# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 16:56:49 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1
#
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
 66L  66L  N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide  ligand  72  43  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_66L
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
 66L  CAS  C  CH2   0  -0.303  -11.0984   1.3115   0.0621
 66L  CAP  C  CH2   0  -0.189  -11.8903   0.3299  -0.7789
 66L  OBB  O  O2    0  -0.484  -12.0682  -0.8988  -0.1097
 66L  CAQ  C  CH2   0  -0.186  -10.8221  -1.4608   0.2361
 66L  CAT  C  CH2   0  -0.311   -9.9988  -0.5216   1.0965
 66L  NBP  N  NT    0  -0.419   -9.8088   0.7456   0.4144
 66L  CAU  C  CH2   0  -0.302   -9.0149   1.6847   1.1780
 66L  CAR  C  CH2   0  -0.194   -7.5600   1.2949   1.3104
 66L  OBC  O  O2    0  -0.469   -7.0039   1.2427  -0.0005
 66L  CBK  C  CR6   0   0.550   -5.7297   0.8904  -0.1516
 66L  CAO  C  CR16  0  -0.455   -5.2235   0.8373  -1.4353
 66L  NAX  N  N     0  -0.454   -5.0079   0.6058   0.9386
 66L  CAM  C  CR16  0  -0.070   -3.7550   0.2526   0.7903
 66L  CBO  C  CR66  0  -0.128   -3.1226   0.1565  -0.4592
 66L  CBN  C  CR66  0   0.314   -3.8872   0.4636  -1.6135
 66L  NAY  N  N     0  -0.454   -3.3704   0.4042  -2.8670
 66L  CAE  C  CR16  0  -0.068   -2.1206   0.0445  -2.9779
 66L  CAF  C  CR16  0  -0.433   -1.2620  -0.2866  -1.9104
 66L  CBM  C  CR6   0   0.459   -1.7691  -0.2267  -0.6405
 66L  OBD  O  O2    0  -0.490   -1.0852  -0.5184   0.4790
 66L  CBL  C  CR6   0   0.140    0.2446  -0.8403   0.3810
 66L  CBJ  C  CR6   0   0.532    1.1997   0.1628   0.3455
 66L  FAD  F  F     0  -0.295    0.7962   1.4351   0.3527
 66L  CAN  C  CR16  0  -0.528    2.5431  -0.1273   0.2989
 66L  CAL  C  CR16  0  -0.286    0.6616  -2.1563   0.3596
 66L  CAK  C  CR16  0  -0.321    2.0102  -2.4783   0.3126
 66L  CBI  C  CR6   0   0.417    2.9635  -1.4597   0.2815
 66L  NBA  N  NH1   0  -0.780    4.3429  -1.6669   0.2063
 66L  CBF  C  C     0   0.626    5.0348  -2.8227   0.3901
 66L  OAB  O  O     0  -0.454    4.5088  -3.8810   0.6732
 66L  CBQ  C  CT    0  -0.329    6.5275  -2.7220   0.2352
 66L  CAV  C  CH2   0  -0.450    7.2386  -4.0086  -0.0757
 66L  CAW  C  CH2   0  -0.454    7.3422  -3.4420   1.2912
 66L  CBE  C  C     0   0.486    7.1042  -1.4699  -0.3809
 66L  OAA  O  O     0  -0.427    7.3701  -1.3929  -1.5639
 66L  NAZ  N  NH1   0  -0.737    7.2523  -0.4593   0.5114
 66L  CBH  C  CR6   0   0.366    7.7493   0.8371   0.3103
 66L  CAI  C  CR16  0  -0.325    7.9902   1.5998   1.4543
 66L  CAG  C  CR16  0  -0.399    8.4686   2.8946   1.3613
