# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:08:51 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N~1~,N~1~-dimethyl-N~2~-[(pyridin-3-yl)methyl]-N~2~-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(C(C)C)c(c2csc(n2)N(CCN(C)C)Cc3cccnc3)c(c1)C(C)C
#
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
 9ER  9ER  N~1~,N~1~-dimethyl-N~2~-[(pyridin-3-yl)methyl]-N~2~-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine  ligand  73  33  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9ER
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
 9ER  CAK  C  CH3   0  -0.655  -2.7501   3.5000   2.6677
 9ER  CAJ  C  CH1   0  -0.331  -1.9428   2.3008   2.1771
 9ER  CAL  C  CH3   0  -0.644  -1.4233   1.4726   3.3547
 9ER  CAH  C  CR6   0   0.190  -2.7093   1.4142   1.2182
 9ER  CAI  C  CR16  0  -0.441  -4.0351   1.0813   1.4840
 9ER  CAD  C  CR6   0   0.233  -4.7563   0.2225   0.6655
 9ER  CAB  C  CH1   0  -0.328  -6.1918  -0.1273   0.9832
 9ER  CAA  C  CH3   0  -0.644  -7.1419   0.3368  -0.1205
 9ER  CAC  C  CH3   0  -0.645  -6.3509  -1.6238   1.2515
 9ER  CAE  C  CR16  0  -0.421  -4.1177  -0.3176  -0.4451
 9ER  CAF  C  CR6   0   0.191  -2.7929  -0.0229  -0.7444
 9ER  CBE  C  CH1   0  -0.340  -2.1487  -0.6359  -1.9711
 9ER  CBF  C  CH3   0  -0.655  -2.3414  -2.1507  -2.0399
 9ER  CBG  C  CH3   0  -0.637  -2.6636   0.0380  -3.2430
 9ER  CAG  C  CR6   0  -0.073  -2.0924   0.8609   0.0895
 9ER  CAM  C  CR5   0   0.253  -0.6753   1.1696  -0.2145
 9ER  NAQ  N  N     0  -0.456   0.3018   0.3436   0.2774
 9ER  CAN  C  CR15  0  -0.561  -0.2487   2.1926  -0.9907
 9ER  SAO  S  S2    0   0.164   1.4766   2.1414  -1.1349
 9ER  CAP  C  CR5   0   0.328   1.4825   0.7136  -0.1249
 9ER  NAR  N  NT    0  -0.469   2.6271   0.0745   0.1872
 9ER  CAS  C  CH2   0  -0.350   3.8989   0.4634  -0.3813
 9ER  CAT  C  CH2   0  -0.255   4.6190   1.4958   0.4836
 9ER  NAU  N  NT    0  -0.409   5.8641   1.9347  -0.1102
 9ER  CAV  C  CH3   0  -0.519   6.3412   3.1567   0.5020
 9ER  CAW  C  CH3   0  -0.530   6.8884   0.9111  -0.0800
 9ER  CAX  C  CH2   0  -0.440   2.5769  -1.1175   1.0198
 9ER  CAY  C  CR6   0   0.057   2.4425  -2.3773   0.2064
 9ER  CBD  C  CR16  0  -0.187   1.2363  -2.7488  -0.3833
 9ER  CBC  C  CR16  0  -0.317   1.1880  -3.9002  -1.1494
 9ER  CBB  C  CR16  0  -0.068   2.3490  -4.6470  -1.3014
 9ER  NBA  N  N     0  -0.400   3.5040  -4.3120  -0.7421
 9ER  CAZ  C  CR16  0  -0.106   3.5382  -3.2051  -0.0089
