# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:05:27 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cccc(CN5CCOCC5)c4
#
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
 35Q  35Q  N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide  ligand  72  40  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_35Q
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
 35Q  FAD  F  F     0  -0.296  -5.0907  -3.2732   2.4544
 35Q  CBN  C  CT    0   1.074  -4.2306  -2.7766   1.5630
 35Q  FAE  F  F     0  -0.307  -3.2504  -2.1894   2.2558
 35Q  FAF  F  F     0  -0.304  -3.7084  -3.8150   0.9095
 35Q  CBI  C  CR6   0  -0.041  -4.8957  -1.8018   0.6235
 35Q  CAO  C  CR16  0  -0.513  -6.2470  -1.8088   0.5271
 35Q  CBJ  C  CR6   0   0.579  -6.9592  -0.8989  -0.3421
 35Q  OAC  O  O     0  -0.475  -8.1712  -0.8685  -0.4834
 35Q  NAZ  N  NR16  0  -0.665  -6.1345  -0.0271  -1.0250
 35Q  CAL  C  CR16  0   0.063  -4.7943  -0.0011  -0.9244
 35Q  CBG  C  CR6   0  -0.198  -4.1152  -0.8634  -0.1204
 35Q  CBB  C  C     0   0.484  -2.6214  -0.8549  -0.1489
 35Q  OAB  O  O     0  -0.448  -1.9803  -1.8681  -0.3563
 35Q  NAY  N  NH1   0  -0.735  -2.0925   0.3734   0.0418
 35Q  CBF  C  CR6   0   0.354  -0.7630   0.7894  -0.0222
 35Q  CAN  C  CR16  0  -0.395   0.3322  -0.0601  -0.1208
 35Q  CBH  C  CR6   0   0.226  -0.5693   2.1806   0.0637
 35Q  NBM  N  NT    0  -0.535  -1.7264   2.9916   0.1495
 35Q  CAV  C  CH2   0  -0.315  -2.2024   3.4733  -1.1434
 35Q  CAR  C  CH2   0  -0.281  -3.5781   4.0908  -0.9870
 35Q  NBK  N  NT    0  -0.412  -3.5569   5.1509  -0.0027
 35Q  CAA  C  CH3   0  -0.518  -4.8466   5.7896   0.1221
 35Q  CAS  C  CH2   0  -0.283  -3.0749   4.6598   1.2724
 35Q  CAW  C  CH2   0  -0.296  -1.6873   4.0647   1.1291
 35Q  CAK  C  CR16  0  -0.270   0.7237   2.6801   0.0626
 35Q  CAJ  C  CR16  0  -0.330   1.8162   1.8307  -0.0290
 35Q  CBE  C  CR6   0   0.101   1.6297   0.4544  -0.1294
 35Q  CBD  C  CR6   0   0.109   2.7829  -0.4622  -0.2395
 35Q  CAM  C  CR16  0  -0.381   3.9636  -0.2091   0.4635
 35Q  CAI  C  CR16  0  -0.328   2.7239  -1.5924  -1.0527
 35Q  CAG  C  CR16  0  -0.227   3.8187  -2.4401  -1.1564
 35Q  CAH  C  CR16  0  -0.294   4.9828  -2.1734  -0.4536
 35Q  CBC  C  CR6   0   0.117   5.0622  -1.0517   0.3694
 35Q  CAX  C  CH2   0  -0.330   6.3159  -0.7759   1.1582
 35Q  NBL  N  NT    0  -0.419   7.5011  -0.8090   0.3268
 35Q  CAT  C  CH2   0  -0.299   7.5226   0.2751  -0.6383