 66L  CBG  C  CR6   0   0.515    8.7072   3.4251   0.1084
 66L  FAC  F  F     0  -0.316    9.1743   4.6808   0.0085
 66L  CAH  C  CR16  0  -0.402    8.4754   2.6964  -1.0391
 66L  CAJ  C  CR16  0  -0.290    7.9940   1.3975  -0.9430
 66L  H1   H  HCH2  0   0.242  -10.9462   2.2272  -0.5148
 66L  H2   H  HCH2  0   0.196  -11.6844   1.5877   0.9565
 66L  H3   H  HCH2  0   0.237  -12.8807   0.7340  -0.9940
 66L  H4   H  HCH2  0   0.200  -11.3739   0.1733  -1.7367
 66L  H5   H  HCH2  0   0.237  -11.0194  -2.3866   0.7786
 66L  H6   H  HCH2  0   0.200  -10.2526  -1.7162  -0.6690
 66L  H7   H  HCH2  0   0.197  -10.4907  -0.3850   2.0758
 66L  H8   H  HCH2  0   0.245   -9.0351  -0.9983   1.2885
 66L  H10  H  HCH2  0   0.244   -9.0729   2.6606   0.6883
 66L  H11  H  HCH2  0   0.209   -9.4070   1.8284   2.1994
 66L  H12  H  HCH2  0   0.242   -7.0465   2.0442   1.9186
 66L  H13  H  HCH2  0   0.233   -7.4390   0.3345   1.8161
 66L  H14  H  HCR6  0   0.273   -5.8381   1.0753  -2.2931
 66L  H15  H  HCR6  0   0.279   -3.2098   0.0305   1.7001
 66L  H16  H  HCR6  0   0.275   -1.7187  -0.0016  -3.9848
 66L  H17  H  HCR6  0   0.293   -0.2445  -0.5813  -2.1243
 66L  H18  H  HCR6  0   0.301    3.2577   0.6866   0.2776
 66L  H19  H  HCR6  0   0.294   -0.0770  -2.9469   0.3825
 66L  H20  H  HCR6  0   0.293    2.2958  -3.5158   0.2949
 66L  H21  H  HNH1  0   0.423    4.8774  -0.8200   0.0893
 66L  H22  H  HCH2  0   0.276    6.6262  -4.8867  -0.2266
 66L  H23  H  HCH2  0   0.277    8.1008  -3.9388  -0.7254
 66L  H24  H  HCH2  0   0.279    8.2761  -2.9805   1.5857
 66L  H25  H  HCH2  0   0.278    6.7951  -3.9132   2.0967
 66L  H26  H  HNH1  0   0.429    7.0735  -0.6993   1.4762
 66L  H27  H  HCR6  0   0.285    7.8025   1.1782   2.4341
 66L  H28  H  HCR6  0   0.286    8.6527   3.4767   2.2545
 66L  H29  H  HCR6  0   0.285    8.6654   3.1305  -2.0118
 66L  H30  H  HCR6  0   0.292    7.8160   0.8432  -1.8493

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
 66L  FAD  CBJ  single    1.335  0.020  1.335
 66L  CAU  CAR  single    1.512  0.020  1.512
 66L  CAU  NBP  single    1.448  0.020  1.448
 66L  CAT  NBP  single    1.452  0.020  1.452
 66L  CAT  CAQ  single    1.517  0.020  1.517
 66L  CBJ  CAN  aromatic  1.375  0.020  1.375
 66L  CBJ  CBL  aromatic  1.385  0.020  1.385
 66L  CAR  OBC  single    1.425  0.020  1.425
 66L  NAX  CAM  aromatic  1.310  0.020  1.310
 66L  NAX  CBK  aromatic  1.338  0.020  1.338
 66L  CAM  CBO  aromatic  1.404  0.020  1.404
 66L  OBC  CBK  single    1.331  0.020  1.331
 66L  OBD  CBM  single    1.344  0.020  1.344
 66L  OBD  CBL  single    1.372  0.020  1.372
 66L  CBK  CAO  aromatic  1.381  0.020  1.381
