# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 21:52:22 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14
#
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
 5D1  5D1  N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide  ligand  69  34  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5D1
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
 5D1  CBG  C  CH3   0  -0.723   10.0349   3.3959  -0.1073
 5D1  CBC  C  CR6   0   0.115    9.4319   2.0723  -0.4795
 5D1  CBB  C  CR16  0  -0.364    8.0500   1.9338  -0.6108
 5D1  CBD  C  CR16  0  -0.320   10.2282   0.9473  -0.6688
 5D1  CBE  C  CR16  0  -0.228    9.6531  -0.2808  -0.9754
 5D1  CBF  C  CR16  0  -0.305    8.2781  -0.4005  -1.1005
 5D1  CBA  C  CR6   0   0.110    7.4613   0.7144  -0.9215
 5D1  CAZ  C  CH2   0  -0.321    5.9678   0.6042  -1.0910
 5D1  NAW  N  NT    0  -0.411    5.4112  -0.5384  -0.3992
 5D1  CAX  C  CH2   0  -0.289    4.0480  -0.8079  -0.8228
 5D1  CAY  C  CH2   0  -0.434    3.5160  -2.0776  -0.1767
 5D1  CAV  C  CH2   0  -0.282    5.4989  -0.3897   1.0421
 5D1  CAU  C  CH2   0  -0.439    5.0208  -1.6469   1.7550
 5D1  CAT  C  CH1   0  -0.271    3.6004  -2.0384   1.3476
 5D1  CBH  C  CH2   0  -0.276    2.5811  -1.0962   1.9957
 5D1  NAR  N  NH1   0  -0.634    1.2112  -1.4403   1.6917
 5D1  CAQ  C  C     0   0.562    0.3987  -0.7236   0.8985
 5D1  OAS  O  O     0  -0.502    0.7197   0.3411   0.3862
 5D1  CAP  C  CH2   0  -0.587   -0.9652  -1.3418   0.6619
 5D1  CAO  C  CH2   0  -0.458   -2.0708  -0.2957   0.6100
 5D1  CAN  C  CH2   0  -0.178   -3.4048  -0.9463   0.3157
 5D1  OAM  O  O2    0  -0.453   -4.3863   0.0840   0.2526
 5D1  CAJ  C  CR6   0   0.522   -5.6399  -0.2300  -0.0475
 5D1  CAB  C  CR66  0  -0.073   -6.5394   0.8947  -0.1449
 5D1  CAC  C  CR16  0  -0.297   -6.1087   2.2106   0.0601
 5D1  CAD  C  CR16  0  -0.260   -6.9874   3.2663  -0.0460
 5D1  CAE  C  CR16  0  -0.245   -8.3204   3.0120  -0.3616
 5D1  CAF  C  CR16  0  -0.334   -8.7682   1.7231  -0.5673
 5D1  CAA  C  CR66  0   0.386   -7.8852   0.6381  -0.4639
 5D1  NAG  N  NR6   0  -0.613   -8.3229  -0.6548  -0.6730
 5D1  CAK  C  CH3   0  -0.567   -9.7226  -0.8792  -0.9936
 5D1  CAH  C  CR6   0   0.549   -7.4811  -1.7504  -0.5848
 5D1  OAL  O  O     0  -0.508   -7.8979  -2.8887  -0.7758
 5D1  CAI  C  CR16  0  -0.593   -6.1019  -1.4854  -0.2608
 5D1  H1   H  HCH3  0   0.247   10.0402   3.5317   0.9763
 5D1  H2   H  HCH3  0   0.242   11.0672   3.4771  -0.4467
 5D1  H3   H  HCH3  0   0.242    9.4733   4.2275  -0.5325
 5D1  H4   H  HCR6  0   0.238    7.4150   2.8016  -0.4626
 5D1  H5   H  HCR6  0   0.243   11.3051   1.0294  -0.5774
