# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:24:28 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45
#
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
 0F2  0F2  3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol  ligand  62  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0F2
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
 0F2  CAN  C  CH2   0  -0.303  -4.2674   4.0090   1.3449
 0F2  CAO  C  CH2   0  -0.189  -4.1414   5.0963   0.2959
 0F2  OAP  O  O2    0  -0.485  -4.9403   4.8226  -0.8337
 0F2  CAQ  C  CH2   0  -0.185  -4.5990   3.5739  -1.3932
 0F2  CAR  C  CH2   0  -0.310  -4.7294   2.4487  -0.3841
 0F2  NAM  N  NT    0  -0.415  -3.9071   2.7213   0.7800
 0F2  CAL  C  CH2   0  -0.292  -3.9751   1.6774   1.7805
 0F2  CAK  C  CH2   0  -0.216  -3.3878   0.3561   1.3360
 0F2  OAJ  O  O2    0  -0.456  -2.0246   0.5559   1.0145
 0F2  CAD  C  CR6   0   0.333  -1.2916  -0.4970   0.6125
 0F2  CAA  C  CR16  0  -0.482  -1.7540  -1.7919   0.4770
 0F2  CAB  C  CR6   0   0.116  -0.9117  -2.8403   0.0361
 0F2  CAS  C  CT    0   0.186  -1.4989  -4.2435  -0.0990
 0F2  CBB  C  CH2   0  -0.448  -2.0450  -4.6966   1.2704
 0F2  CBD  C  CH3   0  -0.669  -2.5513  -6.1329   1.3210
 0F2  CBC  C  CH2   0  -0.426  -2.6013  -4.2483  -1.1669
 0F2  CBE  C  CH3   0  -0.663  -2.1533  -3.7674  -2.5398
 0F2  OBF  O  OH1   0  -0.672  -0.5208  -5.1600  -0.5470
 0F2  CAC  C  CR16  0  -0.435   0.4100  -2.5908  -0.2685
 0F2  CAF  C  CR56  0   0.389   0.8720  -1.2802  -0.1158
 0F2  NAG  N  NR15  0  -0.767   2.1152  -0.7627  -0.3330
 0F2  CAE  C  CR56  0  -0.055   0.0539  -0.2226   0.3098
 0F2  CAI  C  CR15  0  -0.411   0.8518   0.9559   0.3320
 0F2  CAH  C  CR5   0   0.330   2.1080   0.5859  -0.0724
 0F2  CAT  C  CR5   0   0.162   3.3066   1.3845  -0.2132
 0F2  CAW  C  CR55  0  -0.346   4.6534   0.9702  -0.2914
 0F2  S1   S  S2    0   0.188   5.6841  -0.4097  -0.2689
 0F2  CAZ  C  CR15  0  -0.458   7.0811   0.6118  -0.4198
 0F2  CAY  C  CR15  0  -0.187   6.8002   1.9383  -0.4749
 0F2  CAX  C  CR55  0   0.404   5.3928   2.1364  -0.3965
 0F2  NAV  N  NR15  0  -0.517   4.5025   3.1457  -0.3750
 0F2  NAU  N  N     0  -0.276   3.2509   2.7076  -0.2706
 0F2  H1   H  HCH2  0   0.241  -3.5966   4.2430   2.1756
 0F2  H2   H  HCH2  0   0.196  -5.2946   4.0060   1.7501
 0F2  H3   H  HCH2  0   0.236  -4.4698   6.0526   0.7055
 0F2  H4   H  HCH2  0   0.200  -3.0865   5.1990   0.0036
 0F2  H5   H  HCH2  0   0.236  -5.2695   3.3976  -2.2356
 0F2  H6   H  HCH2  0   0.200  -3.5696   3.5951  -1.7785
 0F2  H7   H  HCH2  0   0.197  -5.7908   2.3141  -0.1101