 66L  NBP  CAS  single    1.452  0.020  1.452
 66L  CAN  CBI  aromatic  1.397  0.020  1.397
 66L  CBO  CBM  aromatic  1.418  0.020  1.418
 66L  CBO  CBN  aromatic  1.418  0.020  1.418
 66L  CBM  CAF  aromatic  1.369  0.020  1.369
 66L  CAO  CBN  aromatic  1.399  0.020  1.399
 66L  CBN  NAY  aromatic  1.357  0.020  1.357
 66L  CAF  CAE  aromatic  1.409  0.020  1.409
 66L  OAB  CBF  double    1.215  0.020  1.215
 66L  CAQ  OBB  single    1.410  0.020  1.410
 66L  NAY  CAE  aromatic  1.305  0.020  1.305
 66L  CBL  CAL  aromatic  1.381  0.020  1.381
 66L  CAS  CAP  single    1.516  0.020  1.516
 66L  CAW  CAV  single    1.483  0.020  1.483
 66L  CAW  CBQ  single    1.516  0.020  1.516
 66L  CBF  NBA  single    1.360  0.020  1.360
 66L  CBF  CBQ  single    1.504  0.020  1.504
 66L  CBI  NBA  single    1.397  0.020  1.397
 66L  CBI  CAK  aromatic  1.396  0.020  1.396
 66L  OBB  CAP  single    1.410  0.020  1.410
 66L  CAV  CBQ  single    1.503  0.020  1.503
 66L  CAL  CAK  aromatic  1.387  0.020  1.387
 66L  CBQ  CBE  single    1.510  0.020  1.510
 66L  CBE  OAA  double    1.215  0.020  1.215
 66L  CBE  NAZ  single    1.356  0.020  1.356
 66L  NAZ  CBH  single    1.403  0.020  1.403
 66L  CBH  CAI  aromatic  1.396  0.020  1.396
 66L  CBH  CAJ  aromatic  1.394  0.020  1.394
 66L  CAI  CAG  aromatic  1.384  0.020  1.384
 66L  CAJ  CAH  aromatic  1.389  0.020  1.389
 66L  CAG  CBG  aromatic  1.381  0.020  1.381
 66L  CAH  CBG  aromatic  1.379  0.020  1.379
 66L  CBG  FAC  single    1.343  0.020  1.343
 66L  CAS  H1   single    0.970  0.020  1.090
 66L  CAS  H2   single    0.970  0.020  1.090
 66L  CAP  H3   single    0.970  0.020  1.090
 66L  CAP  H4   single    0.970  0.020  1.090
 66L  CAQ  H5   single    0.970  0.020  1.090
 66L  CAQ  H6   single    0.970  0.020  1.090
 66L  CAT  H7   single    0.970  0.020  1.090
 66L  CAT  H8   single    0.970  0.020  1.090
 66L  CAU  H10  single    0.970  0.020  1.090
 66L  CAU  H11  single    0.970  0.020  1.090
 66L  CAR  H12  single    0.970  0.020  1.090
 66L  CAR  H13  single    0.970  0.020  1.090
 66L  CAO  H14  single    0.930  0.020  1.080
 66L  CAM  H15  single    0.930  0.020  1.080
 66L  CAE  H16  single    0.930  0.020  1.080
 66L  CAF  H17  single    0.930  0.020  1.080
 66L  CAN  H18  single    0.930  0.020  1.080
 66L  CAL  H19  single    0.930  0.020  1.080
 66L  CAK  H20  single    0.930  0.020  1.080
 66L  NBA  H21  single    0.860  0.020  1.020
 66L  CAV  H22  single    0.970  0.020  1.090
 66L  CAV  H23  single    0.970  0.020  1.090
 66L  CAW  H24  single    0.970  0.020  1.090
 66L  CAW  H25  single    0.970  0.020  1.090
 66L  NAZ  H26  single    0.860  0.020  1.020