 5D1  H6   H  HCR6  0   0.248   10.2859  -1.1476  -1.1202
 5D1  H7   H  HCR6  0   0.240    7.8321  -1.3592  -1.3339
 5D1  H8   H  HCH2  0   0.207    5.4955   1.5514  -0.7767
 5D1  H9   H  HCH2  0   0.247    5.7417   0.4921  -2.1567
 5D1  H11  H  HCH2  0   0.193    3.3721   0.0368  -0.6047
 5D1  H12  H  HCH2  0   0.233    4.0428  -0.9299  -1.9093
 5D1  H13  H  HCH2  0   0.231    2.4894  -2.2545  -0.5060
 5D1  H14  H  HCH2  0   0.228    4.1048  -2.9265  -0.5363
 5D1  H15  H  HCH2  0   0.242    6.5389  -0.2001   1.3167
 5D1  H16  H  HCH2  0   0.190    4.9260   0.4906   1.3851
 5D1  H17  H  HCH2  0   0.231    5.7036  -2.4660   1.5135
 5D1  H18  H  HCH2  0   0.230    5.0850  -1.4951   2.8362
 5D1  H19  H  HCH1  0   0.236    3.3961  -3.0446   1.7300
 5D1  H20  H  HCH2  0   0.248    2.7146  -1.1312   3.0805
 5D1  H21  H  HCH2  0   0.244    2.7400  -0.0623   1.6952
 5D1  H22  H  HNH1  0   0.397    0.8614  -2.3071   2.0671
 5D1  H23  H  HCH2  0   0.273   -0.9182  -1.8801  -0.2910
 5D1  H24  H  HCH2  0   0.256   -1.1834  -2.0919   1.4257
 5D1  H25  H  HCH2  0   0.247   -2.1242   0.2352   1.5638
 5D1  H26  H  HCH2  0   0.247   -1.8485   0.4411  -0.1630
 5D1  H27  H  HCH2  0   0.236   -3.3719  -1.4836  -0.6384
 5D1  H28  H  HCH2  0   0.236   -3.6692  -1.6662   1.0976
 5D1  H29  H  HCR6  0   0.265   -5.0727   2.4002   0.3035
 5D1  H30  H  HCR6  0   0.262   -6.6446   4.2793   0.1131
 5D1  H31  H  HCR6  0   0.268   -9.0223   3.8306  -0.4496
 5D1  H32  H  HCR6  0   0.290   -9.8089   1.5700  -0.8098
 5D1  H33  H  HCH3  0   0.256   -9.9955  -0.3642  -1.9141
 5D1  H34  H  HCH3  0   0.283   -9.8879  -1.9405  -1.1287
 5D1  H35  H  HCH3  0   0.256  -10.3645  -0.5257  -0.1873
 5D1  H36  H  HCR6  0   0.291   -5.4629  -2.3546  -0.1992

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
 5D1  CAK  NAG  single    1.453  0.020  1.453
 5D1  CAF  CAE  aromatic  1.380  0.020  1.380
 5D1  CAF  CAA  aromatic  1.403  0.020  1.403
 5D1  CAE  CAD  aromatic  1.393  0.020  1.393
 5D1  NAG  CAA  single    1.381  0.020  1.381
 5D1  NAG  CAH  single    1.384  0.020  1.384
 5D1  CAA  CAB  aromatic  1.407  0.020  1.407
 5D1  OAL  CAH  double    1.227  0.020  1.227
 5D1  CAH  CAI  single    1.441  0.020  1.441
 5D1  CAD  CAC  aromatic  1.378  0.020  1.378
 5D1  CBE  CBD  aromatic  1.390  0.020  1.390
 5D1  CBE  CBF  aromatic  1.386  0.020  1.386
 5D1  CAB  CAC  aromatic  1.400  0.020  1.400
 5D1  CAB  CAJ  single    1.443  0.020  1.443
 5D1  CBD  CBC  aromatic  1.391  0.020  1.391
 5D1  CAI  CAJ  double    1.355  0.020  1.355
 5D1  CBF  CBA  aromatic  1.394  0.020  1.394
 5D1  CAJ  OAM  single    1.327  0.020  1.327
