# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 22:23:53 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
#
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
 L0Q  L0Q  ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide  ligand  71  37  .  2022-07-25  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_L0Q
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
 L0Q  C4   C  CR56  0   0.467    1.7529  -3.0421   0.8535
 L0Q  C5   C  CR56  0  -0.078    2.2591  -1.8567   0.3036
 L0Q  C6   C  CR6   0   0.476    3.6599  -1.7947   0.2499
 L0Q  N1   N  N     0  -0.476    4.3925  -2.7834   0.7265
 L0Q  N3   N  N     0  -0.441    2.4767  -4.0519   1.3362
 L0Q  CBE  C  CH2   0  -0.314   -6.4458  -1.5318  -0.4824
 L0Q  CBG  C  CH2   0  -0.280   -7.7785  -0.9496  -0.9124
 L0Q  NBH  N  NT    0  -0.412   -8.3266  -0.0829   0.1076
 L0Q  CBJ  C  CH3   0  -0.518   -9.6343   0.4102  -0.2589
 L0Q  CBI  C  CH2   0  -0.284   -7.4007   0.9974   0.3705
 L0Q  CBF  C  CH2   0  -0.306   -6.0617   0.4590   0.8320
 L0Q  NBD  N  NT    0  -0.516   -5.5101  -0.4803  -0.1360
 L0Q  CAR  C  CR6   0   0.369   -4.1669  -0.8103  -0.0279
 L0Q  CAS  C  CR16  0  -0.322   -3.2011   0.1784   0.2332
 L0Q  CAT  C  CR16  0  -0.285   -1.8598  -0.1299   0.3180
 L0Q  CAQ  C  CR16  0  -0.350   -3.7019  -2.1221  -0.1970
 L0Q  CAP  C  CR16  0  -0.294   -2.3510  -2.4203  -0.1206
 L0Q  CAJ  C  CR6   0   0.007   -1.3990  -1.4375   0.1396
 L0Q  CAH  C  CR5   0   0.372    0.0178  -1.7688   0.2550
 L0Q  NAG  N  NR15  0  -0.727    0.4052  -2.9709   0.8068
 L0Q  C2   C  CR16  0   0.038    3.7727  -3.8473   1.2450
 L0Q  OAL  O  O2    0  -0.455    4.2199  -0.7262  -0.2809
 L0Q  CAM  C  CH1   0   0.012    5.6535  -0.5786  -0.3025
 L0Q  CAO  C  CH3   0  -0.680    6.2381  -1.3153  -1.4926
 L0Q  CAN  C  CH3   0  -0.665    5.9160   0.9127  -0.3573
 L0Q  CAI  C  CR5   0  -0.061    1.1431  -1.0491  -0.0848
 L0Q  CAK  C  CR6   0   0.003    1.1823   0.2572  -0.7582
 L0Q  CAU  C  CR16  0  -0.353    1.8931   1.3095  -0.1824
 L0Q  CAY  C  CR16  0  -0.324    0.5195   0.4460  -1.9683
 L0Q  CAX  C  CR16  0  -0.230    0.5700   1.6834  -2.5920
 L0Q  CAW  C  CR16  0  -0.363    1.2781   2.7288  -2.0264
 L0Q  CAV  C  CR6   0   0.386    1.9510   2.5504  -0.8144
 L0Q  NAZ  N  NH1   0  -0.750    2.6564   3.6506  -0.3186
 L0Q  CBA  C  C     0   0.553    3.3110   3.8049   0.8637
 L0Q  OBK  O  O     0  -0.470    3.3668   2.9479   1.7266
 L0Q  CBB  C  CH2   0  -0.585    3.9718   5.1611   1.0081
 L0Q  CBC  C  CH3   0  -0.657    4.6883   5.3472   2.3326