 66L  CAI  H27  single    0.930  0.020  1.080
 66L  CAG  H28  single    0.930  0.020  1.080
 66L  CAH  H29  single    0.930  0.020  1.080
 66L  CAJ  H30  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
 66L  H2   CAS  H1   106.97  3.000
 66L  H2   CAS  NBP  111.86  3.000
 66L  H1   CAS  NBP  109.33  3.000
 66L  H2   CAS  CAP  109.52  3.000
 66L  H1   CAS  CAP  108.81  3.000
 66L  NBP  CAS  CAP  110.26  3.000
 66L  H4   CAP  H3   107.90  3.000
 66L  H4   CAP  OBB  110.40  3.000
 66L  H3   CAP  OBB  107.56  3.000
 66L  H4   CAP  CAS  109.28  3.000
 66L  H3   CAP  CAS  110.10  3.000
 66L  OBB  CAP  CAS  111.52  3.000
 66L  CAQ  OBB  CAP  110.62  3.000
 66L  H6   CAQ  H5   107.82  3.000
 66L  H6   CAQ  CAT  109.25  3.000
 66L  H5   CAQ  CAT  109.97  3.000
 66L  H6   CAQ  OBB  110.39  3.000
 66L  H5   CAQ  OBB  107.47  3.000
 66L  CAT  CAQ  OBB  111.84  3.000
 66L  H8   CAT  H7   106.93  3.000
 66L  H8   CAT  NBP  110.37  3.000
 66L  H7   CAT  NBP  111.53  3.000
 66L  H8   CAT  CAQ  107.97  3.000
 66L  H7   CAT  CAQ  109.75  3.000
 66L  NBP  CAT  CAQ  110.18  3.000
 66L  CAU  NBP  CAT  112.97  3.000
 66L  CAT  NBP  CAS  109.76  3.000
 66L  CAU  NBP  CAS  111.24  3.000
 66L  H11  CAU  H10  106.23  3.000
 66L  H11  CAU  CAR  107.12  3.000
 66L  H10  CAU  CAR  108.69  3.000
 66L  H11  CAU  NBP  112.21  3.000
 66L  H10  CAU  NBP  108.28  3.000
 66L  CAR  CAU  NBP  113.99  3.000
 66L  H13  CAR  H12  107.04  3.000
 66L  H13  CAR  OBC  110.52  3.000
 66L  H12  CAR  OBC  110.71  3.000
 66L  H13  CAR  CAU  111.95  3.000
 66L  H12  CAR  CAU  108.90  3.000
 66L  OBC  CAR  CAU  107.72  3.000
 66L  CBK  OBC  CAR  119.20  3.000
 66L  NAX  CBK  CAO  123.47  3.000
 66L  CAO  CBK  OBC  117.82  3.000
 66L  NAX  CBK  OBC  118.71  3.000
 66L  H14  CAO  CBN  120.03  3.000
 66L  H14  CAO  CBK  121.36  3.000
 66L  CBN  CAO  CBK  118.61  3.000
 66L  CAM  NAX  CBK  118.75  3.000
 66L  H15  CAM  CBO  120.44  3.000
 66L  H15  CAM  NAX  116.19  3.000
 66L  CBO  CAM  NAX  123.37  3.000
 66L  CBM  CBO  CBN  117.97  3.000
 66L  CBN  CBO  CAM  117.83  3.000
 66L  CBM  CBO  CAM  124.20  3.000
 66L  NAY  CBN  CBO  122.47  3.000
 66L  NAY  CBN  CAO  119.55  3.000
 66L  CBO  CBN  CAO  117.98  3.000
 66L  CAE  NAY  CBN  117.08  3.000
 66L  H16  CAE  CAF  117.85  3.000
 66L  H16  CAE  NAY  116.44  3.000
 66L  CAF  CAE  NAY  125.71  3.000
 66L  H17  CAF  CBM  122.98  3.000
 66L  H17  CAF  CAE  119.19  3.000
 66L  CBM  CAF  CAE  117.82  3.000
 66L  OBD  CBM  CAF  125.08  3.000
 66L  CAF  CBM  CBO  118.95  3.000
 66L  OBD  CBM  CBO  115.97  3.000
 66L  CBL  OBD  CBM  119.00  3.000
 66L  CAL  CBL  CBJ  118.78  3.000
 66L  CAL  CBL  OBD  121.17  3.000