 9ER  H1   H  HCH3  0   0.233  -2.1143   4.1613   3.2582
 9ER  H2   H  HCH3  0   0.231  -3.1545   4.0794   1.8367
 9ER  H3   H  HCH3  0   0.218  -3.5841   3.2025   3.3052
 9ER  H4   H  HCH1  0   0.244  -1.0730   2.6947   1.6473
 9ER  H5   H  HCH3  0   0.218  -2.2478   1.0439   3.9282
 9ER  H6   H  HCH3  0   0.233  -0.7921   0.6533   3.0091
 9ER  H7   H  HCH3  0   0.226  -0.8317   2.0922   4.0313
 9ER  H8   H  HCR6  0   0.231  -4.5254   1.4936   2.3591
 9ER  H9   H  HCH1  0   0.237  -6.4626   0.4046   1.9007
 9ER  H10  H  HCH3  0   0.218  -6.9261  -0.1592  -1.0689
 9ER  H11  H  HCH3  0   0.229  -8.1765   0.1083   0.1411
 9ER  H12  H  HCH3  0   0.231  -7.0662   1.4126  -0.2830
 9ER  H13  H  HCH3  0   0.231  -5.6990  -1.9543   2.0612
 9ER  H14  H  HCH3  0   0.230  -7.3793  -1.8573   1.5316
 9ER  H15  H  HCH3  0   0.217  -6.1076  -2.2153   0.3668
 9ER  H16  H  HCR6  0   0.230  -4.6679  -0.9897  -1.0951
 9ER  H17  H  HCH1  0   0.247  -1.0735  -0.4550  -1.9201
 9ER  H18  H  HCH3  0   0.223  -3.3837  -2.4281  -2.2055
 9ER  H19  H  HCH3  0   0.232  -1.7636  -2.5624  -2.8691
 9ER  H20  H  HCH3  0   0.229  -2.0108  -2.6416  -1.1228
 9ER  H21  H  HCH3  0   0.219  -3.7404  -0.1047  -3.3572
 9ER  H22  H  HCH3  0   0.229  -2.4683   1.1110  -3.2279
 9ER  H23  H  HCH3  0   0.228  -2.1763  -0.3807  -4.1254
 9ER  H24  H  HCR5  0   0.288  -0.8296   2.9540  -1.4852
 9ER  H25  H  HCH2  0   0.258   4.4973  -0.4414  -0.4999
 9ER  H26  H  HCH2  0   0.259   3.7619   0.8572  -1.3924
 9ER  H27  H  HCH2  0   0.234   3.9653   2.3658   0.5879
 9ER  H28  H  HCH2  0   0.202   4.7583   1.0879   1.5003
 9ER  H30  H  HCH3  0   0.194   6.5909   3.0440   1.5684
 9ER  H31  H  HCH3  0   0.234   7.2389   3.5016  -0.0128
 9ER  H32  H  HCH3  0   0.234   5.5870   3.9401   0.4167
 9ER  H33  H  HCH3  0   0.234   6.5772   0.0237  -0.6314
 9ER  H34  H  HCH3  0   0.239   7.7941   1.2822  -0.5608
 9ER  H35  H  HCH3  0   0.196   7.1550   0.5964   0.9410
 9ER  H36  H  HCH2  0   0.278   3.4929  -1.1501   1.6134
 9ER  H37  H  HCH2  0   0.288   1.7479  -1.0210   1.7194
 9ER  H38  H  HCR6  0   0.278   0.3537  -2.1385  -0.2381
 9ER  H39  H  HCR6  0   0.265   0.2692  -4.2220  -1.6211
 9ER  H40  H  HCR6  0   0.266   2.3412  -5.5536  -1.8962
 9ER  H41  H  HCR6  0   0.255   4.4947  -2.9586   0.4442

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
 9ER  CBG  CBE  single    1.529  0.020  1.529
 9ER  CBE  CBF  single    1.529  0.020  1.529