 0F2  H8   H  HCH2  0   0.244  -4.4049   1.5250  -0.8671
 0F2  H10  H  HCH2  0   0.243  -3.4358   2.0186   2.6685
 0F2  H11  H  HCH2  0   0.206  -5.0108   1.4761   2.1036
 0F2  H12  H  HCH2  0   0.239  -3.4935  -0.3631   2.1558
 0F2  H13  H  HCH2  0   0.228  -3.9297  -0.0545   0.4770
 0F2  H14  H  HCR6  0   0.264  -2.7860  -2.0184   0.7074
 0F2  H15  H  HCH2  0   0.230  -1.2507  -4.5685   2.0140
 0F2  H16  H  HCH2  0   0.228  -2.8477  -4.0236   1.5796
 0F2  H17  H  HCH3  0   0.221  -1.7659  -6.8505   1.0842
 0F2  H18  H  HCH3  0   0.232  -2.9146  -6.3641   2.3227
 0F2  H19  H  HCH3  0   0.225  -3.3760  -6.3038   0.6290
 0F2  H20  H  HCH2  0   0.233  -3.0008  -5.2621  -1.2528
 0F2  H21  H  HCH2  0   0.222  -3.4308  -3.6303  -0.8150
 0F2  H22  H  HCH3  0   0.222  -1.3308  -4.3678  -2.9277
 0F2  H23  H  HCH3  0   0.227  -2.9763  -3.8370  -3.2514
 0F2  H24  H  HCH3  0   0.223  -1.8249  -2.7283  -2.5147
 0F2  H25  H  HOH1  0   0.446   0.1263  -5.2926   0.1547
 0F2  H26  H  HCR6  0   0.244   1.0714  -3.3672  -0.6278
 0F2  H27  H  HNR5  0   0.406   2.8829  -1.2819  -0.7268
 0F2  H28  H  HCR5  0   0.249   0.5515   1.9485   0.6256
 0F2  H29  H  HCR5  0   0.308   8.0581   0.1539  -0.4565
 0F2  H30  H  HCR5  0   0.286   7.5457   2.7137  -0.5630
 0F2  H31  H  HNR5  0   0.424   4.6818   4.1350  -0.4362

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
 0F2  CAZ  CAY  aromatic  1.357  0.020  1.357
 0F2  CAZ  S1   aromatic  1.737  0.020  1.737
 0F2  CAY  CAX  aromatic  1.423  0.020  1.423
 0F2  CAX  NAV  aromatic  1.346  0.020  1.346
 0F2  CAX  CAW  aromatic  1.385  0.020  1.385
 0F2  S1   CAW  aromatic  1.723  0.020  1.723
 0F2  NAV  NAU  aromatic  1.330  0.020  1.330
 0F2  CAW  CAT  aromatic  1.411  0.020  1.411
 0F2  OAP  CAQ  single    1.410  0.020  1.410
 0F2  OAP  CAO  single    1.410  0.020  1.410
 0F2  CAQ  CAR  single    1.517  0.020  1.517
 0F2  NAU  CAT  aromatic  1.326  0.020  1.326
 0F2  CAT  CAH  single    1.447  0.020  1.447
 0F2  CAO  CAN  single    1.516  0.020  1.516
 0F2  CAR  NAM  single    1.451  0.020  1.451
 0F2  CAH  CAI  aromatic  1.371  0.020  1.371
 0F2  CAH  NAG  aromatic  1.374  0.020  1.374
 0F2  CAI  CAE  aromatic  1.423  0.020  1.423
 0F2  CAN  NAM  single    1.452  0.020  1.452
 0F2  NAM  CAL  single    1.448  0.020  1.448
 0F2  NAG  CAF  aromatic  1.364  0.020  1.364
 0F2  CAE  CAF  aromatic  1.403  0.020  1.403
 0F2  CAE  CAD  aromatic  1.406  0.020  1.406
 0F2  CAL  CAK  single    1.513  0.020  1.513
 0F2  OAJ  CAK  single    1.415  0.020  1.415
 0F2  OAJ  CAD  single    1.344  0.020  1.344
