# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:13:44 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)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
 9EU  9EU  4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide  ligand  58  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9EU
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
 9EU  CAB  C  CH3   0  -0.770   3.0118   1.5659  -2.1777
 9EU  CAX  C  CR5   0   0.438   4.1700   1.1501  -1.3496
 9EU  NAU  N  N     0  -0.471   5.0805   1.9588  -0.8860
 9EU  CBD  C  CR56  0   0.045   5.9435   1.1616  -0.1758
 9EU  CAP  C  CR16  0  -0.129   7.1016   1.4652   0.5316
 9EU  NAT  N  N     0  -0.417   7.7977   0.5236   1.1464
 9EU  CAJ  C  CR16  0  -0.098   7.3758  -0.7470   1.0824
 9EU  CAO  C  CR16  0  -0.363   6.2422  -1.1716   0.4137
 9EU  CBE  C  CR56  0   0.434   5.5208  -0.1724  -0.2251
 9EU  NBJ  N  NR5   0  -0.535   4.3840  -0.1569  -0.9818
 9EU  CAS  C  CH2   0  -0.419   3.5629  -1.2988  -1.3329
 9EU  CBB  C  CR6   0  -0.082   2.2273  -1.2889  -0.6409
 9EU  CAY  C  CR6   0   0.564   2.1259  -1.3885   0.7411
 9EU  FAG  F  F     0  -0.303   3.2554  -1.5174   1.4530
 9EU  CAQ  C  CR16  0  -0.420   0.9230  -1.3634   1.4058
 9EU  CAM  C  CR16  0  -0.271   1.0464  -1.1754  -1.3611
 9EU  CAL  C  CR16  0  -0.256  -0.1811  -1.1149  -0.7201
 9EU  CAZ  C  CR6   0  -0.037  -0.2441  -1.1934   0.6655
 9EU  CAV  C  C     0   0.318  -1.5465  -1.1313   1.3777
 9EU  OAE  O  O     0  -0.386  -1.7087  -1.7188   2.4292
 9EU  CBC  C  CR5   0  -0.153  -2.6517  -0.4022   0.7359
 9EU  CAR  C  CR15  0  -0.025  -3.9073  -0.9345   0.6703
 9EU  CBG  C  CR56  0   0.098  -2.6998   0.8622   0.0472
 9EU  CBA  C  CR6   0  -0.103  -1.7830   1.9106  -0.1667
 9EU  CAH  C  CSP   0   0.277  -0.4703   1.9141   0.3849
 9EU  CAA  C  CSP1  0  -0.594   0.6338   1.9765   0.8606
 9EU  CAK  C  CR16  0  -0.305  -2.2071   3.0171  -0.8962
 9EU  CAI  C  CR16  0  -0.267  -3.5087   3.1132  -1.3874
 9EU  CAN  C  CR16  0  -0.286  -4.4415   2.1229  -1.1450
 9EU  CBF  C  CR56  0   0.383  -4.0197   1.0152  -0.4188
 9EU  NBI  N  NR5   0  -0.639  -4.7297  -0.1131  -0.0428
 9EU  CAW  C  C     0   0.706  -6.1286  -0.2963  -0.2262
 9EU  OAF  O  O     0  -0.465  -6.8794   0.6412  -0.0505
 9EU  NBH  N  NT    0  -0.454  -6.5038  -1.5390  -0.5542
 9EU  CAC  C  CH3   0  -0.524  -7.9213  -1.8511  -0.5419
 9EU  CAD  C  CH3   0  -0.546  -5.6662  -2.5232  -1.2202
 9EU  H1   H  HCH3  0   0.262   2.8557   0.9030  -3.0287
 9EU  H2   H  HCH3  0   0.275   2.0898   1.5729  -1.5928
 9EU  H3   H  HCH3  0   0.281   3.1813   2.5721  -2.5522
 9EU  H4   H  HCR6  0   0.261   7.4647   2.4857   0.5975