 L0Q  H1   H  HCH2  0   0.217   -6.5993  -2.2295   0.3545
 L0Q  H2   H  HCH2  0   0.253   -6.0511  -2.1076  -1.3200
 L0Q  H3   H  HCH2  0   0.194   -7.6481  -0.4167  -1.8711
 L0Q  H4   H  HCH2  0   0.242   -8.4702  -1.7750  -1.0960
 L0Q  H6   H  HCH3  0   0.234  -10.3193  -0.4248  -0.4126
 L0Q  H7   H  HCH3  0   0.234  -10.0383   1.0308   0.5422
 L0Q  H8   H  HCH3  0   0.193   -9.6267   1.0132  -1.1804
 L0Q  H9   H  HCH2  0   0.195   -7.2530   1.6342  -0.5198
 L0Q  H10  H  HCH2  0   0.242   -7.8061   1.6363   1.1584
 L0Q  H11  H  HCH2  0   0.256   -5.3876   1.3010   0.9682
 L0Q  H12  H  HCH2  0   0.220   -6.1805  -0.0267   1.8111
 L0Q  H13  H  HCR6  0   0.265   -3.4954   1.2105   0.3666
 L0Q  H14  H  HCR6  0   0.254   -1.1573   0.6654   0.5301
 L0Q  H15  H  HCR6  0   0.271   -4.3880  -2.9368  -0.3788
 L0Q  H16  H  HCR6  0   0.253   -2.0461  -3.4488  -0.2732
 L0Q  H17  H  HNR5  0   0.416   -0.2189  -3.6554   1.2053
 L0Q  H18  H  HCR6  0   0.253    4.4184  -4.6299   1.6276
 L0Q  H19  H  HCH1  0   0.237    6.0652  -0.9890   0.6222
 L0Q  H20  H  HCH3  0   0.229    5.8270  -0.9331  -2.4283
 L0Q  H21  H  HCH3  0   0.236    7.3187  -1.1719  -1.5173
 L0Q  H22  H  HCH3  0   0.243    6.0462  -2.3863  -1.4386
 L0Q  H23  H  HCH3  0   0.242    5.4827   1.4239   0.5023
 L0Q  H24  H  HCH3  0   0.232    6.9910   1.0930  -0.3505
 L0Q  H25  H  HCH3  0   0.226    5.5055   1.3563  -1.2661
 L0Q  H26  H  HCR6  0   0.266    2.3959   1.1510   0.7563
 L0Q  H27  H  HCR6  0   0.244   -0.0249  -0.3714  -2.4224
 L0Q  H28  H  HCR6  0   0.256    0.0597   1.8367  -3.5339
 L0Q  H29  H  HCR6  0   0.266    1.3108   3.6899  -2.5265
 L0Q  H30  H  HNH1  0   0.414    2.6645   4.4545  -0.9286
 L0Q  H31  H  HCH2  0   0.271    4.6706   5.2934   0.1765
 L0Q  H32  H  HCH2  0   0.270    3.2079   5.9333   0.8761
 L0Q  H33  H  HCH3  0   0.229    5.4777   4.6093   2.4706
 L0Q  H34  H  HCH3  0   0.235    5.1471   6.3346   2.3684
 L0Q  H35  H  HCH3  0   0.229    4.0039   5.2687   3.1765

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
 L0Q  CAN  CAM  single    1.515  0.020  1.515
 L0Q  CAO  CAM  single    1.517  0.020  1.517
 L0Q  CAM  OAL  single    1.441  0.020  1.441
 L0Q  CBB  CBC  single    1.517  0.020  1.517
 L0Q  CBB  CBA  single    1.516  0.020  1.516
 L0Q  N1   C2   aromatic  1.336  0.020  1.336
 L0Q  N1   C6   aromatic  1.320  0.020  1.320
 L0Q  OAL  C6   single    1.318  0.020  1.318
 L0Q  OBK  CBA  double    1.217  0.020  1.217
 L0Q  CBA  NAZ  single    1.360  0.020  1.360
 L0Q  C2   N3   aromatic  1.315  0.020  1.315
 L0Q  C6   C5   aromatic  1.403  0.020  1.403