 35Q  H1   H  HCR6  0   0.301  -6.8589  -2.4908   1.0996
 35Q  H2   H  HCR6  0   0.327  -4.2972   0.7265  -1.5512
 35Q  H4   H  HNH1  0   0.408  -2.7106   1.1369   0.3000
 35Q  H5   H  HCR6  0   0.277   0.1861  -1.1278  -0.1550
 35Q  H6   H  HCH2  0   0.227  -1.5105   4.2132  -1.5715
 35Q  H7   H  HCH2  0   0.254  -2.2560   2.6386  -1.8458
 35Q  H8   H  HCH2  0   0.245  -3.8937   4.4991  -1.9498
 35Q  H9   H  HCH2  0   0.182  -4.3040   3.2992  -0.7216
 35Q  H11  H  HCH3  0   0.193  -5.6335   5.1097   0.4847
 35Q  H12  H  HCH3  0   0.234  -4.7847   6.6276   0.8181
 35Q  H13  H  HCH3  0   0.234  -5.1653   6.1820  -0.8448
 35Q  H14  H  HCH2  0   0.242  -3.0335   5.4892   1.9822
 35Q  H15  H  HCH2  0   0.194  -3.7492   3.8978   1.7008
 35Q  H16  H  HCH2  0   0.252  -1.3643   3.6597   2.0891
 35Q  H17  H  HCH2  0   0.211  -0.9834   4.8613   0.8486
 35Q  H18  H  HCR6  0   0.260   0.8835   3.7494   0.1217
 35Q  H19  H  HCR6  0   0.255   2.8144   2.2487  -0.0504
 35Q  H20  H  HCR6  0   0.247   4.0195   0.6575   1.1129
 35Q  H21  H  HCR6  0   0.251   1.8301  -1.8027  -1.6272
 35Q  H22  H  HCR6  0   0.255   3.7628  -3.3099  -1.7984
 35Q  H23  H  HCR6  0   0.247   5.8376  -2.8315  -0.5459
 35Q  H24  H  HCH2  0   0.213   6.2117   0.1843   1.6914
 35Q  H25  H  HCH2  0   0.253   6.4262  -1.5447   1.9293
 35Q  H28  H  HCH2  0   0.246   6.6431   0.2130  -1.2823
 35Q  H29  H  HCH2  0   0.198   7.4934   1.2601  -0.1401
 35Q  C1   C  CH2   0  -0.187   8.7630   0.1762  -1.5041
 35Q  O1   O  O2    0  -0.485   9.9415   0.1838  -0.7286
 35Q  C3   C  CH2   0  -0.190   9.9284  -0.8703   0.2082
 35Q  C4   C  CH2   0  -0.303   8.7175  -0.7929   1.1189
 35Q  H10  H  HCH2  0   0.200   8.7087  -0.7397  -2.1094
 35Q  H26  H  HCH2  0   0.236   8.8132   1.0272  -2.1849
 35Q  H27  H  HCH2  0   0.200   9.9310  -1.8414  -0.3077
 35Q  H30  H  HCH2  0   0.237  10.8455  -0.7998   0.7952
 35Q  H31  H  HCH2  0   0.197   8.7858   0.1116   1.7479
 35Q  H32  H  HCH2  0   0.242   8.7253  -1.6547   1.7912
 35Q  H33  H  HNR6  0   0.437  -6.5811   0.6277  -1.6551

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
 35Q  CAT  NBL  single    1.452  0.020  1.452
 35Q  CAX  NBL  single    1.448  0.020  1.448
 35Q  CAX  CBC  single    1.507  0.020  1.507
 35Q  CAH  CBC  aromatic  1.394  0.020  1.394
 35Q  CAH  CAG  aromatic  1.386  0.020  1.386
 35Q  CBC  CAM  aromatic  1.388  0.020  1.388