 9ER  CBE  CAF  single    1.515  0.020  1.515
 9ER  CAC  CAB  single    1.529  0.020  1.529
 9ER  CAE  CAF  aromatic  1.390  0.020  1.390
 9ER  CAE  CAD  aromatic  1.390  0.020  1.390
 9ER  CAA  CAB  single    1.528  0.020  1.528
 9ER  CAF  CAG  aromatic  1.403  0.020  1.403
 9ER  CAB  CAD  single    1.511  0.020  1.511
 9ER  CAD  CAI  aromatic  1.388  0.020  1.388
 9ER  CAN  CAM  aromatic  1.353  0.020  1.353
 9ER  CAN  SAO  aromatic  1.732  0.020  1.732
 9ER  CAG  CAM  single    1.482  0.020  1.482
 9ER  CAG  CAH  aromatic  1.400  0.020  1.400
 9ER  CAM  NAQ  aromatic  1.371  0.020  1.371
 9ER  CAI  CAH  aromatic  1.392  0.020  1.392
 9ER  SAO  CAP  aromatic  1.749  0.020  1.749
 9ER  CBC  CBD  aromatic  1.384  0.020  1.384
 9ER  CBC  CBB  aromatic  1.389  0.020  1.389
 9ER  CAH  CAJ  single    1.514  0.020  1.514
 9ER  CBD  CAY  aromatic  1.393  0.020  1.393
 9ER  NAQ  CAP  aromatic  1.301  0.020  1.301
 9ER  CAP  NAR  single    1.348  0.020  1.348
 9ER  CBB  NBA  aromatic  1.326  0.020  1.326
 9ER  CAK  CAJ  single    1.527  0.020  1.527
 9ER  CAJ  CAL  single    1.531  0.020  1.531
 9ER  NAR  CAX  single    1.455  0.020  1.455
 9ER  NAR  CAS  single    1.446  0.020  1.446
 9ER  CAY  CAX  single    1.506  0.020  1.506
 9ER  CAY  CAZ  aromatic  1.390  0.020  1.390
 9ER  CAS  CAT  single    1.527  0.020  1.527
 9ER  NBA  CAZ  aromatic  1.328  0.020  1.328
 9ER  CAT  NAU  single    1.448  0.020  1.448
 9ER  NAU  CAV  single    1.448  0.020  1.448
 9ER  NAU  CAW  single    1.448  0.020  1.448
 9ER  CAK  H1   single    0.970  0.020  1.090
 9ER  CAK  H2   single    0.970  0.020  1.090
 9ER  CAK  H3   single    0.970  0.020  1.090
 9ER  CAJ  H4   single    0.970  0.020  1.090
 9ER  CAL  H5   single    0.970  0.020  1.090
 9ER  CAL  H6   single    0.970  0.020  1.090
 9ER  CAL  H7   single    0.970  0.020  1.090
 9ER  CAI  H8   single    0.930  0.020  1.080
 9ER  CAB  H9   single    0.970  0.020  1.090
 9ER  CAA  H10  single    0.970  0.020  1.090
 9ER  CAA  H11  single    0.970  0.020  1.090
 9ER  CAA  H12  single    0.970  0.020  1.090
 9ER  CAC  H13  single    0.970  0.020  1.090
 9ER  CAC  H14  single    0.970  0.020  1.090
 9ER  CAC  H15  single    0.970  0.020  1.090
 9ER  CAE  H16  single    0.930  0.020  1.080
 9ER  CBE  H17  single    0.970  0.020  1.090
 9ER  CBF  H18  single    0.970  0.020  1.090
 9ER  CBF  H19  single    0.970  0.020  1.090
 9ER  CBF  H20  single    0.970  0.020  1.090
 9ER  CBG  H21  single    0.970  0.020  1.090
