var_76    H17  CAV  CAY  NAG  -122.53  30.0  3
 09L  Var_77    H18  CAV  CAY  NAG   123.07  30.0  3
 09L  Var_78    H5   CAI  CAL  OAB   175.68  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
 09L  chir_01  CAI  CAL  CAJ  CAK  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
 09L  plan-1  CAY  0.020
 09L  plan-1  CAZ  0.020
 09L  plan-1  CBB  0.020
 09L  plan-1  CBE  0.020
 09L  plan-1  CBF  0.020
 09L  plan-1  CBD  0.020
 09L  plan-1  CBA  0.020
 09L  plan-1  CBC  0.020
 09L  plan-1  H19  0.020
 09L  plan-1  H20  0.020
 09L  plan-1  H21  0.020
 09L  plan-1  H22  0.020
 09L  plan-2  CAQ  0.020
 09L  plan-2  CAR  0.020
 09L  plan-2  CAS  0.020
 09L  plan-2  CAU  0.020
 09L  plan-2  FAA  0.020
 09L  plan-2  CAX  0.020
 09L  plan-2  CAW  0.020
 09L  plan-2  CAT  0.020
 09L  plan-2  CAV  0.020
 09L  plan-2  H14  0.020
 09L  plan-2  H15  0.020
 09L  plan-2  H16  0.020
 09L  plan-3  CAO  0.020
 09L  plan-3  CAP  0.020
 09L  plan-3  NAF  0.020
 09L  plan-3  CAQ  0.020
 09L  plan-3  OAC  0.020
 09L  plan-3  CAR  0.020
 09L  plan-4  CAI  0.020
 09L  plan-4  CAL  0.020
 09L  plan-4  OAB  0.020
 09L  plan-4  NAE  0.020
 09L  plan-4  CAM  0.020
 09L  plan-4  CAN  0.020
 09L  plan-5  CBA  0.020
 09L  plan-5  CBC  0.020
 09L  plan-5  OAD  0.020
 09L  plan-5  NAH  0.020
 09L  plan-5  NAG  0.020
 09L  plan-5  H23  0.020