 35Q  CAG  CAI  aromatic  1.388  0.020  1.388
 35Q  CAM  CBD  aromatic  1.397  0.020  1.397
 35Q  CAI  CBD  aromatic  1.394  0.020  1.394
 35Q  CBD  CBE  single    1.477  0.020  1.477
 35Q  CBE  CAN  aromatic  1.396  0.020  1.396
 35Q  CBE  CAJ  aromatic  1.393  0.020  1.393
 35Q  CAN  CBF  aromatic  1.390  0.020  1.390
 35Q  CAJ  CAK  aromatic  1.387  0.020  1.387
 35Q  OAB  CBB  double    1.217  0.020  1.217
 35Q  FAE  CBN  single    1.336  0.020  1.336
 35Q  CBF  NAY  single    1.394  0.020  1.394
 35Q  CBF  CBH  aromatic  1.407  0.020  1.407
 35Q  CBB  CBG  single    1.494  0.020  1.494
 35Q  CBB  NAY  single    1.351  0.020  1.351
 35Q  CAK  CBH  aromatic  1.386  0.020  1.386
 35Q  CAL  CBG  double    1.361  0.020  1.361
 35Q  CAL  NAZ  single    1.344  0.020  1.344
 35Q  CBG  CBI  single    1.429  0.020  1.429
 35Q  NAZ  CBJ  single    1.381  0.020  1.381
 35Q  CBH  NBM  single    1.416  0.020  1.416
 35Q  CBI  CBN  single    1.508  0.020  1.508
 35Q  CBI  CAO  double    1.355  0.020  1.355
 35Q  CBN  FAD  single    1.335  0.020  1.335
 35Q  CBN  FAF  single    1.333  0.020  1.333
 35Q  CBJ  CAO  single    1.446  0.020  1.446
 35Q  CBJ  OAC  double    1.221  0.020  1.221
 35Q  NBM  CAW  single    1.454  0.020  1.454
 35Q  NBM  CAV  single    1.460  0.020  1.460
 35Q  CAW  CAS  single    1.517  0.020  1.517
 35Q  CAV  CAR  single    1.516  0.020  1.516
 35Q  CAS  NBK  single    1.449  0.020  1.449
 35Q  CAR  NBK  single    1.447  0.020  1.447
 35Q  NBK  CAA  single    1.445  0.020  1.445
 35Q  CAO  H1   single    0.930  0.020  1.080
 35Q  CAL  H2   single    0.930  0.020  1.080
 35Q  NAY  H4   single    0.860  0.020  1.020
 35Q  CAN  H5   single    0.930  0.020  1.080
 35Q  CAV  H6   single    0.970  0.020  1.090
 35Q  CAV  H7   single    0.970  0.020  1.090
 35Q  CAR  H8   single    0.970  0.020  1.090
 35Q  CAR  H9   single    0.970  0.020  1.090
 35Q  CAA  H11  single    0.970  0.020  1.090
 35Q  CAA  H12  single    0.970  0.020  1.090
 35Q  CAA  H13  single    0.970  0.020  1.090
 35Q  CAS  H14  single    0.970  0.020  1.090
 35Q  CAS  H15  single    0.970  0.020  1.090
 35Q  CAW  H16  single    0.970  0.020  1.090
 35Q  CAW  H17  single    0.970  0.020  1.090
 35Q  CAK  H18  single    0.930  0.020  1.080
 35Q  CAJ  H19  single    0.930  0.020  1.080
 35Q  CAM  H20  single    0.930  0.020  1.080
 35Q  CAI  H21  single    0.930  0.020  1.080
 35Q  CAG  H22  single    0.930  0.020  1.080