 9ER  CBG  H22  single    0.970  0.020  1.090
 9ER  CBG  H23  single    0.970  0.020  1.090
 9ER  CAN  H24  single    0.930  0.020  1.080
 9ER  CAS  H25  single    0.970  0.020  1.090
 9ER  CAS  H26  single    0.970  0.020  1.090
 9ER  CAT  H27  single    0.970  0.020  1.090
 9ER  CAT  H28  single    0.970  0.020  1.090
 9ER  CAV  H30  single    0.970  0.020  1.090
 9ER  CAV  H31  single    0.970  0.020  1.090
 9ER  CAV  H32  single    0.970  0.020  1.090
 9ER  CAW  H33  single    0.970  0.020  1.090
 9ER  CAW  H34  single    0.970  0.020  1.090
 9ER  CAW  H35  single    0.970  0.020  1.090
 9ER  CAX  H36  single    0.970  0.020  1.090
 9ER  CAX  H37  single    0.970  0.020  1.090
 9ER  CBD  H38  single    0.930  0.020  1.080
 9ER  CBC  H39  single    0.930  0.020  1.080
 9ER  CBB  H40  single    0.930  0.020  1.080
 9ER  CAZ  H41  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
 9ER  H3   CAK  H2   107.85  3.000
 9ER  H3   CAK  H1   107.12  3.000
 9ER  H2   CAK  H1   107.85  3.000
 9ER  H3   CAK  CAJ  112.20  3.000
 9ER  H2   CAK  CAJ  111.62  3.000
 9ER  H1   CAK  CAJ  109.99  3.000
 9ER  H4   CAJ  CAH  107.89  3.000
 9ER  H4   CAJ  CAL  107.34  3.000
 9ER  CAH  CAJ  CAL  110.01  3.000
 9ER  H4   CAJ  CAK  107.09  3.000
 9ER  CAL  CAJ  CAK  110.93  3.000
 9ER  CAH  CAJ  CAK  113.31  3.000
 9ER  H7   CAL  H6   108.01  3.000
 9ER  H7   CAL  H5   107.85  3.000
 9ER  H6   CAL  H5   107.97  3.000
 9ER  H7   CAL  CAJ  110.71  3.000
 9ER  H6   CAL  CAJ  111.05  3.000
 9ER  H5   CAL  CAJ  111.11  3.000
 9ER  CAG  CAH  CAI  118.61  3.000
 9ER  CAI  CAH  CAJ  120.07  3.000
 9ER  CAG  CAH  CAJ  121.25  3.000
 9ER  H8   CAI  CAD  118.42  3.000
 9ER  H8   CAI  CAH  119.58  3.000
 9ER  CAD  CAI  CAH  122.00  3.000
 9ER  CAE  CAD  CAB  120.95  3.000
 9ER  CAB  CAD  CAI  120.84  3.000
 9ER  CAE  CAD  CAI  118.21  3.000
 9ER  H9   CAB  CAC  107.63  3.000
 9ER  H9   CAB  CAA  107.69  3.000
 9ER  CAC  CAB  CAA  111.06  3.000
 9ER  H9   CAB  CAD  107.38  3.000
 9ER  CAA  CAB  CAD  111.61  3.000
 9ER  CAC  CAB  CAD  111.25  3.000
 9ER  H12  CAA  H11  107.95  3.000
 9ER  H12  CAA  H10  107.76  3.000
 9ER  H11  CAA  H10  107.48  3.000
 9ER  H12  CAA  CAB  111.34  3.000
 9ER  H11  CAA  CAB  110.65  3.000
 9ER  H10  CAA  CAB  111.49  3.000
 9ER  H15  CAC  H14  107.58  3.000
 9ER  H15  CAC  H13  107.71  3.000
 9ER  H14  CAC  H13  107.93  3.000
 9ER  H15  CAC  CAB  111.41  3.000
 9ER  H14  CAC  CAB  110.65  3.000
