# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:19:53 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(C)c2ccc(nc2N1C(=O)Nc3cccc(c3)c4ocnc4)c5cccc(c5)C(F)(F)F
#
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
 4TQ  4TQ  (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide  ligand  58  36  .  2022-07-23  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_4TQ
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
 4TQ  FBH  F  F     0  -0.308  -2.5500  -0.8299  -1.7327
 4TQ  CBG  C  CT    0   1.061  -2.8116  -1.8481  -0.9049
 4TQ  FBI  F  F     0  -0.314  -3.3187  -1.3123   0.2171
 4TQ  FBJ  F  F     0  -0.306  -3.7929  -2.5643  -1.4650
 4TQ  CBE  C  CR6   0  -0.171  -1.5919  -2.6666  -0.6170
 4TQ  CBF  C  CR16  0  -0.333  -0.4045  -2.0083  -0.3263
 4TQ  CBD  C  CR16  0  -0.303  -1.6538  -4.0538  -0.5995
 4TQ  CBC  C  CR16  0  -0.220  -0.5070  -4.7724  -0.2930
 4TQ  CBB  C  CR16  0  -0.333   0.6792  -4.1195  -0.0055
 4TQ  CBA  C  CR6   0   0.100   0.7500  -2.7241  -0.0119
 4TQ  CAX  C  CR6   0   0.210   2.0047  -2.0060   0.2874
 4TQ  CAY  C  CR16  0  -0.338   3.1047  -2.6098   0.8691
 4TQ  CAZ  C  CR16  0  -0.278   4.2512  -1.8556   1.0931
 4TQ  NAW  N  N     0  -0.490   2.0358  -0.7062  -0.0269
 4TQ  CAP  C  CR6   0   0.431   3.0984   0.0236   0.1984
 4TQ  CAQ  C  CR6   0   0.307   4.2996  -0.5137   0.7355
 4TQ  NAR  N  NT    0  -0.517   5.4128   0.2721   0.8542
 4TQ  CAV  C  CH2   0  -0.274   5.2141   1.7004   0.8481
 4TQ  CAS  C  CH3   0  -0.541   6.5772  -0.2422   1.5310
 4TQ  CAT  C  CH3   0  -0.699   4.0389   3.6235  -0.1712
 4TQ  CAU  C  CH1   0  -0.097   4.2814   2.1263  -0.2750
 4TQ  NAO  N  NT    0  -0.625   3.0320   1.3762  -0.1245
 4TQ  CAM  C  C     0   0.673   1.9232   1.8041  -0.9003
 4TQ  OAN  O  O     0  -0.442   2.0279   2.0821  -2.0751
 4TQ  NAL  N  NH1   0  -0.723   0.7960   1.9240  -0.1642
 4TQ  CAH  C  CR6   0   0.404  -0.5109   2.1400  -0.6101
 4TQ  CAG  C  CR16  0  -0.412  -1.5316   1.8219   0.2860
 4TQ  CAI  C  CR16  0  -0.318  -0.8314   2.6631  -1.8616
 4TQ  CAJ  C  CR16  0  -0.226  -2.1672   2.8498  -2.1927
 4TQ  CAK  C  CR16  0  -0.334  -3.1822   2.5361  -1.3097
 4TQ  CAF  C  CR6   0   0.042  -2.8658   2.0158  -0.0534
 4TQ  CAD  C  CR5   0   0.353  -3.9326   1.6723   0.8674
 4TQ  OAE  O  O     0  -0.403  -3.6146   1.2231   2.1072
 4TQ  CAA  C  CR15  0   0.162  -4.7799   0.9757   2.7114
 4TQ  NAB  N  N     0  -0.412  -5.8081   1.2256   1.9818
 4TQ  CAC  C  CR15  0  -0.235  -5.2868   1.6759   0.7906
 4TQ  H1   H  HCR6  0   0.278  -0.3551  -0.9272  -0.3410