 35Q  CAH  H23  single    0.930  0.020  1.080
 35Q  CAX  H24  single    0.970  0.020  1.090
 35Q  CAX  H25  single    0.970  0.020  1.090
 35Q  NBL  C4   single    1.452  0.020  1.452
 35Q  CAT  H28  single    0.970  0.020  1.090
 35Q  CAT  H29  single    0.970  0.020  1.090
 35Q  CAT  C1   single    1.516  0.020  1.516
 35Q  C1   O1   single    1.411  0.020  1.411
 35Q  O1   C3   single    1.410  0.020  1.410
 35Q  C3   C4   single    1.517  0.020  1.517
 35Q  C1   H10  single    0.970  0.020  1.090
 35Q  C1   H26  single    0.970  0.020  1.090
 35Q  C3   H27  single    0.970  0.020  1.090
 35Q  C3   H30  single    0.970  0.020  1.090
 35Q  C4   H31  single    0.970  0.020  1.090
 35Q  C4   H32  single    0.970  0.020  1.090
 35Q  NAZ  H33  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
 35Q  CBI  CBN  FAF  111.76  3.000
 35Q  FAF  CBN  FAE  108.00  3.000
 35Q  CBI  CBN  FAE  111.24  3.000
 35Q  FAF  CBN  FAD  106.86  3.000
 35Q  CBI  CBN  FAD  111.86  3.000
 35Q  FAE  CBN  FAD  106.86  3.000
 35Q  CBG  CBI  CAO  120.73  3.000
 35Q  CAO  CBI  CBN  118.73  3.000
 35Q  CBG  CBI  CBN  120.51  3.000
 35Q  H1   CAO  CBJ  115.90  3.000
 35Q  H1   CAO  CBI  122.04  3.000
 35Q  CBJ  CAO  CBI  122.06  3.000
 35Q  NAZ  CBJ  OAC  121.34  3.000
 35Q  OAC  CBJ  CAO  125.06  3.000
 35Q  NAZ  CBJ  CAO  113.61  3.000
 35Q  H33  NAZ  CAL  118.29  3.000
 35Q  H33  NAZ  CBJ  116.91  3.000
 35Q  CAL  NAZ  CBJ  124.80  3.000
 35Q  H2   CAL  CBG  122.65  3.000
 35Q  H2   CAL  NAZ  115.34  3.000
 35Q  CBG  CAL  NAZ  121.98  3.000
 35Q  CBB  CBG  CAL  118.96  3.000
 35Q  CAL  CBG  CBI  116.81  3.000
 35Q  CBB  CBG  CBI  124.03  3.000
 35Q  NAY  CBB  OAB  125.09  3.000
 35Q  NAY  CBB  CBG  113.20  3.000
 35Q  OAB  CBB  CBG  121.69  3.000
 35Q  H4   NAY  CBF  111.57  3.000
 35Q  H4   NAY  CBB  118.76  3.000
 35Q  CBF  NAY  CBB  129.65  3.000
 35Q  CBH  CBF  CAN  120.01  3.000
 35Q  CBH  CBF  NAY  115.05  3.000
 35Q  CAN  CBF  NAY  124.91  3.000
 35Q  H5   CAN  CBE  119.39  3.000
 35Q  H5   CAN  CBF  120.05  3.000
 35Q  CBE  CAN  CBF  120.52  3.000
 35Q  CAK  CBH  NBM  123.79  3.000
 35Q  NBM  CBH  CBF  117.23  3.000
 35Q  CAK  CBH  CBF  118.99  3.000
 35Q  CAW  NBM  CAV  111.23  3.000
 35Q  CAV  NBM  CBH  113.70  3.000
 35Q  CAW  NBM  CBH  116.22  3.000
 35Q  H7   CAV  H6   107.13  3.000
 35Q  H7   CAV  CAR  109.46  3.000
 35Q  H6   CAV  CAR  109.69  3.000