 9ER  H13  CAC  CAB  111.39  3.000
 9ER  H16  CAE  CAF  119.07  3.000
 9ER  H16  CAE  CAD  119.10  3.000
 9ER  CAF  CAE  CAD  121.83  3.000
 9ER  CAG  CAF  CBE  121.60  3.000
 9ER  CAG  CAF  CAE  118.80  3.000
 9ER  CBE  CAF  CAE  119.59  3.000
 9ER  H17  CBE  CBG  107.31  3.000
 9ER  H17  CBE  CBF  106.89  3.000
 9ER  CBG  CBE  CBF  110.91  3.000
 9ER  H17  CBE  CAF  108.30  3.000
 9ER  CBF  CBE  CAF  112.57  3.000
 9ER  CBG  CBE  CAF  110.61  3.000
 9ER  H20  CBF  H19  107.96  3.000
 9ER  H20  CBF  H18  107.61  3.000
 9ER  H19  CBF  H18  107.13  3.000
 9ER  H20  CBF  CBE  111.69  3.000
 9ER  H19  CBF  CBE  109.96  3.000
 9ER  H18  CBF  CBE  112.28  3.000
 9ER  H23  CBG  H22  107.98  3.000
 9ER  H23  CBG  H21  107.79  3.000
 9ER  H22  CBG  H21  107.85  3.000
 9ER  H23  CBG  CBE  110.68  3.000
 9ER  H22  CBG  CBE  111.21  3.000
 9ER  H21  CBG  CBE  111.19  3.000
 9ER  CAM  CAG  CAF  119.13  3.000
 9ER  CAM  CAG  CAH  120.29  3.000
 9ER  CAF  CAG  CAH  120.54  3.000
 9ER  CAN  CAM  NAQ  115.89  3.000
 9ER  NAQ  CAM  CAG  118.85  3.000
 9ER  CAN  CAM  CAG  125.21  3.000
 9ER  CAP  NAQ  CAM  111.38  3.000
 9ER  H24  CAN  SAO  121.30  3.000
 9ER  H24  CAN  CAM  128.85  3.000
 9ER  SAO  CAN  CAM  109.84  3.000
 9ER  CAP  SAO  CAN   88.82  3.000
 9ER  NAR  CAP  SAO  121.58  3.000
 9ER  NAR  CAP  NAQ  124.36  3.000
 9ER  SAO  CAP  NAQ  114.06  3.000
 9ER  CAX  NAR  CAS  118.40  3.000
 9ER  CAS  NAR  CAP  121.89  3.000
 9ER  CAX  NAR  CAP  119.46  3.000
 9ER  H26  CAS  H25  105.47  3.000
 9ER  H26  CAS  CAT  109.83  3.000
 9ER  H25  CAS  CAT  111.32  3.000
 9ER  H26  CAS  NAR  110.48  3.000
 9ER  H25  CAS  NAR  107.58  3.000
 9ER  CAT  CAS  NAR  111.95  3.000
 9ER  H28  CAT  H27  106.35  3.000
 9ER  H28  CAT  NAU  112.40  3.000
 9ER  H27  CAT  NAU  108.19  3.000
 9ER  H28  CAT  CAS  109.34  3.000
 9ER  H27  CAT  CAS  108.07  3.000
 9ER  NAU  CAT  CAS  112.22  3.000
 9ER  CAW  NAU  CAV  110.77  3.000
 9ER  CAW  NAU  CAT  112.68  3.000
 9ER  CAV  NAU  CAT  111.47  3.000
 9ER  H32  CAV  H31  107.76  3.000
 9ER  H32  CAV  H30  107.82  3.000
 9ER  H31  CAV  H30  107.63  3.000
 9ER  H32  CAV  NAU  110.20  3.000
 9ER  H31  CAV  NAU  109.79  3.000
 9ER  H30  CAV  NAU  113.44  3.000
 9ER  H35  CAW  H34  107.76  3.000
 9ER  H35  CAW  H33  107.79  3.000
 9ER  H34  CAW  H33  106.92  3.000
 9ER  H35  CAW  NAU  113.11  3.000
 9ER  H34  CAW  NAU  109.74  3.000
 9ER  H33  CAW  NAU  111.28  3.000
 9ER  H37  CAX  H36  106.97  3.000