 4TQ  H2   H  HCR6  0   0.271  -2.5697  -4.5818  -0.8255
 4TQ  H3   H  HCR6  0   0.269  -0.5387  -5.8535  -0.2875
 4TQ  H4   H  HCR6  0   0.258   1.5581  -4.7126   0.2097
 4TQ  H5   H  HCR6  0   0.262   3.0947  -3.6484   1.1674
 4TQ  H6   H  HCR6  0   0.279   5.1069  -2.3311   1.5514
 4TQ  H7   H  HCH2  0   0.234   4.8223   2.0657   1.8075
 4TQ  H8   H  HCH2  0   0.258   6.1785   2.1826   0.6862
 4TQ  H9   H  HCH3  0   0.248   6.9207  -1.1655   1.0633
 4TQ  H10  H  HCH3  0   0.257   7.3819   0.4848   1.4497
 4TQ  H11  H  HCH3  0   0.230   6.4033  -0.4417   2.5945
 4TQ  H12  H  HCH3  0   0.251   4.9921   4.1497  -0.2210
 4TQ  H13  H  HCH3  0   0.255   3.4219   4.0049  -0.9822
 4TQ  H14  H  HCH3  0   0.236   3.5625   3.8748   0.7776
 4TQ  H15  H  HCH1  0   0.257   4.7561   1.8913  -1.2337
 4TQ  H16  H  HNH1  0   0.421   0.8854   1.6661   0.8070
 4TQ  H17  H  HCR6  0   0.273  -1.2673   1.4122   1.2534
 4TQ  H18  H  HCR6  0   0.279  -0.0649   2.9311  -2.5696
 4TQ  H19  H  HCR6  0   0.264  -2.4144   3.2583  -3.1636
 4TQ  H20  H  HCR6  0   0.253  -4.2129   2.6973  -1.5963
 4TQ  H21  H  HCR5  0   0.298  -4.7496   0.6033   3.7238
 4TQ  H22  H  HCR5  0   0.275  -5.9161   1.9650  -0.0358

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
 4TQ  FBH  CBG  single    1.338  0.020  1.338
 4TQ  CBG  FBI  single    1.343  0.020  1.343
 4TQ  CBG  FBJ  single    1.338  0.020  1.338
 4TQ  CBG  CBE  single    1.497  0.020  1.497
 4TQ  CBE  CBF  aromatic  1.389  0.020  1.389
 4TQ  CBE  CBD  aromatic  1.389  0.020  1.389
 4TQ  CBF  CBA  aromatic  1.394  0.020  1.394
 4TQ  CBD  CBC  aromatic  1.388  0.020  1.388
 4TQ  CBC  CBB  aromatic  1.384  0.020  1.384
 4TQ  CBB  CBA  aromatic  1.397  0.020  1.397
 4TQ  CBA  CAX  single    1.476  0.020  1.476
 4TQ  CAX  CAY  aromatic  1.383  0.020  1.383
 4TQ  CAX  NAW  aromatic  1.338  0.020  1.338
 4TQ  CAY  CAZ  aromatic  1.391  0.020  1.391
 4TQ  CAZ  CAQ  aromatic  1.390  0.020  1.390
 4TQ  NAW  CAP  aromatic  1.309  0.020  1.309
 4TQ  CAP  CAQ  aromatic  1.421  0.020  1.421
 4TQ  CAP  NAO  single    1.392  0.020  1.392
 4TQ  CAQ  NAR  single    1.368  0.020  1.368
 4TQ  NAR  CAV  single    1.442  0.020  1.442
 4TQ  NAR  CAS  single    1.442  0.020  1.442
 4TQ  CAV  CAU  single    1.521  0.020  1.521
 4TQ  CAU  NAO  single    1.465  0.020  1.465
 4TQ  NAO  CAM  single    1.419  0.020  1.419
 4TQ  CAM  OAN  double    1.212  0.020  1.212
 4TQ  CAM  NAL  single    1.352  0.020  1.352
 4TQ  NAL  CAH  single    1.398  0.020  1.398