 9EU  H5   H  HCR6  0   0.260   7.9860  -1.4753   1.6039
 9EU  H6   H  HCR6  0   0.279   5.9587  -2.2149   0.4038
 9EU  H7   H  HCH2  0   0.305   3.4131  -1.3157  -2.4126
 9EU  H8   H  HCH2  0   0.308   4.1244  -2.2003  -1.0888
 9EU  H9   H  HCR6  0   0.287   0.8964  -1.4369   2.4854
 9EU  H10  H  HCR6  0   0.278   1.0917  -1.1147  -2.4411
 9EU  H11  H  HCR6  0   0.273  -1.0822  -1.0071  -1.3089
 9EU  H12  H  HCR5  0   0.332  -4.2626  -1.8670   1.0799
 9EU  H13  H  H     0   0.279   1.6071   2.0168   1.2924
 9EU  H14  H  HCR6  0   0.263  -1.5103   3.8254  -1.0721
 9EU  H15  H  HCR6  0   0.268  -3.7981   3.9903  -1.9499
 9EU  H16  H  HCR6  0   0.281  -5.4550   2.2206  -1.5045
 9EU  H17  H  HCH3  0   0.249  -8.3860  -1.6298  -1.5049
 9EU  H18  H  HCH3  0   0.256  -8.0414  -2.9129  -0.3358
 9EU  H19  H  HCH3  0   0.261  -8.4352  -1.2916   0.2341
 9EU  H20  H  HCH3  0   0.259  -5.5152  -3.4012  -0.5921
 9EU  H21  H  HCH3  0   0.269  -6.1614  -2.8385  -2.1389
 9EU  H22  H  HCH3  0   0.266  -4.6992  -2.1148  -1.4949

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
 9EU  CAI  CAN  aromatic  1.382  0.020  1.382
 9EU  CAI  CAK  aromatic  1.395  0.020  1.395
 9EU  CAN  CBF  aromatic  1.390  0.020  1.390
 9EU  OAF  CAW  double    1.214  0.020  1.214
 9EU  CAD  NBH  single    1.454  0.020  1.454
 9EU  CAK  CBA  aromatic  1.391  0.020  1.391
 9EU  CAW  NBH  single    1.339  0.020  1.339
 9EU  CAW  NBI  single    1.423  0.020  1.423
 9EU  NBH  CAC  single    1.452  0.020  1.452
 9EU  CBF  NBI  aromatic  1.385  0.020  1.385
 9EU  CBF  CBG  aromatic  1.408  0.020  1.408
 9EU  NBI  CAR  aromatic  1.364  0.020  1.364
 9EU  CBA  CBG  aromatic  1.409  0.020  1.409
 9EU  CBA  CAH  single    1.424  0.020  1.424
 9EU  CBG  CBC  aromatic  1.441  0.020  1.441
 9EU  CAR  CBC  aromatic  1.365  0.020  1.365
 9EU  CAH  CAA  triple    1.204  0.020  1.204
 9EU  CBC  CAV  single    1.471  0.020  1.471
 9EU  CAV  OAE  double    1.215  0.020  1.215
 9EU  CAV  CAZ  single    1.486  0.020  1.486
 9EU  CAQ  CAZ  aromatic  1.393  0.020  1.393
 9EU  CAQ  CAY  aromatic  1.375  0.020  1.375
 9EU  CAZ  CAL  aromatic  1.389  0.020  1.389
 9EU  FAG  CAY  single    1.341  0.020  1.341
 9EU  CAY  CBB  aromatic  1.389  0.020  1.389
 9EU  CAL  CAM  aromatic  1.386  0.020  1.386
 9EU  CBB  CAM  aromatic  1.388  0.020  1.388
 9EU  CBB  CAS  single    1.504  0.020  1.504
 9EU  CAS  NBJ  single    1.450  0.020  1.450
 9EU  NBJ  CBE  aromatic  1.366  0.020  1.366
 9EU  NBJ  CAX  aromatic  1.375  0.020  1.375
 9EU  CAO  CBE  aromatic  1.388  0.020  1.388
 9EU  CAO  CAJ  aromatic  1.383  0.020  1.383