 0F2  CAF  CAC  aromatic  1.398  0.020  1.398
 0F2  CAD  CAA  aromatic  1.382  0.020  1.382
 0F2  CAC  CAB  aromatic  1.379  0.020  1.379
 0F2  CAA  CAB  aromatic  1.415  0.020  1.415
 0F2  CAB  CAS  single    1.527  0.020  1.527
 0F2  CBE  CBC  single    1.522  0.020  1.522
 0F2  CAS  CBC  single    1.535  0.020  1.535
 0F2  CAS  OBF  single    1.413  0.020  1.413
 0F2  CAS  CBB  single    1.542  0.020  1.542
 0F2  CBB  CBD  single    1.524  0.020  1.524
 0F2  CAN  H1   single    0.970  0.020  1.090
 0F2  CAN  H2   single    0.970  0.020  1.090
 0F2  CAO  H3   single    0.970  0.020  1.090
 0F2  CAO  H4   single    0.970  0.020  1.090
 0F2  CAQ  H5   single    0.970  0.020  1.090
 0F2  CAQ  H6   single    0.970  0.020  1.090
 0F2  CAR  H7   single    0.970  0.020  1.090
 0F2  CAR  H8   single    0.970  0.020  1.090
 0F2  CAL  H10  single    0.970  0.020  1.090
 0F2  CAL  H11  single    0.970  0.020  1.090
 0F2  CAK  H12  single    0.970  0.020  1.090
 0F2  CAK  H13  single    0.970  0.020  1.090
 0F2  CAA  H14  single    0.930  0.020  1.080
 0F2  CBB  H15  single    0.970  0.020  1.090
 0F2  CBB  H16  single    0.970  0.020  1.090
 0F2  CBD  H17  single    0.970  0.020  1.090
 0F2  CBD  H18  single    0.970  0.020  1.090
 0F2  CBD  H19  single    0.970  0.020  1.090
 0F2  CBC  H20  single    0.970  0.020  1.090
 0F2  CBC  H21  single    0.970  0.020  1.090
 0F2  CBE  H22  single    0.970  0.020  1.090
 0F2  CBE  H23  single    0.970  0.020  1.090
 0F2  CBE  H24  single    0.970  0.020  1.090
 0F2  OBF  H25  single    0.850  0.020  0.980
 0F2  CAC  H26  single    0.930  0.020  1.080
 0F2  NAG  H27  single    0.860  0.020  1.020
 0F2  CAI  H28  single    0.930  0.020  1.080
 0F2  CAZ  H29  single    0.930  0.020  1.080
 0F2  CAY  H30  single    0.930  0.020  1.080
 0F2  NAV  H31  single    0.860  0.020  1.020

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
 0F2  H2   CAN  H1   107.01  3.000
 0F2  H2   CAN  NAM  111.80  3.000
 0F2  H1   CAN  NAM  109.47  3.000
 0F2  H2   CAN  CAO  109.46  3.000
 0F2  H1   CAN  CAO  108.74  3.000
 0F2  NAM  CAN  CAO  110.27  3.000
 0F2  H4   CAO  H3   107.87  3.000
 0F2  H4   CAO  OAP  110.41  3.000
 0F2  H3   CAO  OAP  107.48  3.000
 0F2  H4   CAO  CAN  109.31  3.000
 0F2  H3   CAO  CAN  110.11  3.000
 0F2  OAP  CAO  CAN  111.59  3.000
 0F2  CAQ  OAP  CAO  110.64  3.000
 0F2  H6   CAQ  H5   107.94  3.000
 0F2  H6   CAQ  CAR  109.14  3.000
 0F2  H5   CAQ  CAR  109.94  3.000
 0F2  H6   CAQ  OAP  110.40  3.000
 0F2  H5   CAQ  OAP  107.50  3.000
 0F2  CAR  CAQ  OAP  111.84  3.000