 4TQ  CAH  CAG  aromatic  1.395  0.020  1.395
 4TQ  CAH  CAI  aromatic  1.394  0.020  1.394
 4TQ  CAG  CAF  aromatic  1.390  0.020  1.390
 4TQ  CAI  CAJ  aromatic  1.389  0.020  1.389
 4TQ  CAJ  CAK  aromatic  1.381  0.020  1.381
 4TQ  CAK  CAF  aromatic  1.396  0.020  1.396
 4TQ  CAF  CAD  single    1.450  0.020  1.450
 4TQ  CAD  OAE  aromatic  1.356  0.020  1.356
 4TQ  CAD  CAC  aromatic  1.356  0.020  1.356
 4TQ  OAE  CAA  aromatic  1.336  0.020  1.336
 4TQ  CAA  NAB  aromatic  1.285  0.020  1.285
 4TQ  NAB  CAC  aromatic  1.376  0.020  1.376
 4TQ  CAU  CAT  single    1.520  0.020  1.520
 4TQ  CBF  H1   single    0.930  0.020  1.080
 4TQ  CBD  H2   single    0.930  0.020  1.080
 4TQ  CBC  H3   single    0.930  0.020  1.080
 4TQ  CBB  H4   single    0.930  0.020  1.080
 4TQ  CAY  H5   single    0.930  0.020  1.080
 4TQ  CAZ  H6   single    0.930  0.020  1.080
 4TQ  CAV  H7   single    0.970  0.020  1.090
 4TQ  CAV  H8   single    0.970  0.020  1.090
 4TQ  CAS  H9   single    0.970  0.020  1.090
 4TQ  CAS  H10  single    0.970  0.020  1.090
 4TQ  CAS  H11  single    0.970  0.020  1.090
 4TQ  CAT  H12  single    0.970  0.020  1.090
 4TQ  CAT  H13  single    0.970  0.020  1.090
 4TQ  CAT  H14  single    0.970  0.020  1.090
 4TQ  CAU  H15  single    0.970  0.020  1.090
 4TQ  NAL  H16  single    0.860  0.020  1.020
 4TQ  CAG  H17  single    0.930  0.020  1.080
 4TQ  CAI  H18  single    0.930  0.020  1.080
 4TQ  CAJ  H19  single    0.930  0.020  1.080
 4TQ  CAK  H20  single    0.930  0.020  1.080
 4TQ  CAA  H21  single    0.930  0.020  1.080
 4TQ  CAC  H22  single    0.930  0.020  1.080

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
 4TQ  CBE  CBG  FBJ  112.67  3.000
 4TQ  CBE  CBG  FBI  111.42  3.000
 4TQ  FBJ  CBG  FBI  106.65  3.000
 4TQ  CBE  CBG  FBH  112.07  3.000
 4TQ  FBJ  CBG  FBH  106.96  3.000
 4TQ  FBI  CBG  FBH  106.69  3.000
 4TQ  CBD  CBE  CBF  120.60  3.000
 4TQ  CBD  CBE  CBG  120.82  3.000
 4TQ  CBF  CBE  CBG  118.55  3.000
 4TQ  H1   CBF  CBA  118.56  3.000
 4TQ  H1   CBF  CBE  120.64  3.000
 4TQ  CBA  CBF  CBE  120.80  3.000
 4TQ  H2   CBD  CBC  119.56  3.000
 4TQ  H2   CBD  CBE  121.53  3.000
 4TQ  CBC  CBD  CBE  118.90  3.000
 4TQ  H3   CBC  CBB  119.70  3.000
 4TQ  H3   CBC  CBD  119.65  3.000
 4TQ  CBB  CBC  CBD  120.65  3.000
 4TQ  H4   CBB  CBA  120.47  3.000
 4TQ  H4   CBB  CBC  118.62  3.000
 4TQ  CBA  CBB  CBC  120.90  3.000
 4TQ  CAX  CBA  CBB  121.87  3.000
 4TQ  CAX  CBA  CBF  119.98  3.000
 4TQ  CBB  CBA  CBF  118.15  3.000
 4TQ  NAW  CAX  CAY  120.30  3.000