 9ER  H37  CAX  CAY  110.69  3.000
 9ER  H36  CAX  CAY  110.10  3.000
 9ER  H37  CAX  NAR  108.74  3.000
 9ER  H36  CAX  NAR  107.85  3.000
 9ER  CAY  CAX  NAR  112.30  3.000
 9ER  CAZ  CAY  CBD  117.27  3.000
 9ER  CAZ  CAY  CAX  120.77  3.000
 9ER  CBD  CAY  CAX  121.94  3.000
 9ER  H38  CBD  CBC  120.98  3.000
 9ER  H38  CBD  CAY  119.92  3.000
 9ER  CBC  CBD  CAY  119.10  3.000
 9ER  H39  CBC  CBB  120.16  3.000
 9ER  H39  CBC  CBD  121.23  3.000
 9ER  CBB  CBC  CBD  118.61  3.000
 9ER  H40  CBB  NBA  116.66  3.000
 9ER  H40  CBB  CBC  120.24  3.000
 9ER  NBA  CBB  CBC  123.10  3.000
 9ER  CAZ  NBA  CBB  117.75  3.000
 9ER  H41  CAZ  NBA  116.23  3.000
 9ER  H41  CAZ  CAY  119.61  3.000
 9ER  NBA  CAZ  CAY  124.16  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
 9ER  CONST_01  CAE  CAF  CAG  CAH     0.00   0.0  0
 9ER  CONST_04  CAE  CAD  CAI  CAH     0.00   0.0  0
 9ER  CONST_05  CAF  CAE  CAD  CAI     0.00   0.0  0
 9ER  CONST_06  CAF  CAG  CAH  CAI     0.00   0.0  0
 9ER  CONST_07  CAM  CAG  CAH  CAI   180.00   0.0  0
 9ER  CONST_08  CAG  CAF  CAE  CAD     0.00   0.0  0
 9ER  CONST_09  CAG  CAH  CAI  CAD     0.00   0.0  0
 9ER  CONST_10  CAM  CAG  CAF  CAE   180.00   0.0  0
 9ER  CONST_13  SAO  CAN  CAM  CAG   180.00   0.0  0
 9ER  CONST_14  CAP  NAQ  CAM  CAG   180.00   0.0  0
 9ER  CONST_15  CAP  SAO  CAN  CAM     0.00   0.0  0
 9ER  CONST_16  SAO  CAP  NAQ  CAM     0.00   0.0  0
 9ER  CONST_17  SAO  CAN  CAM  NAQ     0.00   0.0  0
 9ER  CONST_18  CAN  SAO  CAP  NAQ     0.00   0.0  0
 9ER  CONST_19  CAP  NAQ  CAM  CAN     0.00   0.0  0
 9ER  CONST_20  CBB  CBC  CBD  CAY     0.00   0.0  0
 9ER  CONST_21  CBB  NBA  CAZ  CAY     0.00   0.0  0
 9ER  CONST_22  NBA  CBB  CBC  CBD     0.00   0.0  0
 9ER  CONST_23  NBA  CAZ  CAY  CBD     0.00   0.0  0
 9ER  CONST_24  CAZ  CAY  CBD  CBC     0.00   0.0  0
 9ER  CONST_25  CAZ  NBA  CBB  CBC     0.00   0.0  0
 9ER  CONST_26  CAF  CAG  CAH  CAJ   180.00   0.0  0
 9ER  CONST_27  CAM  CAG  CAH  CAJ     0.00   0.0  0
 9ER  CONST_28  CAD  CAI  CAH  CAJ   180.00   0.0  0
 9ER  CONST_29  CBE  CAF  CAG  CAH   180.00   0.0  0
 9ER  CONST_30  CAB  CAD  CAI  CAH   180.00   0.0  0
 9ER  CONST_31  CBE  CAF  CAE  CAD   180.00   0.0  0
 9ER  CONST_32  CAF  CAE  CAD  CAB   180.00   0.0  0
 9ER  CONST_33  CAM  CAG  CAF  CBE     0.00   0.0  0
 9ER  CONST_34  NAR  CAP  NAQ  CAM   180.00   0.0  0
 9ER  CONST_35  NAR  CAP  SAO  CAN   180.00   0.0  0