 5D1  CBC  CBG  single    1.501  0.020  1.501
 5D1  CBC  CBB  aromatic  1.395  0.020  1.395
 5D1  OAM  CAN  single    1.424  0.020  1.424
 5D1  CBA  CBB  aromatic  1.389  0.020  1.389
 5D1  CBA  CAZ  single    1.507  0.020  1.507
 5D1  CAV  CAU  single    1.522  0.020  1.522
 5D1  CAV  NAW  single    1.452  0.020  1.452
 5D1  CAZ  NAW  single    1.447  0.020  1.447
 5D1  CAN  CAO  single    1.513  0.020  1.513
 5D1  CAU  CAT  single    1.529  0.020  1.529
 5D1  NAW  CAX  single    1.453  0.020  1.453
 5D1  CAP  CAO  single    1.523  0.020  1.523
 5D1  CAP  CAQ  single    1.516  0.020  1.516
 5D1  CAQ  OAS  double    1.224  0.020  1.224
 5D1  CAQ  NAR  single    1.343  0.020  1.343
 5D1  CAT  CBH  single    1.532  0.020  1.532
 5D1  CAT  CAY  single    1.527  0.020  1.527
 5D1  CBH  NAR  single    1.445  0.020  1.445
 5D1  CAX  CAY  single    1.521  0.020  1.521
 5D1  CBG  H1   single    0.970  0.020  1.090
 5D1  CBG  H2   single    0.970  0.020  1.090
 5D1  CBG  H3   single    0.970  0.020  1.090
 5D1  CBB  H4   single    0.930  0.020  1.080
 5D1  CBD  H5   single    0.930  0.020  1.080
 5D1  CBE  H6   single    0.930  0.020  1.080
 5D1  CBF  H7   single    0.930  0.020  1.080
 5D1  CAZ  H8   single    0.970  0.020  1.090
 5D1  CAZ  H9   single    0.970  0.020  1.090
 5D1  CAX  H11  single    0.970  0.020  1.090
 5D1  CAX  H12  single    0.970  0.020  1.090
 5D1  CAY  H13  single    0.970  0.020  1.090
 5D1  CAY  H14  single    0.970  0.020  1.090
 5D1  CAV  H15  single    0.970  0.020  1.090
 5D1  CAV  H16  single    0.970  0.020  1.090
 5D1  CAU  H17  single    0.970  0.020  1.090
 5D1  CAU  H18  single    0.970  0.020  1.090
 5D1  CAT  H19  single    0.970  0.020  1.090
 5D1  CBH  H20  single    0.970  0.020  1.090
 5D1  CBH  H21  single    0.970  0.020  1.090
 5D1  NAR  H22  single    0.860  0.020  1.020
 5D1  CAP  H23  single    0.970  0.020  1.090
 5D1  CAP  H24  single    0.970  0.020  1.090
 5D1  CAO  H25  single    0.970  0.020  1.090
 5D1  CAO  H26  single    0.970  0.020  1.090
 5D1  CAN  H27  single    0.970  0.020  1.090
 5D1  CAN  H28  single    0.970  0.020  1.090
 5D1  CAC  H29  single    0.930  0.020  1.080
 5D1  CAD  H30  single    0.930  0.020  1.080
 5D1  CAE  H31  single    0.930  0.020  1.080
 5D1  CAF  H32  single    0.930  0.020  1.080
 5D1  CAK  H33  single    0.970  0.020  1.090
 5D1  CAK  H34  single    0.970  0.020  1.090
 5D1  CAK  H35  single    0.970  0.020  1.090
 5D1  CAI  H36  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
 5D1  H3   CBG  H2   108.05  3.000
 5D1  H3   CBG  H1   107.14  3.000
 5D1  H2   CBG  H1   107.17  3.000