 4TQ  NAW  CAX  CBA  116.41  3.000
 4TQ  CAY  CAX  CBA  123.29  3.000
 4TQ  H5   CAY  CAZ  118.97  3.000
 4TQ  H5   CAY  CAX  121.89  3.000
 4TQ  CAZ  CAY  CAX  119.13  3.000
 4TQ  H6   CAZ  CAQ  120.42  3.000
 4TQ  H6   CAZ  CAY  118.85  3.000
 4TQ  CAQ  CAZ  CAY  120.73  3.000
 4TQ  CAP  NAW  CAX  121.35  3.000
 4TQ  NAO  CAP  CAQ  119.69  3.000
 4TQ  NAO  CAP  NAW  117.59  3.000
 4TQ  CAQ  CAP  NAW  122.72  3.000
 4TQ  NAR  CAQ  CAP  120.23  3.000
 4TQ  NAR  CAQ  CAZ  124.11  3.000
 4TQ  CAP  CAQ  CAZ  115.65  3.000
 4TQ  CAS  NAR  CAV  117.82  3.000
 4TQ  CAS  NAR  CAQ  119.54  3.000
 4TQ  CAV  NAR  CAQ  117.16  3.000
 4TQ  H8   CAV  H7   107.34  3.000
 4TQ  H8   CAV  CAU  107.99  3.000
 4TQ  H7   CAV  CAU  109.45  3.000
 4TQ  H8   CAV  NAR  108.46  3.000
 4TQ  H7   CAV  NAR  112.01  3.000
 4TQ  CAU  CAV  NAR  111.41  3.000
 4TQ  H11  CAS  H10  108.16  3.000
 4TQ  H11  CAS  H9   108.18  3.000
 4TQ  H10  CAS  H9   107.51  3.000
 4TQ  H11  CAS  NAR  113.11  3.000
 4TQ  H10  CAS  NAR  108.91  3.000
 4TQ  H9   CAS  NAR  110.81  3.000
 4TQ  H14  CAT  H13  108.65  3.000
 4TQ  H14  CAT  H12  108.08  3.000
 4TQ  H13  CAT  H12  107.01  3.000
 4TQ  H14  CAT  CAU  110.85  3.000
 4TQ  H13  CAT  CAU  112.63  3.000
 4TQ  H12  CAT  CAU  109.44  3.000
 4TQ  H15  CAU  NAO  110.47  3.000
 4TQ  H15  CAU  CAT  109.89  3.000
 4TQ  NAO  CAU  CAT  111.17  3.000
 4TQ  H15  CAU  CAV  108.70  3.000
 4TQ  CAT  CAU  CAV  108.86  3.000
 4TQ  NAO  CAU  CAV  107.69  3.000
 4TQ  CAM  NAO  CAU  117.11  3.000
 4TQ  CAM  NAO  CAP  117.19  3.000
 4TQ  CAU  NAO  CAP  118.72  3.000
 4TQ  NAL  CAM  OAN  125.43  3.000
 4TQ  NAL  CAM  NAO  112.37  3.000
 4TQ  OAN  CAM  NAO  122.12  3.000
 4TQ  H16  NAL  CAH  115.43  3.000
 4TQ  H16  NAL  CAM  115.32  3.000
 4TQ  CAH  NAL  CAM  128.30  3.000
 4TQ  CAI  CAH  CAG  119.61  3.000
 4TQ  CAI  CAH  NAL  124.02  3.000
 4TQ  CAG  CAH  NAL  116.36  3.000
 4TQ  H17  CAG  CAF  120.33  3.000
 4TQ  H17  CAG  CAH  118.78  3.000
 4TQ  CAF  CAG  CAH  120.90  3.000
 4TQ  H18  CAI  CAJ  119.62  3.000
 4TQ  H18  CAI  CAH  121.32  3.000
 4TQ  CAJ  CAI  CAH  119.06  3.000
 4TQ  H19  CAJ  CAK  119.43  3.000
 4TQ  H19  CAJ  CAI  118.98  3.000
 4TQ  CAK  CAJ  CAI  121.59  3.000
 4TQ  H20  CAK  CAF  120.66  3.000
 4TQ  H20  CAK  CAJ  119.79  3.000
 4TQ  CAF  CAK  CAJ  119.56  3.000
 4TQ  CAD  CAF  CAK  119.53  3.000
 4TQ  CAD  CAF  CAG  121.18  3.000
 4TQ  CAK  CAF  CAG  119.28  3.000
 4TQ  CAC  CAD  OAE  106.66  3.000
 4TQ  CAC  CAD  CAF  134.24  3.000
 4TQ  OAE  CAD  CAF  119.09  3.000
 4TQ  CAA  OAE  CAD  105.68  3.000