 9ER  CONST_36  CBC  CBD  CAY  CAX   180.00   0.0  0
 9ER  CONST_37  NBA  CAZ  CAY  CAX   180.00   0.0  0
 9ER  CONST_38  H16  CAE  CAD  CAI   180.00   0.0  0
 9ER  CONST_39  H8   CAI  CAD  CAE   180.00   0.0  0
 9ER  CONST_40  H24  CAN  CAM  CAG     0.00   0.0  0
 9ER  CONST_41  H39  CBC  CBD  CAY   180.00   0.0  0
 9ER  CONST_42  H40  CBB  CBC  CBD   180.00   0.0  0
 9ER  CONST_43  H41  CAZ  CAY  CBD   180.00   0.0  0
 9ER  CONST_44  H38  CBD  CBC  CBB   180.00   0.0  0
 9ER  CONST_45  CAX  NAR  CAP  NAQ     0.00   0.0  0
 9ER  CONST_46  CAS  NAR  CAP  NAQ   180.00   0.0  0
 9ER  CONST_47  CAX  NAR  CAP  SAO   180.00   0.0  0
 9ER  CONST_48  CAS  NAR  CAP  SAO     0.00   0.0  0
 9ER  Var_01    CAG  CAH  CAJ  CAK   139.51  30.0  2
 9ER  Var_02    CAC  CAB  CAD  CAI  -117.56  30.0  2
 9ER  Var_03    CBG  CBE  CAF  CAE    74.15  30.0  2
 9ER  Var_04    CAY  CAX  NAR  CAP    90.66  30.0  3
 9ER  Var_05    CBD  CAY  CAX  NAR   -75.64  30.0  2
 9ER  Var_06    CAT  CAS  NAR  CAP    90.99  30.0  3
 9ER  Var_07    H1   CAK  CAJ  CAH  -173.41  30.0  3
 9ER  Var_08    H5   CAL  CAJ  CAH   -62.64  30.0  3
 9ER  Var_09    H13  CAC  CAB  CAD    56.93  30.0  3
 9ER  Var_10    H10  CAA  CAB  CAD    62.45  30.0  3
 9ER  Var_11    H21  CBG  CBE  CAF   -62.05  30.0  3
 9ER  Var_12    H18  CBF  CBE  CAF    67.58  30.0  3
 9ER  Var_13    NAU  CAT  CAS  NAR  -177.36  30.0  3
 9ER  Var_14    CAV  NAU  CAT  CAS   163.75  30.0  3
 9ER  Var_15    H30  CAV  NAU  CAT    63.66  30.0  3
 9ER  Var_16    H33  CAW  NAU  CAT    60.40  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
 9ER  plan-1  CAG  0.020
 9ER  plan-1  CAM  0.020
 9ER  plan-1  NAQ  0.020
 9ER  plan-1  CAN  0.020
 9ER  plan-1  SAO  0.020
 9ER  plan-1  CAP  0.020
 9ER  plan-1  NAR  0.020
 9ER  plan-1  H24  0.020
 9ER  plan-2  CAJ  0.020
 9ER  plan-2  CAH  0.020
 9ER  plan-2  CAI  0.020
 9ER  plan-2  CAD  0.020
 9ER  plan-2  CAB  0.020
 9ER  plan-2  CAE  0.020
 9ER  plan-2  CAF  0.020
 9ER  plan-2  CBE  0.020
 9ER  plan-2  CAG  0.020
 9ER  plan-2  CAM  0.020
 9ER  plan-2  H8   0.020
 9ER  plan-2  H16  0.020
 9ER  plan-3  CAX  0.020
 9ER  plan-3  CAY  0.020
 9ER  plan-3  CBD  0.020
 9ER  plan-3  CBC  0.020
 9ER  plan-3  CBB  0.020
 9ER  plan-3  NBA  0.020
 9ER  plan-3  CAZ  0.020
 9ER  plan-3  H38  0.020
 9ER  plan-3  H39  0.020
 9ER  plan-3  H40  0.020
 9ER  plan-3  H41  0.020
 9ER  plan-4  CAP  0.020
 9ER  plan-4  NAR  0.020
 9ER  plan-4  CAS  0.020
 9ER  plan-4  CAX  0.020