 66L  CBJ  CBL  OBD  120.01  3.000
 66L  CAN  CBJ  FAD  119.77  3.000
 66L  CAN  CBJ  CBL  121.44  3.000
 66L  FAD  CBJ  CBL  118.79  3.000
 66L  H18  CAN  CBI  121.18  3.000
 66L  H18  CAN  CBJ  119.12  3.000
 66L  CBI  CAN  CBJ  119.71  3.000
 66L  H19  CAL  CAK  119.65  3.000
 66L  H19  CAL  CBL  119.33  3.000
 66L  CAK  CAL  CBL  121.02  3.000
 66L  H20  CAK  CBI  121.47  3.000
 66L  H20  CAK  CAL  118.84  3.000
 66L  CBI  CAK  CAL  119.70  3.000
 66L  NBA  CBI  CAK  124.58  3.000
 66L  CAK  CBI  CAN  119.35  3.000
 66L  NBA  CBI  CAN  116.06  3.000
 66L  H21  NBA  CBF  117.38  3.000
 66L  H21  NBA  CBI  113.90  3.000
 66L  CBF  NBA  CBI  128.42  3.000
 66L  CBQ  CBF  OAB  120.79  3.000
 66L  CBQ  CBF  NBA  115.74  3.000
 66L  OAB  CBF  NBA  123.47  3.000
 66L  CBE  CBQ  CAW  118.22  3.000
 66L  CBE  CBQ  CAV  116.41  3.000
 66L  CAW  CBQ  CAV   58.87  3.000
 66L  CBE  CBQ  CBF  118.47  3.000
 66L  CAV  CBQ  CBF  115.70  3.000
 66L  CAW  CBQ  CBF  115.46  3.000
 66L  H23  CAV  H22  114.84  3.000
 66L  H23  CAV  CAW  118.24  3.000
 66L  H22  CAV  CAW  118.58  3.000
 66L  H23  CAV  CBQ  116.50  3.000
 66L  H22  CAV  CBQ  117.14  3.000
 66L  CAW  CAV  CBQ   61.01  3.000
 66L  H25  CAW  H24  114.80  3.000
 66L  H25  CAW  CAV  118.98  3.000
 66L  H24  CAW  CAV  118.28  3.000
 66L  H25  CAW  CBQ  116.99  3.000
 66L  H24  CAW  CBQ  116.79  3.000
 66L  CAV  CAW  CBQ   60.12  3.000
 66L  NAZ  CBE  OAA  124.71  3.000
 66L  NAZ  CBE  CBQ  113.03  3.000
 66L  OAA  CBE  CBQ  122.24  3.000
 66L  H26  NAZ  CBH  114.78  3.000
 66L  H26  NAZ  CBE  115.60  3.000
 66L  CBH  NAZ  CBE  129.27  3.000
 66L  CAJ  CBH  CAI  119.12  3.000
 66L  CAJ  CBH  NAZ  124.22  3.000
 66L  CAI  CBH  NAZ  116.65  3.000
 66L  H27  CAI  CAG  119.01  3.000
 66L  H27  CAI  CBH  119.92  3.000
 66L  CAG  CAI  CBH  121.06  3.000
 66L  H28  CAG  CBG  120.85  3.000
 66L  H28  CAG  CAI  120.46  3.000
 66L  CBG  CAG  CAI  118.69  3.000
 66L  CAH  CBG  FAC  119.37  3.000
 66L  FAC  CBG  CAG  119.10  3.000
 66L  CAH  CBG  CAG  121.53  3.000
 66L  H29  CAH  CAJ  119.90  3.000
 66L  H29  CAH  CBG  120.44  3.000
 66L  CAJ  CAH  CBG  119.67  3.000
 66L  H30  CAJ  CAH  118.71  3.000
 66L  H30  CAJ  CBH  121.36  3.000
 66L  CAH  CAJ  CBH  119.93  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
 66L  CONST_01  CBO  CAM  NAX  CBK     0.00   0.0  0
 66L  CONST_02  CBO  CBN  CAO  CBK     0.00   0.0  0
 66L  CONST_03  NAY  CBN  CAO  CBK   180.00   0.0  0
 66L  CONST_04  CAM  NAX  CBK  CAO     0.00   0.0  0
 66L  CONST_05  CAM  CBO  CBN  CAO     0.00   0.0  0
 66L  CONST_06  CBM  CBO  CBN  CAO   180.00   0.0  0
 66L  CONST_07  CAE  NAY  CBN  CAO   180.00   0.0  0