 L0Q  NAZ  CAV  single    1.398  0.020  1.398
 L0Q  CAV  CAU  aromatic  1.394  0.020  1.394
 L0Q  CAV  CAW  aromatic  1.398  0.020  1.398
 L0Q  N3   C4   aromatic  1.333  0.020  1.333
 L0Q  CAU  CAK  aromatic  1.394  0.020  1.394
 L0Q  C5   C4   aromatic  1.401  0.020  1.401
 L0Q  C5   CAI  aromatic  1.431  0.020  1.431
 L0Q  CAW  CAX  aromatic  1.384  0.020  1.384
 L0Q  C4   NAG  aromatic  1.350  0.020  1.350
 L0Q  CAK  CAI  single    1.470  0.020  1.470
 L0Q  CAK  CAY  aromatic  1.393  0.020  1.393
 L0Q  CAI  CAH  aromatic  1.378  0.020  1.378
 L0Q  CAX  CAY  aromatic  1.387  0.020  1.387
 L0Q  NAG  CAH  aromatic  1.378  0.020  1.378
 L0Q  CAH  CAJ  single    1.460  0.020  1.460
 L0Q  CAJ  CAP  aromatic  1.393  0.020  1.393
 L0Q  CAJ  CAT  aromatic  1.398  0.020  1.398
 L0Q  CAP  CAQ  aromatic  1.386  0.020  1.386
 L0Q  CAT  CAS  aromatic  1.379  0.020  1.379
 L0Q  CAQ  CAR  aromatic  1.402  0.020  1.402
 L0Q  CAS  CAR  aromatic  1.407  0.020  1.407
 L0Q  CAR  NBD  single    1.387  0.020  1.387
 L0Q  NBD  CBE  single    1.450  0.020  1.450
 L0Q  NBD  CBF  single    1.457  0.020  1.457
 L0Q  CBE  CBG  single    1.517  0.020  1.517
 L0Q  CBF  CBI  single    1.515  0.020  1.515
 L0Q  CBG  NBH  single    1.446  0.020  1.446
 L0Q  CBI  NBH  single    1.447  0.020  1.447
 L0Q  NBH  CBJ  single    1.445  0.020  1.445
 L0Q  CBE  H1   single    0.970  0.020  1.090
 L0Q  CBE  H2   single    0.970  0.020  1.090
 L0Q  CBG  H3   single    0.970  0.020  1.090
 L0Q  CBG  H4   single    0.970  0.020  1.090
 L0Q  CBJ  H6   single    0.970  0.020  1.090
 L0Q  CBJ  H7   single    0.970  0.020  1.090
 L0Q  CBJ  H8   single    0.970  0.020  1.090
 L0Q  CBI  H9   single    0.970  0.020  1.090
 L0Q  CBI  H10  single    0.970  0.020  1.090
 L0Q  CBF  H11  single    0.970  0.020  1.090
 L0Q  CBF  H12  single    0.970  0.020  1.090
 L0Q  CAS  H13  single    0.930  0.020  1.080
 L0Q  CAT  H14  single    0.930  0.020  1.080
 L0Q  CAQ  H15  single    0.930  0.020  1.080
 L0Q  CAP  H16  single    0.930  0.020  1.080
 L0Q  NAG  H17  single    0.860  0.020  1.020
 L0Q  C2   H18  single    0.930  0.020  1.080
 L0Q  CAM  H19  single    0.970  0.020  1.090
 L0Q  CAO  H20  single    0.970  0.020  1.090
 L0Q  CAO  H21  single    0.970  0.020  1.090
 L0Q  CAO  H22  single    0.970  0.020  1.090
 L0Q  CAN  H23  single    0.970  0.020  1.090
 L0Q  CAN  H24  single    0.970  0.020  1.090
 L0Q  CAN  H25  single    0.970  0.020  1.090
 L0Q  CAU  H26  single    0.930  0.020  1.080
 L0Q  CAY  H27  single    0.930  0.020  1.080