 9EU  CAB  CAX  single    1.483  0.020  1.483
 9EU  CBE  CBD  aromatic  1.400  0.020  1.400
 9EU  CAX  NAU  aromatic  1.303  0.020  1.303
 9EU  CAJ  NAT  aromatic  1.340  0.020  1.340
 9EU  CBD  NAU  aromatic  1.373  0.020  1.373
 9EU  CBD  CAP  aromatic  1.391  0.020  1.391
 9EU  NAT  CAP  aromatic  1.323  0.020  1.323
 9EU  CAB  H1   single    0.939  0.020  1.096
 9EU  CAB  H2   single    0.939  0.020  1.096
 9EU  CAB  H3   single    0.939  0.020  1.096
 9EU  CAP  H4   single    0.929  0.020  1.085
 9EU  CAJ  H5   single    0.929  0.020  1.085
 9EU  CAO  H6   single    0.929  0.020  1.085
 9EU  CAS  H7   single    0.939  0.020  1.096
 9EU  CAS  H8   single    0.939  0.020  1.096
 9EU  CAQ  H9   single    0.929  0.020  1.085
 9EU  CAM  H10  single    0.929  0.020  1.085
 9EU  CAL  H11  single    0.929  0.020  1.085
 9EU  CAR  H12  single    0.929  0.020  1.085
 9EU  CAA  H13  single    0.913  0.020  1.066
 9EU  CAK  H14  single    0.929  0.020  1.085
 9EU  CAI  H15  single    0.929  0.020  1.085
 9EU  CAN  H16  single    0.929  0.020  1.085
 9EU  CAC  H17  single    0.939  0.020  1.096
 9EU  CAC  H18  single    0.939  0.020  1.096
 9EU  CAC  H19  single    0.939  0.020  1.096
 9EU  CAD  H20  single    0.939  0.020  1.096
 9EU  CAD  H21  single    0.939  0.020  1.096
 9EU  CAD  H22  single    0.939  0.020  1.096

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
 9EU  H3   CAB  H2   108.08  3.000
 9EU  H3   CAB  H1   108.44  3.000
 9EU  H2   CAB  H1   107.53  3.000
 9EU  H3   CAB  CAX  109.27  3.000
 9EU  H2   CAB  CAX  111.23  3.000
 9EU  H1   CAB  CAX  112.16  3.000
 9EU  NBJ  CAX  NAU  112.71  3.000
 9EU  NAU  CAX  CAB  124.77  3.000
 9EU  NBJ  CAX  CAB  122.51  3.000
 9EU  CBD  NAU  CAX  105.24  3.000
 9EU  CBE  CBD  CAP  118.51  3.000
 9EU  CAP  CBD  NAU  131.29  3.000
 9EU  CBE  CBD  NAU  110.20  3.000
 9EU  H4   CAP  NAT  117.72  3.000
 9EU  H4   CAP  CBD  120.99  3.000
 9EU  NAT  CAP  CBD  121.29  3.000
 9EU  CAJ  NAT  CAP  119.14  3.000
 9EU  H5   CAJ  CAO  119.20  3.000
 9EU  H5   CAJ  NAT  115.90  3.000
 9EU  CAO  CAJ  NAT  124.90  3.000
 9EU  H6   CAO  CBE  123.65  3.000
 9EU  H6   CAO  CAJ  121.04  3.000
 9EU  CBE  CAO  CAJ  115.31  3.000
 9EU  NBJ  CBE  CAO  134.09  3.000
 9EU  CAO  CBE  CBD  120.85  3.000
 9EU  NBJ  CBE  CBD  105.07  3.000
 9EU  CAS  NBJ  CBE  126.63  3.000
 9EU  CBE  NBJ  CAX  106.78  3.000
 9EU  CAS  NBJ  CAX  126.59  3.000
 9EU  H8   CAS  H7   106.25  3.000
 9EU  H8   CAS  CBB  111.10  3.000
 9EU  H7   CAS  CBB  109.50  3.000
 9EU  H8   CAS  NBJ  107.79  3.000
 9EU  H7   CAS  NBJ  109.26  3.000
 9EU  CBB  CAS  NBJ  112.73  3.000