 4TQ  H21  CAA  NAB  128.47  3.000
 4TQ  H21  CAA  OAE  117.64  3.000
 4TQ  NAB  CAA  OAE  113.89  3.000
 4TQ  CAC  NAB  CAA  104.59  3.000
 4TQ  H22  CAC  NAB  122.01  3.000
 4TQ  H22  CAC  CAD  128.81  3.000
 4TQ  NAB  CAC  CAD  109.17  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
 4TQ  CONST_01  CBB  CBA  CBF  CBE     0.00   0.0  0
 4TQ  CONST_02  CAX  CBA  CBF  CBE   180.00   0.0  0
 4TQ  CONST_03  CBB  CBC  CBD  CBE     0.00   0.0  0
 4TQ  CONST_04  CBC  CBD  CBE  CBF     0.00   0.0  0
 4TQ  CONST_05  CBC  CBB  CBA  CBF     0.00   0.0  0
 4TQ  CONST_06  CAY  CAX  CBA  CBF   180.00   0.0  0
 4TQ  CONST_07  NAW  CAX  CBA  CBF     0.00   0.0  0
 4TQ  CONST_08  CBA  CBF  CBE  CBD     0.00   0.0  0
 4TQ  CONST_09  CBA  CBB  CBC  CBD     0.00   0.0  0
 4TQ  CONST_10  CAX  CBA  CBB  CBC   180.00   0.0  0
 4TQ  CONST_11  CAY  CAX  CBA  CBB     0.00   0.0  0
 4TQ  CONST_12  NAW  CAX  CBA  CBB   180.00   0.0  0
 4TQ  CONST_13  CAZ  CAY  CAX  CBA   180.00   0.0  0
 4TQ  CONST_14  CAP  NAW  CAX  CBA   180.00   0.0  0
 4TQ  CONST_15  CAQ  CAZ  CAY  CAX     0.00   0.0  0
 4TQ  CONST_16  CAQ  CAP  NAW  CAX     0.00   0.0  0
 4TQ  CONST_17  CAP  NAW  CAX  CAY     0.00   0.0  0
 4TQ  CONST_18  CAP  CAQ  CAZ  CAY     0.00   0.0  0
 4TQ  CONST_19  NAW  CAX  CAY  CAZ     0.00   0.0  0
 4TQ  CONST_20  NAW  CAP  CAQ  CAZ     0.00   0.0  0
 4TQ  CONST_21  CAK  CAF  CAG  CAH     0.00   0.0  0
 4TQ  CONST_22  CAD  CAF  CAG  CAH   180.00   0.0  0
 4TQ  CONST_23  CAK  CAJ  CAI  CAH     0.00   0.0  0
 4TQ  CONST_24  CAJ  CAI  CAH  CAG     0.00   0.0  0
 4TQ  CONST_25  CAJ  CAK  CAF  CAG     0.00   0.0  0
 4TQ  CONST_26  OAE  CAD  CAF  CAG     0.00   0.0  0
 4TQ  CONST_27  CAC  CAD  CAF  CAG   180.00   0.0  0
 4TQ  CONST_28  CAF  CAG  CAH  CAI     0.00   0.0  0
 4TQ  CONST_29  CAF  CAK  CAJ  CAI     0.00   0.0  0
 4TQ  CONST_30  CAD  CAF  CAK  CAJ   180.00   0.0  0
 4TQ  CONST_31  OAE  CAD  CAF  CAK   180.00   0.0  0
 4TQ  CONST_32  CAC  CAD  CAF  CAK     0.00   0.0  0
 4TQ  CONST_33  CAA  OAE  CAD  CAF   180.00   0.0  0
 4TQ  CONST_34  NAB  CAC  CAD  CAF   180.00   0.0  0
 4TQ  CONST_35  NAB  CAA  OAE  CAD     0.00   0.0  0
 4TQ  CONST_36  CAA  NAB  CAC  CAD     0.00   0.0  0
 4TQ  CONST_37  NAB  CAC  CAD  OAE     0.00   0.0  0
 4TQ  CONST_38  CAC  NAB  CAA  OAE     0.00   0.0  0
 4TQ  CONST_39  CAC  CAD  OAE  CAA     0.00   0.0  0
 4TQ  CONST_40  CBA  CBF  CBE  CBG   180.00   0.0  0
 4TQ  CONST_41  CBC  CBD  CBE  CBG   180.00   0.0  0
 4TQ  CONST_42  CAF  CAG  CAH  NAL   180.00   0.0  0