 L0Q  CAX  H28  single    0.930  0.020  1.080
 L0Q  CAW  H29  single    0.930  0.020  1.080
 L0Q  NAZ  H30  single    0.860  0.020  1.020
 L0Q  CBB  H31  single    0.970  0.020  1.090
 L0Q  CBB  H32  single    0.970  0.020  1.090
 L0Q  CBC  H33  single    0.970  0.020  1.090
 L0Q  CBC  H34  single    0.970  0.020  1.090
 L0Q  CBC  H35  single    0.970  0.020  1.090

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
 L0Q  NAG  C4   N3   126.48  3.000
 L0Q  NAG  C4   C5   107.59  3.000
 L0Q  N3   C4   C5   125.93  3.000
 L0Q  CAI  C5   C6   137.99  3.000
 L0Q  CAI  C5   C4   107.59  3.000
 L0Q  C6   C5   C4   114.39  3.000
 L0Q  OAL  C6   N1   121.12  3.000
 L0Q  OAL  C6   C5   118.39  3.000
 L0Q  N1   C6   C5   120.48  3.000
 L0Q  C2   N1   C6   118.63  3.000
 L0Q  C2   N3   C4   113.09  3.000
 L0Q  H2   CBE  H1   107.46  3.000
 L0Q  H2   CBE  NBD  109.44  3.000
 L0Q  H1   CBE  NBD  111.61  3.000
 L0Q  H2   CBE  CBG  107.64  3.000
 L0Q  H1   CBE  CBG  109.67  3.000
 L0Q  NBD  CBE  CBG  110.88  3.000
 L0Q  H4   CBG  H3   107.06  3.000
 L0Q  H4   CBG  NBH  109.35  3.000
 L0Q  H3   CBG  NBH  111.58  3.000
 L0Q  H4   CBG  CBE  108.29  3.000
 L0Q  H3   CBG  CBE  109.12  3.000
 L0Q  NBH  CBG  CBE  111.29  3.000
 L0Q  CBI  NBH  CBJ  111.74  3.000
 L0Q  CBJ  NBH  CBG  111.62  3.000
 L0Q  CBI  NBH  CBG  109.45  3.000
 L0Q  H8   CBJ  H7   107.79  3.000
 L0Q  H8   CBJ  H6   107.78  3.000
 L0Q  H7   CBJ  H6   107.84  3.000
 L0Q  H8   CBJ  NBH  113.14  3.000
 L0Q  H7   CBJ  NBH  110.07  3.000
 L0Q  H6   CBJ  NBH  110.05  3.000
 L0Q  H10  CBI  H9   107.08  3.000
 L0Q  H10  CBI  CBF  108.43  3.000
 L0Q  H9   CBI  CBF  109.40  3.000
 L0Q  H10  CBI  NBH  109.28  3.000
 L0Q  H9   CBI  NBH  111.69  3.000
 L0Q  CBF  CBI  NBH  110.83  3.000
 L0Q  H12  CBF  H11  107.31  3.000
 L0Q  H12  CBF  NBD  110.35  3.000
 L0Q  H11  CBF  NBD  110.35  3.000
 L0Q  H12  CBF  CBI  109.43  3.000
 L0Q  H11  CBF  CBI  108.11  3.000
 L0Q  NBD  CBF  CBI  111.18  3.000
 L0Q  CAR  NBD  CBF  117.91  3.000
 L0Q  CBF  NBD  CBE  112.45  3.000
 L0Q  CAR  NBD  CBE  118.10  3.000
 L0Q  CAQ  CAR  CAS  116.90  3.000
 L0Q  CAS  CAR  NBD  120.79  3.000
 L0Q  CAQ  CAR  NBD  122.30  3.000
 L0Q  H13  CAS  CAT  118.06  3.000
 L0Q  H13  CAS  CAR  120.46  3.000
 L0Q  CAT  CAS  CAR  121.48  3.000
 L0Q  H14  CAT  CAJ  119.90  3.000
 L0Q  H14  CAT  CAS  118.63  3.000
 L0Q  CAJ  CAT  CAS  121.46  3.000
 L0Q  H15  CAQ  CAP  117.78  3.000
 L0Q  H15  CAQ  CAR  121.01  3.000
 L0Q  CAP  CAQ  CAR  121.20  3.000
 L0Q  H16  CAP  CAJ  120.25  3.000
 L0Q  H16  CAP  CAQ  118.09  3.000