 5D1  H3   CBG  CBC  111.65  3.000
 5D1  H2   CBG  CBC  111.65  3.000
 5D1  H1   CBG  CBC  110.95  3.000
 5D1  CBD  CBC  CBB  118.29  3.000
 5D1  CBB  CBC  CBG  120.58  3.000
 5D1  CBD  CBC  CBG  121.11  3.000
 5D1  H4   CBB  CBA  118.97  3.000
 5D1  H4   CBB  CBC  119.17  3.000
 5D1  CBA  CBB  CBC  121.87  3.000
 5D1  H5   CBD  CBE  119.77  3.000
 5D1  H5   CBD  CBC  119.74  3.000
 5D1  CBE  CBD  CBC  120.49  3.000
 5D1  H6   CBE  CBF  119.91  3.000
 5D1  H6   CBE  CBD  119.65  3.000
 5D1  CBF  CBE  CBD  120.44  3.000
 5D1  H7   CBF  CBA  119.64  3.000
 5D1  H7   CBF  CBE  120.30  3.000
 5D1  CBA  CBF  CBE  120.05  3.000
 5D1  CAZ  CBA  CBF  120.52  3.000
 5D1  CAZ  CBA  CBB  120.62  3.000
 5D1  CBF  CBA  CBB  118.85  3.000
 5D1  H9   CAZ  H8   106.06  3.000
 5D1  H9   CAZ  NAW  107.76  3.000
 5D1  H8   CAZ  NAW  112.13  3.000
 5D1  H9   CAZ  CBA  108.76  3.000
 5D1  H8   CAZ  CBA  109.22  3.000
 5D1  NAW  CAZ  CBA  112.65  3.000
 5D1  CAV  NAW  CAX  111.43  3.000
 5D1  CAX  NAW  CAZ  111.59  3.000
 5D1  CAV  NAW  CAZ  111.75  3.000
 5D1  H12  CAX  H11  106.19  3.000
 5D1  H12  CAX  CAY  109.11  3.000
 5D1  H11  CAX  CAY  109.93  3.000
 5D1  H12  CAX  NAW  108.36  3.000
 5D1  H11  CAX  NAW  112.03  3.000
 5D1  CAY  CAX  NAW  111.06  3.000
 5D1  H14  CAY  H13  106.33  3.000
 5D1  H14  CAY  CAT  108.56  3.000
 5D1  H13  CAY  CAT  110.91  3.000
 5D1  H14  CAY  CAX  108.66  3.000
 5D1  H13  CAY  CAX  109.63  3.000
 5D1  CAT  CAY  CAX  112.54  3.000
 5D1  H16  CAV  H15  106.10  3.000
 5D1  H16  CAV  CAU  110.47  3.000
 5D1  H15  CAV  CAU  108.95  3.000
 5D1  H16  CAV  NAW  111.01  3.000
 5D1  H15  CAV  NAW  108.96  3.000
 5D1  CAU  CAV  NAW  111.19  3.000
 5D1  H18  CAU  H17  106.60  3.000
 5D1  H18  CAU  CAT  110.70  3.000
 5D1  H17  CAU  CAT  109.24  3.000
 5D1  H18  CAU  CAV  109.27  3.000
 5D1  H17  CAU  CAV  108.61  3.000
 5D1  CAT  CAU  CAV  112.25  3.000
 5D1  H19  CAT  CBH  107.05  3.000
 5D1  H19  CAT  CAU  108.39  3.000
 5D1  CBH  CAT  CAU  110.37  3.000
 5D1  H19  CAT  CAY  108.33  3.000
 5D1  CBH  CAT  CAY  113.66  3.000
 5D1  CAU  CAT  CAY  108.90  3.000
 5D1  H21  CBH  H20  106.64  3.000
 5D1  H21  CBH  NAR  107.86  3.000
 5D1  H20  CBH  NAR  108.48  3.000
 5D1  H21  CBH  CAT  111.73  3.000
 5D1  H20  CBH  CAT  108.59  3.000
 5D1  NAR  CBH  CAT  113.29  3.000
 5D1  H22  NAR  CAQ  117.99  3.000
 5D1  H22  NAR  CBH  117.12  3.000
 5D1  CAQ  NAR  CBH  124.81  3.000
 5D1  CAP  CAQ  OAS  121.68  3.000
 5D1  OAS  CAQ  NAR  123.55  3.000
 5D1  CAP  CAQ  NAR  114.77  3.000
 5D1  H24  CAP  H23  106.21  3.000
 5D1  H24  CAP  CAO  110.52  3.000
 5D1  H23  CAP  CAO  109.82  3.000