 0F2  H8   CAR  H7   107.00  3.000
 0F2  H8   CAR  NAM  110.20  3.000
 0F2  H7   CAR  NAM  111.62  3.000
 0F2  H8   CAR  CAQ  107.93  3.000
 0F2  H7   CAR  CAQ  109.76  3.000
 0F2  NAM  CAR  CAQ  110.22  3.000
 0F2  CAL  NAM  CAR  113.10  3.000
 0F2  CAL  NAM  CAN  111.05  3.000
 0F2  CAR  NAM  CAN  109.76  3.000
 0F2  H11  CAL  H10  106.38  3.000
 0F2  H11  CAL  CAK  106.93  3.000
 0F2  H10  CAL  CAK  108.65  3.000
 0F2  H11  CAL  NAM  112.21  3.000
 0F2  H10  CAL  NAM  108.24  3.000
 0F2  CAK  CAL  NAM  114.12  3.000
 0F2  H13  CAK  H12  107.03  3.000
 0F2  H13  CAK  OAJ  110.57  3.000
 0F2  H12  CAK  OAJ  110.84  3.000
 0F2  H13  CAK  CAL  111.45  3.000
 0F2  H12  CAK  CAL  108.43  3.000
 0F2  OAJ  CAK  CAL  108.52  3.000
 0F2  CAD  OAJ  CAK  118.86  3.000
 0F2  CAE  CAD  CAA  118.82  3.000
 0F2  CAA  CAD  OAJ  125.51  3.000
 0F2  CAE  CAD  OAJ  115.67  3.000
 0F2  H14  CAA  CAB  118.64  3.000
 0F2  H14  CAA  CAD  119.65  3.000
 0F2  CAB  CAA  CAD  121.71  3.000
 0F2  CAC  CAB  CAS  121.01  3.000
 0F2  CAS  CAB  CAA  118.64  3.000
 0F2  CAC  CAB  CAA  120.34  3.000
 0F2  OBF  CAS  CBC  105.93  3.000
 0F2  OBF  CAS  CBB  109.64  3.000
 0F2  CBC  CAS  CBB  111.25  3.000
 0F2  CBB  CAS  CAB  109.12  3.000
 0F2  OBF  CAS  CAB  110.97  3.000
 0F2  CBC  CAS  CAB  109.91  3.000
 0F2  H16  CBB  H15  105.59  3.000
 0F2  H16  CBB  CBD  109.10  3.000
 0F2  H15  CBB  CBD  109.18  3.000
 0F2  H16  CBB  CAS  109.31  3.000
 0F2  H15  CBB  CAS  108.15  3.000
 0F2  CBD  CBB  CAS  115.09  3.000
 0F2  H19  CBD  H18  107.33  3.000
 0F2  H19  CBD  H17  107.70  3.000
 0F2  H18  CBD  H17  107.46  3.000
 0F2  H19  CBD  CBB  112.21  3.000
 0F2  H18  CBD  CBB  109.94  3.000
 0F2  H17  CBD  CBB  111.96  3.000
 0F2  H21  CBC  H20  105.81  3.000
 0F2  H21  CBC  CBE  109.59  3.000
 0F2  H20  CBC  CBE  109.25  3.000
 0F2  H21  CBC  CAS  108.63  3.000
 0F2  H20  CBC  CAS  108.67  3.000
 0F2  CBE  CBC  CAS  114.53  3.000
 0F2  H24  CBE  H23  107.65  3.000
 0F2  H24  CBE  H22  107.82  3.000
 0F2  H23  CBE  H22  107.59  3.000
 0F2  H24  CBE  CBC  111.66  3.000
 0F2  H23  CBE  CBC  110.26  3.000
 0F2  H22  CBE  CBC  111.67  3.000
 0F2  H25  OBF  CAS  108.85  3.000
 0F2  H26  CAC  CAF  120.48  3.000
 0F2  H26  CAC  CAB  121.98  3.000
 0F2  CAF  CAC  CAB  117.53  3.000
 0F2  CAE  CAF  NAG  107.08  3.000
 0F2  CAE  CAF  CAC  123.17  3.000
 0F2  NAG  CAF  CAC  129.75  3.000
 0F2  H27  NAG  CAH  125.76  3.000
 0F2  H27  NAG  CAF  124.16  3.000
 0F2  CAH  NAG  CAF  109.73  3.000
 0F2  CAI  CAE  CAF  107.58  3.000
 0F2  CAF  CAE  CAD  118.43  3.000