 L0Q  CAJ  CAP  CAQ  121.66  3.000
 L0Q  CAH  CAJ  CAP  121.20  3.000
 L0Q  CAP  CAJ  CAT  117.30  3.000
 L0Q  CAH  CAJ  CAT  121.48  3.000
 L0Q  CAI  CAH  NAG  108.95  3.000
 L0Q  NAG  CAH  CAJ  120.16  3.000
 L0Q  CAI  CAH  CAJ  130.88  3.000
 L0Q  H17  NAG  CAH  125.19  3.000
 L0Q  H17  NAG  C4   124.62  3.000
 L0Q  CAH  NAG  C4   109.90  3.000
 L0Q  H18  C2   N3   116.74  3.000
 L0Q  H18  C2   N1   115.82  3.000
 L0Q  N3   C2   N1   127.44  3.000
 L0Q  CAM  OAL  C6   120.78  3.000
 L0Q  H19  CAM  CAN  109.58  3.000
 L0Q  H19  CAM  CAO  109.66  3.000
 L0Q  CAN  CAM  CAO  112.51  3.000
 L0Q  H19  CAM  OAL  108.89  3.000
 L0Q  CAO  CAM  OAL  110.20  3.000
 L0Q  CAN  CAM  OAL  105.88  3.000
 L0Q  H22  CAO  H21  107.76  3.000
 L0Q  H22  CAO  H20  108.70  3.000
 L0Q  H21  CAO  H20  107.93  3.000
 L0Q  H22  CAO  CAM  111.76  3.000
 L0Q  H21  CAO  CAM  109.62  3.000
 L0Q  H20  CAO  CAM  110.95  3.000
 L0Q  H25  CAN  H24  107.99  3.000
 L0Q  H25  CAN  H23  108.46  3.000
 L0Q  H24  CAN  H23  108.03  3.000
 L0Q  H25  CAN  CAM  111.40  3.000
 L0Q  H24  CAN  CAM  109.48  3.000
 L0Q  H23  CAN  CAM  111.36  3.000
 L0Q  CAK  CAI  CAH  126.77  3.000
 L0Q  CAH  CAI  C5   105.96  3.000
 L0Q  CAK  CAI  C5   127.22  3.000
 L0Q  CAY  CAK  CAU  119.95  3.000
 L0Q  CAY  CAK  CAI  120.38  3.000
 L0Q  CAU  CAK  CAI  119.67  3.000
 L0Q  H26  CAU  CAV  120.47  3.000
 L0Q  H26  CAU  CAK  119.15  3.000
 L0Q  CAV  CAU  CAK  120.39  3.000
 L0Q  H27  CAY  CAX  120.24  3.000
 L0Q  H27  CAY  CAK  120.12  3.000
 L0Q  CAX  CAY  CAK  119.63  3.000
 L0Q  H28  CAX  CAW  119.35  3.000
 L0Q  H28  CAX  CAY  120.05  3.000
 L0Q  CAW  CAX  CAY  120.60  3.000
 L0Q  H29  CAW  CAV  119.92  3.000
 L0Q  H29  CAW  CAX  119.79  3.000
 L0Q  CAV  CAW  CAX  120.30  3.000
 L0Q  NAZ  CAV  CAW  116.75  3.000
 L0Q  CAW  CAV  CAU  119.13  3.000
 L0Q  NAZ  CAV  CAU  124.12  3.000
 L0Q  H30  NAZ  CBA  115.54  3.000
 L0Q  H30  NAZ  CAV  114.62  3.000
 L0Q  CBA  NAZ  CAV  129.82  3.000
 L0Q  CBB  CBA  OBK  122.85  3.000
 L0Q  OBK  CBA  NAZ  123.94  3.000
 L0Q  CBB  CBA  NAZ  113.21  3.000
 L0Q  H32  CBB  H31  105.59  3.000
 L0Q  H32  CBB  CBC  110.39  3.000
 L0Q  H31  CBB  CBC  110.30  3.000
 L0Q  H32  CBB  CBA  108.40  3.000
 L0Q  H31  CBB  CBA  108.32  3.000
 L0Q  CBC  CBB  CBA  113.51  3.000
 L0Q  H35  CBC  H34  107.72  3.000
 L0Q  H35  CBC  H33  107.96  3.000
 L0Q  H34  CBC  H33  107.74  3.000
 L0Q  H35  CBC  CBB  111.76  3.000
 L0Q  H34  CBC  CBB  109.80  3.000
 L0Q  H33  CBC  CBB  111.70  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