 35Q  H7   CAV  NBM  109.48  3.000
 35Q  H6   CAV  NBM  111.21  3.000
 35Q  CAR  CAV  NBM  109.82  3.000
 35Q  H9   CAR  H8   106.82  3.000
 35Q  H9   CAR  NBK  111.76  3.000
 35Q  H8   CAR  NBK  109.27  3.000
 35Q  H9   CAR  CAV  109.19  3.000
 35Q  H8   CAR  CAV  108.87  3.000
 35Q  NBK  CAR  CAV  110.81  3.000
 35Q  CAS  NBK  CAA  111.76  3.000
 35Q  CAA  NBK  CAR  111.69  3.000
 35Q  CAS  NBK  CAR  110.81  3.000
 35Q  H13  CAA  H12  107.79  3.000
 35Q  H13  CAA  H11  107.76  3.000
 35Q  H12  CAA  H11  107.74  3.000
 35Q  H13  CAA  NBK  110.08  3.000
 35Q  H12  CAA  NBK  110.12  3.000
 35Q  H11  CAA  NBK  113.17  3.000
 35Q  H15  CAS  H14  107.16  3.000
 35Q  H15  CAS  CAW  108.94  3.000
 35Q  H14  CAS  CAW  108.94  3.000
 35Q  H15  CAS  NBK  111.86  3.000
 35Q  H14  CAS  NBK  109.09  3.000
 35Q  CAW  CAS  NBK  110.74  3.000
 35Q  H17  CAW  H16  107.70  3.000
 35Q  H17  CAW  CAS  109.00  3.000
 35Q  H16  CAW  CAS  109.48  3.000
 35Q  H17  CAW  NBM  112.34  3.000
 35Q  H16  CAW  NBM  109.08  3.000
 35Q  CAS  CAW  NBM  109.19  3.000
 35Q  H18  CAK  CAJ  119.48  3.000
 35Q  H18  CAK  CBH  119.57  3.000
 35Q  CAJ  CAK  CBH  120.94  3.000
 35Q  H19  CAJ  CBE  120.25  3.000
 35Q  H19  CAJ  CAK  119.43  3.000
 35Q  CBE  CAJ  CAK  120.30  3.000
 35Q  CBD  CBE  CAJ  120.93  3.000
 35Q  CAJ  CBE  CAN  119.24  3.000
 35Q  CBD  CBE  CAN  119.83  3.000
 35Q  CAI  CBD  CAM  118.44  3.000
 35Q  CAI  CBD  CBE  120.91  3.000
 35Q  CAM  CBD  CBE  120.65  3.000
 35Q  H20  CAM  CBC  119.02  3.000
 35Q  H20  CAM  CBD  119.31  3.000
 35Q  CBC  CAM  CBD  121.66  3.000
 35Q  H21  CAI  CAG  119.50  3.000
 35Q  H21  CAI  CBD  120.13  3.000
 35Q  CAG  CAI  CBD  120.35  3.000
 35Q  H22  CAG  CAH  119.92  3.000
 35Q  H22  CAG  CAI  119.61  3.000
 35Q  CAH  CAG  CAI  120.46  3.000
 35Q  H23  CAH  CBC  119.65  3.000
 35Q  H23  CAH  CAG  120.20  3.000
 35Q  CBC  CAH  CAG  120.16  3.000
 35Q  CAX  CBC  CAH  120.26  3.000
 35Q  CAH  CBC  CAM  118.92  3.000
 35Q  CAX  CBC  CAM  120.81  3.000
 35Q  H25  CAX  H24  106.29  3.000
 35Q  H25  CAX  NBL  107.82  3.000
 35Q  H24  CAX  NBL  112.00  3.000
 35Q  H25  CAX  CBC  108.91  3.000
 35Q  H24  CAX  CBC  109.50  3.000
 35Q  NBL  CAX  CBC  112.10  3.000
 35Q  C4   NBL  CAT  110.00  3.000
 35Q  C4   NBL  CAX  111.86  3.000
 35Q  CAT  NBL  CAX  112.14  3.000
 35Q  C1   CAT  H29  109.72  3.000
 35Q  C1   CAT  H28  108.57  3.000
 35Q  H29  CAT  H28  107.19  3.000