 9EU  CAM  CBB  CAY  117.39  3.000
 9EU  CAM  CBB  CAS  121.15  3.000
 9EU  CAY  CBB  CAS  121.46  3.000
 9EU  CAQ  CAY  FAG  118.82  3.000
 9EU  FAG  CAY  CBB  118.26  3.000
 9EU  CAQ  CAY  CBB  122.93  3.000
 9EU  H9   CAQ  CAZ  121.19  3.000
 9EU  H9   CAQ  CAY  120.17  3.000
 9EU  CAZ  CAQ  CAY  118.60  3.000
 9EU  H10  CAM  CAL  119.73  3.000
 9EU  H10  CAM  CBB  119.12  3.000
 9EU  CAL  CAM  CBB  121.14  3.000
 9EU  H11  CAL  CAZ  120.71  3.000
 9EU  H11  CAL  CAM  119.36  3.000
 9EU  CAZ  CAL  CAM  119.93  3.000
 9EU  CAV  CAZ  CAL  121.03  3.000
 9EU  CAL  CAZ  CAQ  119.94  3.000
 9EU  CAV  CAZ  CAQ  119.01  3.000
 9EU  CBC  CAV  OAE  121.11  3.000
 9EU  OAE  CAV  CAZ  120.77  3.000
 9EU  CBC  CAV  CAZ  118.04  3.000
 9EU  CBG  CBC  CAR  106.77  3.000
 9EU  CAR  CBC  CAV  121.23  3.000
 9EU  CBG  CBC  CAV  131.95  3.000
 9EU  H12  CAR  NBI  121.37  3.000
 9EU  H12  CAR  CBC  128.44  3.000
 9EU  NBI  CAR  CBC  110.17  3.000
 9EU  CBF  CBG  CBA  118.61  3.000
 9EU  CBA  CBG  CBC  134.74  3.000
 9EU  CBF  CBG  CBC  106.55  3.000
 9EU  CAK  CBA  CAH  118.82  3.000
 9EU  CAH  CBA  CBG  122.88  3.000
 9EU  CAK  CBA  CBG  118.23  3.000
 9EU  CAA  CAH  CBA  180.00  3.000
 9EU  H13  CAA  CAH  180.00  3.000
 9EU  H14  CAK  CAI  119.51  3.000
 9EU  H14  CAK  CBA  118.90  3.000
 9EU  CAI  CAK  CBA  121.59  3.000
 9EU  H15  CAI  CAN  119.46  3.000
 9EU  H15  CAI  CAK  119.26  3.000
 9EU  CAN  CAI  CAK  121.26  3.000
 9EU  H16  CAN  CBF  122.06  3.000
 9EU  H16  CAN  CAI  120.69  3.000
 9EU  CBF  CAN  CAI  117.25  3.000
 9EU  NBI  CBF  CAN  129.45  3.000
 9EU  NBI  CBF  CBG  107.59  3.000
 9EU  CAN  CBF  CBG  122.95  3.000
 9EU  CAW  NBI  CBF  125.02  3.000
 9EU  CBF  NBI  CAR  108.88  3.000
 9EU  CAW  NBI  CAR  125.65  3.000
 9EU  NBH  CAW  OAF  125.38  3.000
 9EU  NBH  CAW  NBI  115.25  3.000
 9EU  OAF  CAW  NBI  119.35  3.000
 9EU  CAD  NBH  CAC  114.89  3.000
 9EU  CAC  NBH  CAW  118.11  3.000
 9EU  CAD  NBH  CAW  125.39  3.000
 9EU  H19  CAC  H18  108.36  3.000
 9EU  H19  CAC  H17  108.93  3.000
 9EU  H18  CAC  H17  108.53  3.000
 9EU  H19  CAC  NBH  110.94  3.000
 9EU  H18  CAC  NBH  108.61  3.000
 9EU  H17  CAC  NBH  111.38  3.000
 9EU  H22  CAD  H21  107.47  3.000
 9EU  H22  CAD  H20  109.00  3.000
 9EU  H21  CAD  H20  108.39  3.000
 9EU  H22  CAD  NBH  112.00  3.000
 9EU  H21  CAD  NBH  108.67  3.000
 9EU  H20  CAD  NBH  111.17  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
 9EU  CONST_01  CAO  CBE  NBJ  CAX  180.00   0.0  0
 9EU  CONST_02  CBD  CBE  NBJ  CAX    0.00   0.0  0
 9EU  CONST_03  CBE  CBD  NAU  CAX    0.00   0.0  0
 9EU  CONST_04  CAP  CBD  NAU  CAX  180.00   0.0  0