 4TQ  CONST_43  CAJ  CAI  CAH  NAL   180.00   0.0  0
 4TQ  CONST_44  H3   CBC  CBD  CBE   180.00   0.0  0
 4TQ  CONST_45  H2   CBD  CBE  CBF   180.00   0.0  0
 4TQ  CONST_46  H4   CBB  CBA  CBF   180.00   0.0  0
 4TQ  CONST_47  H1   CBF  CBE  CBD   180.00   0.0  0
 4TQ  CONST_48  H5   CAY  CAX  CBA     0.00   0.0  0
 4TQ  CONST_49  H6   CAZ  CAY  CAX   180.00   0.0  0
 4TQ  CONST_50  H19  CAJ  CAI  CAH   180.00   0.0  0
 4TQ  CONST_51  H18  CAI  CAH  CAG   180.00   0.0  0
 4TQ  CONST_52  H20  CAK  CAF  CAG   180.00   0.0  0
 4TQ  CONST_53  H17  CAG  CAH  CAI   180.00   0.0  0
 4TQ  CONST_54  H22  CAC  CAD  CAF     0.00   0.0  0
 4TQ  CONST_55  H21  CAA  OAE  CAD   180.00   0.0  0
 4TQ  CONST_58  CAH  NAL  CAM  NAO   180.00   0.0  0
 4TQ  CONST_63  H16  NAL  CAH  CAG     0.00   0.0  0
 4TQ  CONST_64  CAH  NAL  CAM  OAN     0.00   0.0  0
 4TQ  Var_01    CAV  NAR  CAQ  CAZ  -161.06  30.0  1
 4TQ  Var_02    CAU  NAO  CAP  NAW  -161.67  30.0  1
 4TQ  Var_03    CAU  CAV  NAR  CAQ   -46.62  30.0  1
 4TQ  Var_04    CBF  CBE  CBG  FBH    44.76  30.0  2
 4TQ  Var_05    H9   CAS  NAR  CAQ    57.05  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
 4TQ  chir_01  CAU  CAV  NAO  CAT  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
 4TQ  plan-1  CAF  0.020
 4TQ  plan-1  CAD  0.020
 4TQ  plan-1  OAE  0.020
 4TQ  plan-1  CAA  0.020
 4TQ  plan-1  NAB  0.020
 4TQ  plan-1  CAC  0.020
 4TQ  plan-1  H21  0.020
 4TQ  plan-1  H22  0.020
 4TQ  plan-2  CBG  0.020
 4TQ  plan-2  CBE  0.020
 4TQ  plan-2  CBF  0.020
 4TQ  plan-2  CBD  0.020
 4TQ  plan-2  CBC  0.020
 4TQ  plan-2  CBB  0.020
 4TQ  plan-2  CBA  0.020
 4TQ  plan-2  CAX  0.020
 4TQ  plan-2  H1   0.020
 4TQ  plan-2  H2   0.020
 4TQ  plan-2  H3   0.020
 4TQ  plan-2  H4   0.020
 4TQ  plan-3  CBA  0.020
 4TQ  plan-3  CAX  0.020
 4TQ  plan-3  CAY  0.020
 4TQ  plan-3  CAZ  0.020
 4TQ  plan-3  NAW  0.020
 4TQ  plan-3  CAP  0.020
 4TQ  plan-3  CAQ  0.020
 4TQ  plan-3  NAR  0.020
 4TQ  plan-3  NAO  0.020
 4TQ  plan-3  H5   0.020
 4TQ  plan-3  H6   0.020
 4TQ  plan-4  NAL  0.020
 4TQ  plan-4  CAH  0.020
 4TQ  plan-4  CAG  0.020
 4TQ  plan-4  CAI  0.020
 4TQ  plan-4  CAJ  0.020
 4TQ  plan-4  CAK  0.020
 4TQ  plan-4  CAF  0.020
 4TQ  plan-4  CAD  0.020
 4TQ  plan-4  H17  0.020
 4TQ  plan-4  H18  0.020
 4TQ  plan-4  H19  0.020
 4TQ  plan-4  H20  0.020
 4TQ  plan-5  CAP  0.020
 4TQ  plan-5  CAU  0.020
 4TQ  plan-5  NAO  0.020
 4TQ  plan-5  CAM  0.020
 4TQ  plan-5  OAN  0.020
 4TQ  plan-5  NAL  0.020
 4TQ  plan-5  CAH  0.020
 4TQ  plan-5  H16  0.020