 35Q  C1   CAT  NBL  110.07  3.000
 35Q  H29  CAT  NBL  111.46  3.000
 35Q  H28  CAT  NBL  109.74  3.000
 35Q  H26  C1   H10  107.98  3.000
 35Q  H26  C1   O1   107.48  3.000
 35Q  H10  C1   O1   110.39  3.000
 35Q  H26  C1   CAT  110.07  3.000
 35Q  H10  C1   CAT  109.17  3.000
 35Q  O1   C1   CAT  111.66  3.000
 35Q  C3   O1   C1   110.69  3.000
 35Q  H30  C3   H27  107.91  3.000
 35Q  H30  C3   C4   110.16  3.000
 35Q  H27  C3   C4   109.18  3.000
 35Q  H30  C3   O1   107.53  3.000
 35Q  H27  C3   O1   110.39  3.000
 35Q  C4   C3   O1   111.59  3.000
 35Q  H32  C4   H31  107.16  3.000
 35Q  H32  C4   C3   108.86  3.000
 35Q  H31  C4   C3   109.54  3.000
 35Q  H32  C4   NBL  109.45  3.000
 35Q  H31  C4   NBL  111.83  3.000
 35Q  C3   C4   NBL  109.92  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
 35Q  CONST_01  CBD  CBE  CAN  CBF   180.00   0.0  0
 35Q  CONST_02  CAJ  CBE  CAN  CBF     0.00   0.0  0
 35Q  CONST_03  CAJ  CAK  CBH  CBF     0.00   0.0  0
 35Q  CONST_06  CAK  CAJ  CBE  CAN     0.00   0.0  0
 35Q  CONST_07  CAK  CBH  CBF  CAN     0.00   0.0  0
 35Q  CONST_08  CBE  CAN  CBF  CBH     0.00   0.0  0
 35Q  CONST_09  CBE  CAJ  CAK  CBH     0.00   0.0  0
 35Q  CONST_10  CBD  CBE  CAJ  CAK   180.00   0.0  0
 35Q  CONST_13  CBC  CAM  CBD  CBE   180.00   0.0  0
 35Q  CONST_14  CAG  CAI  CBD  CBE   180.00   0.0  0
 35Q  CONST_15  CAH  CBC  CAM  CBD     0.00   0.0  0
 35Q  CONST_16  CAH  CAG  CAI  CBD     0.00   0.0  0
 35Q  CONST_17  CAG  CAH  CBC  CAM     0.00   0.0  0
 35Q  CONST_18  CAG  CAI  CBD  CAM     0.00   0.0  0
 35Q  CONST_19  CBC  CAH  CAG  CAI     0.00   0.0  0
 35Q  CONST_20  CBC  CAM  CBD  CAI     0.00   0.0  0
 35Q  CONST_21  NBM  CBH  CBF  CAN   180.00   0.0  0
 35Q  CONST_22  CAJ  CAK  CBH  NBM   180.00   0.0  0
 35Q  CONST_23  CAL  NAZ  CBJ  CAO     0.00   0.0  0
 35Q  CONST_24  CBE  CAN  CBF  NAY   180.00   0.0  0
 35Q  CONST_25  CAK  CBH  CBF  NAY   180.00   0.0  0
 35Q  CONST_26  NBM  CBH  CBF  NAY     0.00   0.0  0
 35Q  CONST_27  CAX  CBC  CAM  CBD   180.00   0.0  0
 35Q  CONST_28  CAX  CBC  CAH  CAG   180.00   0.0  0
 35Q  CONST_29  CAL  NAZ  CBJ  OAC   180.00   0.0  0
 35Q  CONST_30  H18  CAK  CBH  CBF   180.00   0.0  0
 35Q  CONST_31  H19  CAJ  CBE  CAN   180.00   0.0  0
 35Q  CONST_32  H5   CAN  CBF  CBH   180.00   0.0  0
 35Q  CONST_33  H20  CAM  CBD  CBE     0.00   0.0  0
 35Q  CONST_34  H21  CAI  CBD  CBE     0.00   0.0  0