 9EU  CONST_05  CBE  NBJ  CAX  NAU    0.00   0.0  0
 9EU  CONST_06  NBJ  CBE  CBD  NAU    0.00   0.0  0
 9EU  CONST_07  CAO  CBE  CBD  NAU  180.00   0.0  0
 9EU  CONST_08  NAT  CAP  CBD  NAU  180.00   0.0  0
 9EU  CONST_09  CAJ  CAO  CBE  CBD    0.00   0.0  0
 9EU  CONST_10  NBJ  CAX  NAU  CBD    0.00   0.0  0
 9EU  CONST_11  CAJ  NAT  CAP  CBD    0.00   0.0  0
 9EU  CONST_12  NBJ  CBE  CBD  CAP  180.00   0.0  0
 9EU  CONST_13  CAO  CBE  CBD  CAP    0.00   0.0  0
 9EU  CONST_14  CAO  CAJ  NAT  CAP    0.00   0.0  0
 9EU  CONST_15  CBE  CAO  CAJ  NAT    0.00   0.0  0
 9EU  CONST_16  CBE  CBD  CAP  NAT    0.00   0.0  0
 9EU  CONST_17  NBJ  CBE  CAO  CAJ  180.00   0.0  0
 9EU  CONST_18  CAZ  CAQ  CAY  CBB    0.00   0.0  0
 9EU  CONST_19  CAZ  CAL  CAM  CBB    0.00   0.0  0
 9EU  CONST_20  CAL  CAZ  CAQ  CAY    0.00   0.0  0
 9EU  CONST_21  CAL  CAM  CBB  CAY    0.00   0.0  0
 9EU  CONST_22  CAM  CAL  CAZ  CAQ    0.00   0.0  0
 9EU  CONST_23  CAM  CBB  CAY  CAQ    0.00   0.0  0
 9EU  CONST_24  CAN  CBF  CBG  CBC  180.00   0.0  0
 9EU  CONST_25  NBI  CBF  CBG  CBC    0.00   0.0  0
 9EU  CONST_26  CAK  CBA  CBG  CBC  180.00   0.0  0
 9EU  CONST_27  CBF  NBI  CAR  CBC    0.00   0.0  0
 9EU  CONST_28  CAN  CBF  NBI  CAR  180.00   0.0  0
 9EU  CONST_29  CBG  CBF  NBI  CAR    0.00   0.0  0
 9EU  CONST_30  CBF  CBG  CBC  CAR    0.00   0.0  0
 9EU  CONST_31  CBA  CBG  CBC  CAR  180.00   0.0  0
 9EU  CONST_32  CAI  CAN  CBF  CBG    0.00   0.0  0
 9EU  CONST_33  CAI  CAK  CBA  CBG    0.00   0.0  0
 9EU  CONST_34  NBI  CAR  CBC  CBG    0.00   0.0  0
 9EU  CONST_35  CAN  CAI  CAK  CBA    0.00   0.0  0
 9EU  CONST_36  CAN  CBF  CBG  CBA    0.00   0.0  0
 9EU  CONST_37  NBI  CBF  CBG  CBA  180.00   0.0  0
 9EU  CONST_38  CBF  CAN  CAI  CAK    0.00   0.0  0
 9EU  CONST_39  CBF  CBG  CBA  CAK    0.00   0.0  0
 9EU  CONST_40  NBI  CBF  CAN  CAI  180.00   0.0  0
 9EU  CONST_41  CBE  NBJ  CAX  CAB  180.00   0.0  0
 9EU  CONST_42  CBD  NAU  CAX  CAB  180.00   0.0  0
 9EU  CONST_43  CAS  NBJ  CAX  NAU  180.00   0.0  0
 9EU  CONST_44  CAS  NBJ  CBE  CBD  180.00   0.0  0
 9EU  CONST_45  CAS  NBJ  CBE  CAO    0.00   0.0  0
 9EU  CONST_46  CAQ  CAY  CBB  CAS  180.00   0.0  0
 9EU  CONST_47  CAL  CAM  CBB  CAS  180.00   0.0  0
 9EU  CONST_48  CAV  CAZ  CAQ  CAY  180.00   0.0  0
 9EU  CONST_49  CAZ  CAQ  CAY  FAG  180.00   0.0  0
 9EU  CONST_50  CAM  CBB  CAY  FAG  180.00   0.0  0
 9EU  CONST_51  CAV  CAZ  CAL  CAM  180.00   0.0  0
 9EU  CONST_52  CBF  CBG  CBC  CAV  180.00   0.0  0
 9EU  CONST_53  CBA  CBG  CBC  CAV    0.00   0.0  0
 9EU  CONST_54  NBI  CAR  CBC  CAV  180.00   0.0  0