 5D1  H24  CAP  CAQ  110.52  3.000
 5D1  H23  CAP  CAQ  107.31  3.000
 5D1  CAO  CAP  CAQ  112.23  3.000
 5D1  H26  CAO  H25  107.47  3.000
 5D1  H26  CAO  CAN  109.41  3.000
 5D1  H25  CAO  CAN  109.61  3.000
 5D1  H26  CAO  CAP  109.89  3.000
 5D1  H25  CAO  CAP  109.84  3.000
 5D1  CAN  CAO  CAP  110.57  3.000
 5D1  H28  CAN  H27  107.86  3.000
 5D1  H28  CAN  OAM  109.92  3.000
 5D1  H27  CAN  OAM  109.69  3.000
 5D1  H28  CAN  CAO  110.89  3.000
 5D1  H27  CAN  CAO  110.72  3.000
 5D1  OAM  CAN  CAO  107.76  3.000
 5D1  CAJ  OAM  CAN  119.34  3.000
 5D1  CAI  CAJ  CAB  119.93  3.000
 5D1  CAI  CAJ  OAM  125.25  3.000
 5D1  CAB  CAJ  OAM  114.81  3.000
 5D1  CAA  CAB  CAC  119.94  3.000
 5D1  CAC  CAB  CAJ  122.07  3.000
 5D1  CAA  CAB  CAJ  117.99  3.000
 5D1  H29  CAC  CAD  119.61  3.000
 5D1  H29  CAC  CAB  119.53  3.000
 5D1  CAD  CAC  CAB  120.86  3.000
 5D1  H30  CAD  CAE  120.51  3.000
 5D1  H30  CAD  CAC  120.30  3.000
 5D1  CAE  CAD  CAC  119.20  3.000
 5D1  H31  CAE  CAF  118.95  3.000
 5D1  H31  CAE  CAD  120.07  3.000
 5D1  CAF  CAE  CAD  120.98  3.000
 5D1  H32  CAF  CAA  120.91  3.000
 5D1  H32  CAF  CAE  118.61  3.000
 5D1  CAA  CAF  CAE  120.48  3.000
 5D1  NAG  CAA  CAF  120.90  3.000
 5D1  NAG  CAA  CAB  120.55  3.000
 5D1  CAF  CAA  CAB  118.54  3.000
 5D1  CAH  NAG  CAK  118.52  3.000
 5D1  CAH  NAG  CAA  122.58  3.000
 5D1  CAK  NAG  CAA  118.90  3.000
 5D1  H35  CAK  H34  108.69  3.000
 5D1  H35  CAK  H33  108.92  3.000
 5D1  H34  CAK  H33  108.65  3.000
 5D1  H35  CAK  NAG  110.73  3.000
 5D1  H34  CAK  NAG  109.02  3.000
 5D1  H33  CAK  NAG  110.77  3.000
 5D1  CAI  CAH  OAL  122.04  3.000
 5D1  CAI  CAH  NAG  116.79  3.000
 5D1  OAL  CAH  NAG  121.17  3.000
 5D1  H36  CAI  CAH  115.52  3.000
 5D1  H36  CAI  CAJ  122.33  3.000
 5D1  CAH  CAI  CAJ  122.15  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
 5D1  CONST_01  CBF  CBE  CBD  CBC     0.00   0.0  0
 5D1  CONST_02  CBF  CBA  CBB  CBC     0.00   0.0  0
 5D1  CONST_03  CBE  CBD  CBC  CBB     0.00   0.0  0
 5D1  CONST_04  CBE  CBF  CBA  CBB     0.00   0.0  0
 5D1  CONST_05  CBA  CBF  CBE  CBD     0.00   0.0  0
 5D1  CONST_06  CBA  CBB  CBC  CBD     0.00   0.0  0
 5D1  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 5D1  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 5D1  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 5D1  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 5D1  CONST_11  CAA  CAF  CAE  CAD     0.00   0.0  0
 5D1  CONST_12  CAA  CAB  CAC  CAD     0.00   0.0  0
 5D1  CONST_13  CAI  CAH  NAG  CAA     0.00   0.0  0
 5D1  CONST_14  CBE  CBD  CBC  CBG   180.00   0.0  0