 35Q  CONST_35  H22  CAG  CAI  CBD   180.00   0.0  0
 35Q  CONST_36  H23  CAH  CBC  CAM   180.00   0.0  0
 35Q  CONST_37  H33  NAZ  CBJ  CAO   180.00   0.0  0
 35Q  CONST_38  CBF  NAY  CBB  CBG   180.00   0.0  0
 35Q  CONST_39  CAN  CBF  NAY  CBB     0.00   0.0  0
 35Q  CONST_40  CBH  CBF  NAY  CBB   180.00   0.0  0
 35Q  CONST_41  H4   NAY  CBF  CAN   180.00   0.0  0
 35Q  CONST_42  CBF  NAY  CBB  OAB     0.00   0.0  0
 35Q  Var_01    CAW  NBM  CBH  CBF   135.87  30.0  2
 35Q  Var_02    CAS  CAW  NBM  CBH  -169.53  30.0  1
 35Q  Var_03    CAR  CAV  NBM  CBH   168.81  30.0  1
 35Q  Var_04    NBK  CAS  CAW  NBM   -57.98  30.0  1
 35Q  Var_05    NBK  CAR  CAV  NBM    56.45  30.0  1
 35Q  Var_06    CAS  NBK  CAR  CAV   -57.04  30.0  1
 35Q  Var_07    CAW  CAS  NBK  CAR    57.93  30.0  1
 35Q  Var_08    O1   C1   CAT  NBL   -56.97  30.0  1
 35Q  Var_09    O1   C3   C4   NBL    57.34  30.0  1
 35Q  Var_10    C3   C4   NBL  CAT   -56.36  30.0  1
 35Q  Var_11    C4   NBL  CAT  C1     56.23  30.0  1
 35Q  Var_12    C4   C3   O1   C1    -57.57  30.0  1
 35Q  Var_13    NBL  CAX  CBC  CAM  -129.67  30.0  2
 35Q  Var_14    CAT  NBL  CAX  CBC    66.60  30.0  3
 35Q  Var_15    CBG  CBI  CBN  FAD   160.73  30.0  3
 35Q  Var_16    OAB  CBB  CBG  CBI    48.83  30.0  2
 35Q  Var_17    H11  CAA  NBK  CAR    63.26  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
 35Q  plan-1  CBN  0.020
 35Q  plan-1  CBI  0.020
 35Q  plan-1  CAO  0.020
 35Q  plan-1  CBJ  0.020
 35Q  plan-1  OAC  0.020
 35Q  plan-1  NAZ  0.020
 35Q  plan-1  CAL  0.020
 35Q  plan-1  CBG  0.020
 35Q  plan-1  CBB  0.020
 35Q  plan-1  H1   0.020
 35Q  plan-1  H2   0.020
 35Q  plan-1  H33  0.020
 35Q  plan-2  NAY  0.020
 35Q  plan-2  CBF  0.020
 35Q  plan-2  CAN  0.020
 35Q  plan-2  CBH  0.020
 35Q  plan-2  NBM  0.020
 35Q  plan-2  CAK  0.020
 35Q  plan-2  CAJ  0.020
 35Q  plan-2  CBE  0.020
 35Q  plan-2  CBD  0.020
 35Q  plan-2  H5   0.020
 35Q  plan-2  H18  0.020
 35Q  plan-2  H19  0.020
 35Q  plan-3  CBE  0.020
 35Q  plan-3  CBD  0.020
 35Q  plan-3  CAM  0.020
 35Q  plan-3  CAI  0.020
 35Q  plan-3  CAG  0.020
 35Q  plan-3  CAH  0.020
 35Q  plan-3  CBC  0.020
 35Q  plan-3  CAX  0.020
 35Q  plan-3  H20  0.020
 35Q  plan-3  H21  0.020
 35Q  plan-3  H22  0.020
 35Q  plan-3  H23  0.020
 35Q  plan-4  CBG  0.020
 35Q  plan-4  CBB  0.020
 35Q  plan-4  OAB  0.020
 35Q  plan-4  NAY  0.020
 35Q  plan-4  CBF  0.020
 35Q  plan-4  H4   0.020