 0F2  CAI  CAE  CAD  133.99  3.000
 0F2  H28  CAI  CAH  125.76  3.000
 0F2  H28  CAI  CAE  127.63  3.000
 0F2  CAH  CAI  CAE  106.60  3.000
 0F2  CAT  CAH  CAI  129.71  3.000
 0F2  CAI  CAH  NAG  109.02  3.000
 0F2  CAT  CAH  NAG  121.27  3.000
 0F2  NAU  CAT  CAW  109.31  3.000
 0F2  NAU  CAT  CAH  121.35  3.000
 0F2  CAW  CAT  CAH  129.33  3.000
 0F2  CAX  CAW  S1   110.86  3.000
 0F2  S1   CAW  CAT  143.66  3.000
 0F2  CAX  CAW  CAT  105.46  3.000
 0F2  CAZ  S1   CAW   90.51  3.000
 0F2  H29  CAZ  CAY  126.91  3.000
 0F2  H29  CAZ  S1   118.77  3.000
 0F2  CAY  CAZ  S1   114.32  3.000
 0F2  H30  CAY  CAX  125.98  3.000
 0F2  H30  CAY  CAZ  124.24  3.000
 0F2  CAX  CAY  CAZ  109.78  3.000
 0F2  NAV  CAX  CAY  139.39  3.000
 0F2  NAV  CAX  CAW  106.09  3.000
 0F2  CAY  CAX  CAW  114.51  3.000
 0F2  H31  NAV  NAU  119.72  3.000
 0F2  H31  NAV  CAX  128.15  3.000
 0F2  NAU  NAV  CAX  112.12  3.000
 0F2  NAV  NAU  CAT  107.02  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
 0F2  CONST_01  CAH  CAI  CAE  CAD   180.00   0.0  0
 0F2  CONST_02  NAG  CAF  CAE  CAD   180.00   0.0  0
 0F2  CONST_03  CAC  CAF  CAE  CAD     0.00   0.0  0
 0F2  CONST_04  CAC  CAB  CAA  CAD     0.00   0.0  0
 0F2  CONST_05  CAI  CAE  CAD  CAA   180.00   0.0  0
 0F2  CONST_06  CAF  CAE  CAD  CAA     0.00   0.0  0
 0F2  CONST_07  CAF  CAC  CAB  CAA     0.00   0.0  0
 0F2  CONST_08  NAG  CAF  CAC  CAB   180.00   0.0  0
 0F2  CONST_09  CAE  CAF  CAC  CAB     0.00   0.0  0
 0F2  CONST_10  CAE  CAD  CAA  CAB     0.00   0.0  0
 0F2  CONST_11  CAH  NAG  CAF  CAC   180.00   0.0  0
 0F2  CONST_12  CAI  CAE  CAF  CAC   180.00   0.0  0
 0F2  CONST_13  CAT  CAH  NAG  CAF   180.00   0.0  0
 0F2  CONST_14  CAI  CAH  NAG  CAF     0.00   0.0  0
 0F2  CONST_15  CAH  CAI  CAE  CAF     0.00   0.0  0
 0F2  CONST_18  CAE  CAI  CAH  NAG     0.00   0.0  0
 0F2  CONST_19  CAI  CAE  CAF  NAG     0.00   0.0  0
 0F2  CONST_20  CAT  CAH  CAI  CAE   180.00   0.0  0
 0F2  CONST_21  CAH  NAG  CAF  CAE     0.00   0.0  0
 0F2  CONST_24  CAX  CAW  CAT  CAH   180.00   0.0  0
 0F2  CONST_25  S1   CAW  CAT  CAH     0.00   0.0  0
 0F2  CONST_26  NAV  NAU  CAT  CAH   180.00   0.0  0
 0F2  CONST_27  CAY  CAX  CAW  CAT   180.00   0.0  0
 0F2  CONST_28  NAV  CAX  CAW  CAT     0.00   0.0  0
 0F2  CONST_29  CAZ  S1   CAW  CAT   180.00   0.0  0
 0F2  CONST_30  CAX  NAV  NAU  CAT     0.00   0.0  0
 0F2  CONST_31  CAZ  CAY  CAX  CAW     0.00   0.0  0
 0F2  CONST_32  NAU  NAV  CAX  CAW     0.00   0.0  0
 0F2  CONST_33  CAY  CAZ  S1   CAW     0.00   0.0  0
 0F2  CONST_34  NAV  NAU  CAT  CAW     0.00   0.0  0