 L0Q  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 L0Q  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 L0Q  CONST_03  CAK  CAI  C5   C4    180.00   0.0  0
 L0Q  CONST_04  CAH  CAI  C5   C4      0.00   0.0  0
 L0Q  CONST_05  CAI  CAH  NAG  C4      0.00   0.0  0
 L0Q  CONST_06  CAJ  CAH  NAG  C4    180.00   0.0  0
 L0Q  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 L0Q  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 L0Q  CONST_09  CAH  NAG  C4   C5      0.00   0.0  0
 L0Q  CONST_12  NAG  CAH  CAI  C5      0.00   0.0  0
 L0Q  CONST_13  CAJ  CAH  CAI  C5    180.00   0.0  0
 L0Q  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 L0Q  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 L0Q  CONST_16  NAG  C4   C5   C6    180.00   0.0  0
 L0Q  CONST_17  CAK  CAI  C5   C6      0.00   0.0  0
 L0Q  CONST_18  CAH  CAI  C5   C6    180.00   0.0  0
 L0Q  CONST_19  CAI  C5   C6   N1    180.00   0.0  0
 L0Q  CONST_20  CAI  C5   C4   N3    180.00   0.0  0
 L0Q  CONST_21  CAH  NAG  C4   N3    180.00   0.0  0
 L0Q  CONST_22  CAJ  CAP  CAQ  CAR     0.00   0.0  0
 L0Q  CONST_23  CAJ  CAT  CAS  CAR     0.00   0.0  0
 L0Q  CONST_24  CAH  CAJ  CAT  CAS   180.00   0.0  0
 L0Q  CONST_25  CAP  CAJ  CAT  CAS     0.00   0.0  0
 L0Q  CONST_26  CAP  CAQ  CAR  CAS     0.00   0.0  0
 L0Q  CONST_29  CAQ  CAP  CAJ  CAT     0.00   0.0  0
 L0Q  CONST_30  CAQ  CAR  CAS  CAT     0.00   0.0  0
 L0Q  CONST_31  CAH  CAJ  CAP  CAQ   180.00   0.0  0
 L0Q  CONST_34  CAK  CAI  CAH  CAJ     0.00   0.0  0
 L0Q  CONST_37  C2   N3   C4   NAG   180.00   0.0  0
 L0Q  CONST_38  CAI  C5   C4   NAG     0.00   0.0  0
 L0Q  CONST_39  CAK  CAI  CAH  NAG   180.00   0.0  0
 L0Q  CONST_40  CAV  CAU  CAK  CAI   180.00   0.0  0
 L0Q  CONST_41  CAX  CAY  CAK  CAI   180.00   0.0  0
 L0Q  CONST_42  CAW  CAV  CAU  CAK     0.00   0.0  0
 L0Q  CONST_43  CAW  CAX  CAY  CAK     0.00   0.0  0
 L0Q  CONST_44  CAX  CAW  CAV  CAU     0.00   0.0  0
 L0Q  CONST_45  CAX  CAY  CAK  CAU     0.00   0.0  0
 L0Q  CONST_46  CAV  CAU  CAK  CAY     0.00   0.0  0
 L0Q  CONST_47  CAV  CAW  CAX  CAY     0.00   0.0  0
 L0Q  CONST_48  CAP  CAQ  CAR  NBD   180.00   0.0  0
 L0Q  CONST_49  CAT  CAS  CAR  NBD   180.00   0.0  0
 L0Q  CONST_50  OAL  C6   C5   C4    180.00   0.0  0
 L0Q  CONST_51  OAL  C6   N1   C2    180.00   0.0  0
 L0Q  CONST_52  CAI  C5   C6   OAL     0.00   0.0  0
 L0Q  CONST_53  NAZ  CAV  CAU  CAK   180.00   0.0  0
 L0Q  CONST_54  NAZ  CAV  CAW  CAX   180.00   0.0  0
 L0Q  CONST_55  H18  C2   N3   C4    180.00   0.0  0
 L0Q  CONST_56  H17  NAG  C4   C5    180.00   0.0  0