 66L  CONST_08  CBM  CBO  CAM  NAX   180.00   0.0  0
 66L  CONST_09  CBN  CBO  CAM  NAX     0.00   0.0  0
 66L  CONST_10  CBN  CAO  CBK  NAX     0.00   0.0  0
 66L  CONST_11  CAF  CBM  CBO  CAM   180.00   0.0  0
 66L  CONST_12  NAY  CBN  CBO  CAM   180.00   0.0  0
 66L  CONST_13  CAE  CAF  CBM  CBO     0.00   0.0  0
 66L  CONST_14  CAE  NAY  CBN  CBO     0.00   0.0  0
 66L  CONST_15  CAF  CBM  CBO  CBN     0.00   0.0  0
 66L  CONST_16  CAF  CAE  NAY  CBN     0.00   0.0  0
 66L  CONST_17  CBM  CBO  CBN  NAY     0.00   0.0  0
 66L  CONST_18  CBM  CAF  CAE  NAY     0.00   0.0  0
 66L  CONST_19  CBI  CAN  CBJ  CBL     0.00   0.0  0
 66L  CONST_20  CBI  CAK  CAL  CBL     0.00   0.0  0
 66L  CONST_21  CAK  CBI  CAN  CBJ     0.00   0.0  0
 66L  CONST_22  CAK  CAL  CBL  CBJ     0.00   0.0  0
 66L  CONST_23  CAL  CBL  CBJ  CAN     0.00   0.0  0
 66L  CONST_24  CAL  CAK  CBI  CAN     0.00   0.0  0
 66L  CONST_25  CBG  CAG  CAI  CBH     0.00   0.0  0
 66L  CONST_26  CBG  CAH  CAJ  CBH     0.00   0.0  0
 66L  CONST_27  CAH  CAJ  CBH  CAI     0.00   0.0  0
 66L  CONST_28  CAH  CBG  CAG  CAI     0.00   0.0  0
 66L  CONST_29  CAJ  CBH  CAI  CAG     0.00   0.0  0
 66L  CONST_30  CAJ  CAH  CBG  CAG     0.00   0.0  0
 66L  CONST_31  CAM  NAX  CBK  OBC   180.00   0.0  0
 66L  CONST_32  CBN  CAO  CBK  OBC   180.00   0.0  0
 66L  CONST_33  OBD  CBM  CBO  CAM     0.00   0.0  0
 66L  CONST_34  OBD  CBM  CBO  CBN   180.00   0.0  0
 66L  CONST_35  OBD  CBM  CAF  CAE   180.00   0.0  0
 66L  CONST_36  CAN  CBJ  CBL  OBD   180.00   0.0  0
 66L  CONST_37  CAK  CAL  CBL  OBD   180.00   0.0  0
 66L  CONST_38  NBA  CBI  CAN  CBJ   180.00   0.0  0
 66L  CONST_39  CBI  CAN  CBJ  FAD   180.00   0.0  0
 66L  CONST_40  CAL  CBL  CBJ  FAD   180.00   0.0  0
 66L  CONST_41  NBA  CBI  CAK  CAL   180.00   0.0  0
 66L  CONST_42  CAG  CAI  CBH  NAZ   180.00   0.0  0
 66L  CONST_43  CAH  CAJ  CBH  NAZ   180.00   0.0  0
 66L  CONST_44  FAC  CBG  CAG  CAI   180.00   0.0  0
 66L  CONST_45  CAJ  CAH  CBG  FAC   180.00   0.0  0
 66L  CONST_46  H15  CAM  NAX  CBK   180.00   0.0  0
 66L  CONST_47  H14  CAO  CBK  NAX   180.00   0.0  0
 66L  CONST_48  H17  CAF  CBM  CBO   180.00   0.0  0
 66L  CONST_49  H16  CAE  NAY  CBN   180.00   0.0  0
 66L  CONST_50  H18  CAN  CBJ  CBL   180.00   0.0  0
 66L  CONST_51  H20  CAK  CAL  CBL   180.00   0.0  0
 66L  CONST_52  H19  CAL  CBL  CBJ   180.00   0.0  0
 66L  CONST_53  H28  CAG  CAI  CBH   180.00   0.0  0
 66L  CONST_54  H29  CAH  CAJ  CBH   180.00   0.0  0
 66L  CONST_55  H30  CAJ  CBH  CAI   180.00   0.0  0
 66L  CONST_56  H27  CAI  CAG  CBG   180.00   0.0  0
 66L  CONST_57  CBQ  CBF  NBA  CBI   180.00   0.0  0