 0F2  CONST_35  CAX  CAY  CAZ  S1      0.00   0.0  0
 0F2  CONST_36  CAY  CAX  CAW  S1      0.00   0.0  0
 0F2  CONST_37  NAV  CAX  CAW  S1    180.00   0.0  0
 0F2  CONST_38  NAU  CAT  CAW  S1    180.00   0.0  0
 0F2  CONST_39  NAV  CAX  CAY  CAZ   180.00   0.0  0
 0F2  CONST_40  CAX  CAW  S1   CAZ     0.00   0.0  0
 0F2  CONST_41  NAU  NAV  CAX  CAY   180.00   0.0  0
 0F2  CONST_42  NAU  CAT  CAW  CAX     0.00   0.0  0
 0F2  CONST_43  CAI  CAE  CAD  OAJ     0.00   0.0  0
 0F2  CONST_44  CAF  CAE  CAD  OAJ   180.00   0.0  0
 0F2  CONST_45  CAB  CAA  CAD  OAJ   180.00   0.0  0
 0F2  CONST_46  CAS  CAB  CAA  CAD   180.00   0.0  0
 0F2  CONST_47  CAF  CAC  CAB  CAS   180.00   0.0  0
 0F2  CONST_48  H28  CAI  CAE  CAD     0.00   0.0  0
 0F2  CONST_49  H26  CAC  CAB  CAA   180.00   0.0  0
 0F2  CONST_50  H27  NAG  CAF  CAC     0.00   0.0  0
 0F2  CONST_51  H14  CAA  CAB  CAC   180.00   0.0  0
 0F2  CONST_52  H31  NAV  NAU  CAT   180.00   0.0  0
 0F2  CONST_53  H30  CAY  CAX  CAW   180.00   0.0  0
 0F2  CONST_54  H29  CAZ  S1   CAW   180.00   0.0  0
 0F2  Var_01    CAQ  CAR  NAM  CAN    55.94  30.0  1
 0F2  Var_02    CAR  CAQ  OAP  CAO    57.14  30.0  1
 0F2  Var_03    CAR  NAM  CAN  CAO   -56.26  30.0  1
 0F2  Var_04    NAM  CAR  CAQ  OAP   -56.87  30.0  1
 0F2  Var_05    NAM  CAN  CAO  OAP    57.35  30.0  1
 0F2  Var_06    H3   CAO  OAP  CAQ  -178.11  30.0  1
 0F2  Var_07    CAK  CAL  NAM  CAN  -169.98  30.0  3
 0F2  Var_08    CAE  CAD  OAJ  CAK   179.97  30.0  2
 0F2  Var_09    CBC  CAS  CAB  CAA    63.22  30.0  2
 0F2  Var_10    OAJ  CAK  CAL  NAM    59.91  30.0  3
 0F2  Var_11    CBE  CBC  CAS  CAB    57.06  30.0  3
 0F2  Var_12    CBD  CBB  CAS  CAB  -174.72  30.0  3
 0F2  Var_13    H22  CBE  CBC  CAS    58.17  30.0  3
 0F2  Var_14    H17  CBD  CBB  CAS    60.53  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
 0F2  plan-1  OAJ  0.020
 0F2  plan-1  CAD  0.020
 0F2  plan-1  CAA  0.020
 0F2  plan-1  CAB  0.020
 0F2  plan-1  CAS  0.020
 0F2  plan-1  CAC  0.020
 0F2  plan-1  CAF  0.020
 0F2  plan-1  NAG  0.020
 0F2  plan-1  CAE  0.020
 0F2  plan-1  CAI  0.020
 0F2  plan-1  CAH  0.020
 0F2  plan-1  CAT  0.020
 0F2  plan-1  H14  0.020
 0F2  plan-1  H26  0.020
 0F2  plan-1  H27  0.020
 0F2  plan-1  H28  0.020
 0F2  plan-2  CAH  0.020
 0F2  plan-2  CAT  0.020
 0F2  plan-2  CAW  0.020
 0F2  plan-2  S1   0.020
 0F2  plan-2  CAZ  0.020
 0F2  plan-2  CAY  0.020
 0F2  plan-2  CAX  0.020
 0F2  plan-2  NAV  0.020
 0F2  plan-2  NAU  0.020
 0F2  plan-2  H29  0.020
 0F2  plan-2  H30  0.020
 0F2  plan-2  H31  0.020