 L0Q  CONST_57  H15  CAQ  CAR  NBD     0.00   0.0  0
 L0Q  CONST_58  H13  CAS  CAR  NBD     0.00   0.0  0
 L0Q  CONST_59  H16  CAP  CAQ  CAR   180.00   0.0  0
 L0Q  CONST_60  H14  CAT  CAS  CAR   180.00   0.0  0
 L0Q  CONST_61  H26  CAU  CAK  CAI     0.00   0.0  0
 L0Q  CONST_62  H27  CAY  CAK  CAI     0.00   0.0  0
 L0Q  CONST_63  H28  CAX  CAY  CAK   180.00   0.0  0
 L0Q  CONST_64  H29  CAW  CAV  CAU   180.00   0.0  0
 L0Q  CONST_65  CBA  NAZ  CAV  CAU     0.00   0.0  0
 L0Q  CONST_66  CBA  NAZ  CAV  CAW   180.00   0.0  0
 L0Q  CONST_67  H30  NAZ  CAV  CAU   180.00   0.0  0
 L0Q  CONST_68  CBB  CBA  NAZ  CAV   180.00   0.0  0
 L0Q  CONST_69  OBK  CBA  NAZ  CAV     0.00   0.0  0
 L0Q  Var_01    CAQ  CAR  NBD  CBE    -2.20  30.0  3
 L0Q  Var_02    CBI  CBF  NBD  CBE   -52.60  30.0  1
 L0Q  Var_03    CBI  NBH  CBG  CBE    59.33  30.0  1
 L0Q  Var_04    CAR  NBD  CBE  CBG  -165.05  30.0  1
 L0Q  Var_05    CBF  CBI  NBH  CBG   -59.19  30.0  1
 L0Q  Var_06    NBD  CBE  CBG  NBH   -55.90  30.0  1
 L0Q  Var_07    NBD  CBF  CBI  NBH    55.94  30.0  1
 L0Q  Var_08    H6   CBJ  NBH  CBG    59.26  30.0  3
 L0Q  Var_09    CAN  CAM  OAL  C6   -154.53  30.0  1
 L0Q  Var_10    CBC  CBB  CBA  NAZ   179.23  30.0  2
 L0Q  Var_11    H23  CAN  CAM  OAL    59.19  30.0  3
 L0Q  Var_12    H20  CAO  CAM  OAL    59.15  30.0  3
 L0Q  Var_13    H33  CBC  CBB  CBA    60.04  30.0  3

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
 L0Q  plan-1  NBD  0.020
 L0Q  plan-1  CAR  0.020
 L0Q  plan-1  CAS  0.020
 L0Q  plan-1  CAT  0.020
 L0Q  plan-1  CAQ  0.020
 L0Q  plan-1  CAP  0.020
 L0Q  plan-1  CAJ  0.020
 L0Q  plan-1  CAH  0.020
 L0Q  plan-1  H13  0.020
 L0Q  plan-1  H14  0.020
 L0Q  plan-1  H15  0.020
 L0Q  plan-1  H16  0.020
 L0Q  plan-2  CAI  0.020
 L0Q  plan-2  CAK  0.020
 L0Q  plan-2  CAU  0.020
 L0Q  plan-2  CAY  0.020
 L0Q  plan-2  CAX  0.020
 L0Q  plan-2  CAW  0.020
 L0Q  plan-2  CAV  0.020
 L0Q  plan-2  NAZ  0.020
 L0Q  plan-2  H26  0.020
 L0Q  plan-2  H27  0.020
 L0Q  plan-2  H28  0.020
 L0Q  plan-2  H29  0.020
 L0Q  plan-3  C4   0.020
 L0Q  plan-3  C5   0.020
 L0Q  plan-3  C6   0.020
 L0Q  plan-3  N1   0.020
 L0Q  plan-3  N3   0.020
 L0Q  plan-3  CAJ  0.020
 L0Q  plan-3  CAH  0.020
 L0Q  plan-3  NAG  0.020
 L0Q  plan-3  C2   0.020
 L0Q  plan-3  OAL  0.020
 L0Q  plan-3  CAI  0.020
 L0Q  plan-3  CAK  0.020
 L0Q  plan-3  H17  0.020
 L0Q  plan-3  H18  0.020
 L0Q  plan-4  CAV  0.020
 L0Q  plan-4  NAZ  0.020
 L0Q  plan-4  CBA  0.020
 L0Q  plan-4  OBK  0.020
 L0Q  plan-4  CBB  0.020
 L0Q  plan-4  H30  0.020