 66L  CONST_58  CBH  NAZ  CBE  CBQ   180.00   0.0  0
 66L  CONST_59  CBF  NBA  CBI  CAN   180.00   0.0  0
 66L  CONST_60  CBF  NBA  CBI  CAK     0.00   0.0  0
 66L  CONST_61  CAI  CBH  NAZ  CBE   180.00   0.0  0
 66L  CONST_62  CAJ  CBH  NAZ  CBE     0.00   0.0  0
 66L  CONST_63  H21  NBA  CBI  CAN     0.00   0.0  0
 66L  CONST_64  H26  NAZ  CBH  CAI     0.00   0.0  0
 66L  CONST_65  OAB  CBF  NBA  CBI     0.00   0.0  0
 66L  CONST_66  CBH  NAZ  CBE  OAA     0.00   0.0  0
 66L  Var_01    CAQ  CAT  NBP  CAS    55.91  30.0  1
 66L  Var_02    CAT  NBP  CAS  CAP   -56.29  30.0  1
 66L  Var_03    CAT  CAQ  OBB  CAP    57.27  30.0  1
 66L  Var_04    NBP  CAT  CAQ  OBB   -56.89  30.0  1
 66L  Var_05    NBP  CAS  CAP  OBB    57.44  30.0  1
 66L  Var_06    CBJ  CBL  OBD  CBM    84.69  30.0  2
 66L  Var_07    CAV  CAW  CBQ  CBF   105.88  30.0  1
 66L  Var_08    H3   CAP  OBB  CAQ  -178.25  30.0  1
 66L  Var_09    H22  CAV  CAW  CBQ  -106.98  30.0  1
 66L  Var_10    CAR  CAU  NBP  CAS  -166.86  30.0  2
 66L  Var_11    NAX  CBK  OBC  CAR    -0.51  30.0  2
 66L  Var_12    CAW  CBQ  CBF  NBA   135.99  30.0  3
 66L  Var_13    OAA  CBE  CBQ  CAV    49.89  30.0  3
 66L  Var_14    OBC  CAR  CAU  NBP    61.23  30.0  3

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
 66L  chir_01  CBQ  CBF  CAV  CBE  both

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
 66L  plan-1  OBD  0.020
 66L  plan-1  CBL  0.020
 66L  plan-1  CBJ  0.020
 66L  plan-1  FAD  0.020
 66L  plan-1  CAN  0.020
 66L  plan-1  CAL  0.020
 66L  plan-1  CAK  0.020
 66L  plan-1  CBI  0.020
 66L  plan-1  NBA  0.020
 66L  plan-1  H18  0.020
 66L  plan-1  H19  0.020
 66L  plan-1  H20  0.020
 66L  plan-2  NAZ  0.020
 66L  plan-2  CBH  0.020
 66L  plan-2  CAI  0.020
 66L  plan-2  CAG  0.020
 66L  plan-2  CBG  0.020
 66L  plan-2  FAC  0.020
 66L  plan-2  CAH  0.020
 66L  plan-2  CAJ  0.020
 66L  plan-2  H27  0.020
 66L  plan-2  H28  0.020
 66L  plan-2  H29  0.020
 66L  plan-2  H30  0.020
 66L  plan-3  OBC  0.020
 66L  plan-3  CBK  0.020
 66L  plan-3  CAO  0.020
 66L  plan-3  NAX  0.020
 66L  plan-3  CAM  0.020
 66L  plan-3  CBO  0.020
 66L  plan-3  CBN  0.020
 66L  plan-3  NAY  0.020
 66L  plan-3  CAE  0.020
 66L  plan-3  CAF  0.020
 66L  plan-3  CBM  0.020
 66L  plan-3  OBD  0.020
 66L  plan-3  H14  0.020
 66L  plan-3  H15  0.020
 66L  plan-3  H16  0.020
 66L  plan-3  H17  0.020
 66L  plan-4  CBI  0.020
 66L  plan-4  NBA  0.020
 66L  plan-4  CBF  0.020
 66L  plan-4  OAB  0.020
 66L  plan-4  CBQ  0.020
 66L  plan-4  H21  0.020
 66L  plan-5  CBQ  0.020
 66L  plan-5  CBE  0.020
 66L  plan-5  OAA  0.020
 66L  plan-5  NAZ  0.020
 66L  plan-5  CBH  0.020
 66L  plan-5  H26  0.020