 9EU  CONST_55  CAH  CBA  CBG  CBC    0.00   0.0  0
 9EU  CONST_56  CAW  NBI  CAR  CBC  180.00   0.0  0
 9EU  CONST_57  CAW  NBI  CBF  CBG  180.00   0.0  0
 9EU  CONST_58  CAI  CAK  CBA  CAH  180.00   0.0  0
 9EU  CONST_59  CBF  CBG  CBA  CAH  180.00   0.0  0
 9EU  CONST_60  CAW  NBI  CBF  CAN    0.00   0.0  0
 9EU  CONST_61  H4   CAP  CBD  NAU    0.00   0.0  0
 9EU  CONST_62  H6   CAO  CBE  CBD  180.00   0.0  0
 9EU  CONST_63  H5   CAJ  NAT  CAP  180.00   0.0  0
 9EU  CONST_64  H9   CAQ  CAY  CBB  180.00   0.0  0
 9EU  CONST_65  H11  CAL  CAM  CBB  180.00   0.0  0
 9EU  CONST_66  H10  CAM  CBB  CAY  180.00   0.0  0
 9EU  CONST_67  H16  CAN  CBF  CBG  180.00   0.0  0
 9EU  CONST_68  H14  CAK  CBA  CBG  180.00   0.0  0
 9EU  CONST_69  H12  CAR  CBC  CBG  180.00   0.0  0
 9EU  CONST_70  H15  CAI  CAK  CBA  180.00   0.0  0
 9EU  CONST_76  CAC  NBH  CAW  NBI  180.00   0.0  0
 9EU  CONST_78  CAC  NBH  CAW  OAF    0.00   0.0  0
 9EU  Var_01    CBB  CAS  NBJ  CAX  -70.13  30.0  1
 9EU  Var_02    CAY  CBB  CAS  NBJ  -64.01  30.0  2
 9EU  Var_03    CBC  CAV  CAZ  CAQ  154.03  30.0  2
 9EU  Var_04    CBG  CBC  CAV  CAZ  -43.33  30.0  2
 9EU  Var_05    H1   CAB  CAX  NAU  135.24  30.0  2
 9EU  Var_06    H20  CAD  NBH  CAW  118.13  30.0  3
 9EU  Var_07    H17  CAC  NBH  CAW   88.29  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
 9EU  plan-1  CAS  0.020
 9EU  plan-1  CBB  0.020
 9EU  plan-1  CAY  0.020
 9EU  plan-1  FAG  0.020
 9EU  plan-1  CAQ  0.020
 9EU  plan-1  CAM  0.020
 9EU  plan-1  CAL  0.020
 9EU  plan-1  CAZ  0.020
 9EU  plan-1  CAV  0.020
 9EU  plan-1  H9   0.020
 9EU  plan-1  H10  0.020
 9EU  plan-1  H11  0.020
 9EU  plan-2  CAB  0.020
 9EU  plan-2  CAX  0.020
 9EU  plan-2  NAU  0.020
 9EU  plan-2  CBD  0.020
 9EU  plan-2  CAP  0.020
 9EU  plan-2  NAT  0.020
 9EU  plan-2  CAJ  0.020
 9EU  plan-2  CAO  0.020
 9EU  plan-2  CBE  0.020
 9EU  plan-2  NBJ  0.020
 9EU  plan-2  CAS  0.020
 9EU  plan-2  H4   0.020
 9EU  plan-2  H5   0.020
 9EU  plan-2  H6   0.020
 9EU  plan-3  CAV  0.020
 9EU  plan-3  CBC  0.020
 9EU  plan-3  CAR  0.020
 9EU  plan-3  CBG  0.020
 9EU  plan-3  CBA  0.020
 9EU  plan-3  CAH  0.020
 9EU  plan-3  CAA  0.020
 9EU  plan-3  CAK  0.020
 9EU  plan-3  CAI  0.020
 9EU  plan-3  CAN  0.020
 9EU  plan-3  CBF  0.020
 9EU  plan-3  NBI  0.020
 9EU  plan-3  CAW  0.020
 9EU  plan-3  OAF  0.020
 9EU  plan-3  NBH  0.020
 9EU  plan-3  CAC  0.020
 9EU  plan-3  CAD  0.020
 9EU  plan-3  H12  0.020
 9EU  plan-3  H14  0.020
 9EU  plan-3  H15  0.020
 9EU  plan-3  H16  0.020
 9EU  plan-4  CAZ  0.020
 9EU  plan-4  CAV  0.020
 9EU  plan-4  OAE  0.020
 9EU  plan-4  CBC  0.020