 5D1  CONST_15  CBA  CBB  CBC  CBG   180.00   0.0  0
 5D1  CONST_16  CAZ  CBA  CBB  CBC   180.00   0.0  0
 5D1  CONST_17  CAZ  CBA  CBF  CBE   180.00   0.0  0
 5D1  CONST_18  OAL  CAH  NAG  CAA   180.00   0.0  0
 5D1  CONST_19  CAI  CAH  NAG  CAK   180.00   0.0  0
 5D1  CONST_20  H6   CBE  CBD  CBC   180.00   0.0  0
 5D1  CONST_21  H5   CBD  CBC  CBB   180.00   0.0  0
 5D1  CONST_22  H7   CBF  CBA  CBB   180.00   0.0  0
 5D1  CONST_23  H4   CBB  CBC  CBD   180.00   0.0  0
 5D1  CONST_24  H29  CAC  CAB  CAJ     0.00   0.0  0
 5D1  CONST_25  H32  CAF  CAA  CAB   180.00   0.0  0
 5D1  CONST_26  H30  CAD  CAC  CAB   180.00   0.0  0
 5D1  CONST_27  H31  CAE  CAD  CAC   180.00   0.0  0
 5D1  CONST_28  OAL  CAH  NAG  CAK     0.00   0.0  0
 5D1  CONST_29  CAP  CAQ  NAR  CBH   180.00   0.0  0
 5D1  CONST_30  OAS  CAQ  NAR  CBH     0.00   0.0  0
 5D1  CONST_31  H22  NAR  CAQ  OAS   180.00   0.0  0
 5D1  Var_01    CAT  CAU  CAV  NAW   -55.90  30.0  1
 5D1  Var_02    CAT  CAY  CAX  NAW    55.72  30.0  1
 5D1  Var_03    CAU  CAV  NAW  CAX    59.28  30.0  1
 5D1  Var_04    CAV  NAW  CAX  CAY   -59.08  30.0  1
 5D1  Var_05    NAW  CAZ  CBA  CBB  -134.13  30.0  2
 5D1  Var_06    CAB  CAJ  OAM  CAN  -177.28  30.0  1
 5D1  Var_07    H1   CBG  CBC  CBB    84.90  30.0  2
 5D1  Var_08    H33  CAK  NAG  CAA    60.21  30.0  3
 5D1  Var_09    CAQ  NAR  CBH  CAT  -109.79  30.0  3
 5D1  Var_10    H27  CAN  OAM  CAJ    56.77  30.0  3
 5D1  Var_11    CAO  CAP  CAQ  NAR   142.58  30.0  1
 5D1  Var_12    CAN  CAO  CAP  CAQ   177.65  30.0  3
 5D1  Var_13    OAM  CAN  CAO  CAP  -178.79  30.0  1

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
 5D1  chir_01  CAT  CAU  CBH  CAY  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
 5D1  plan-1  CBG  0.020
 5D1  plan-1  CBC  0.020
 5D1  plan-1  CBB  0.020
 5D1  plan-1  CBD  0.020
 5D1  plan-1  CBE  0.020
 5D1  plan-1  CBF  0.020
 5D1  plan-1  CBA  0.020
 5D1  plan-1  CAZ  0.020
 5D1  plan-1  H4   0.020
 5D1  plan-1  H5   0.020
 5D1  plan-1  H6   0.020
 5D1  plan-1  H7   0.020
 5D1  plan-2  OAM  0.020
 5D1  plan-2  CAJ  0.020
 5D1  plan-2  CAB  0.020
 5D1  plan-2  CAC  0.020
 5D1  plan-2  CAD  0.020
 5D1  plan-2  CAE  0.020
 5D1  plan-2  CAF  0.020
 5D1  plan-2  CAA  0.020
 5D1  plan-2  NAG  0.020
 5D1  plan-2  CAK  0.020
 5D1  plan-2  CAH  0.020
 5D1  plan-2  OAL  0.020
 5D1  plan-2  CAI  0.020
 5D1  plan-2  H29  0.020
 5D1  plan-2  H30  0.020
 5D1  plan-2  H31  0.020
 5D1  plan-2  H32  0.020
 5D1  plan-2  H36  0.020
 5D1  plan-3  CBH  0.020
 5D1  plan-3  NAR  0.020
 5D1  plan-3  CAQ  0.020
 5D1  plan-3  OAS  0.020
 5D1  plan-3  CAP  0.020
 5D1  plan-3  H22  0.020

