# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:58:54 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
#
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
 B6H  B6H  ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide  ligand  65  35  .  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_B6H
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
 B6H  CAQ  C  CH2   0  -0.313   -7.2406   1.0902   0.7401
 B6H  CAO  C  CH2   0  -0.279   -8.7154   1.0944   0.3829
 B6H  NBH  N  NT    0  -0.413   -9.3803  -0.0795   0.9047
 B6H  CAC  C  CH3   0  -0.517  -10.8021  -0.0513   0.6516
 B6H  CAP  C  CH2   0  -0.283   -8.7596  -1.2705   0.3669
 B6H  CAR  C  CH2   0  -0.306   -7.2876  -1.3164   0.7230
 B6H  NBI  N  NT    0  -0.519   -6.6006  -0.1178   0.2573
 B6H  CBC  C  CR6   0   0.394   -5.2078  -0.1472   0.2391
 B6H  CAN  C  CR16  0  -0.487   -4.5450  -1.2472  -0.3304
 B6H  CBF  C  CR6   0   0.371   -3.1637  -1.3027  -0.3899
 B6H  OAV  O  O2    0  -0.475   -2.4706  -2.3247  -0.9242
 B6H  CAB  C  CH3   0  -0.438   -3.1730  -3.4524  -1.4098
 B6H  CAL  C  CR16  0  -0.391   -4.4261   0.8942   0.7426
 B6H  CAM  C  CR16  0  -0.266   -3.0396   0.8331   0.6868
 B6H  CBD  C  CR6   0   0.222   -2.3879  -0.2505   0.1278
 B6H  NAU  N  NH1   0  -0.737   -0.9885  -0.3854   0.0913
 B6H  CBE  C  CR5   0   0.345   -0.0955   0.5883  -0.1137
 B6H  SAW  S  S2    0   0.157    1.6009   0.2082  -0.0695
 B6H  NAS  N  N     0  -0.470   -0.3938   1.8388  -0.3415
 B6H  CBA  C  CR5   0   0.586    0.7245   2.5824  -0.5134
 B6H  NAD  N  NH2   0  -0.826    0.5968   3.8832  -0.7711
 B6H  CBG  C  CR5   0  -0.473    1.9482   1.9036  -0.3913
 B6H  CAY  C  C     0   0.365    3.2356   2.4622  -0.6127
 B6H  OAF  O  O     0  -0.482    3.3853   3.6344  -0.9816
 B6H  CBB  C  CR6   0  -0.038    4.4407   1.6050  -0.4285
 B6H  CAK  C  CR16  0  -0.284    4.6031   0.7605   0.6648
 B6H  CAI  C  CR16  0  -0.302    5.7487  -0.0030   0.8358
 B6H  CAJ  C  CR16  0  -0.273    5.4842   1.6908  -1.3501
 B6H  CAH  C  CR16  0  -0.339    6.6203   0.9220  -1.2050
 B6H  CAZ  C  CR6   0   0.373    6.7707   0.0586  -0.1130
 B6H  NAT  N  NH1   0  -0.745    7.9536  -0.6721  -0.0474
 B6H  CAX  C  C     0   0.552    8.3180  -1.6593   0.8204
 B6H  OAE  O  O     0  -0.462    7.6222  -2.0360   1.7434
 B6H  CAG  C  CH2   0  -0.587    9.6769  -2.2518   0.5128
 B6H  CAA  C  CH3   0  -0.658   10.1521  -3.2472   1.5545
 B6H  H1   H  HCH2  0   0.252   -6.7770   1.9588   0.2713
 B6H  H2   H  HCH2  0   0.213   -7.1290   1.2042   1.8290
 B6H  H3   H  HCH2  0   0.241   -9.1720   1.9887   0.8135
 B6H  H4   H  HCH2  0   0.194   -8.8227   1.1721  -0.7135
 B6H  H6   H  HCH3  0   0.192  -11.0537  -0.0355  -0.4205
 B6H  H7   H  HCH3  0   0.233  -11.2767  -0.9299   1.0912
 B6H  H8   H  HCH3  0   0.234  -11.2455   0.8339   1.1102
 B6H  H9   H  HCH2  0   0.241   -9.2455  -2.1531   0.7896
 B6H  H10  H  HCH2  0   0.194   -8.8714  -1.3323  -0.7301
 B6H  H11  H  HCH2  0   0.217   -7.1779  -1.4250   1.8119
 B6H  H12  H  HCH2  0   0.254   -6.8577  -2.2048   0.2663
 B6H  H13  H  HCR6  0   0.288   -5.1246  -2.0482  -0.7662
 B6H  H14  H  HCH3  0   0.232   -3.7708  -3.9265  -0.6274
 B6H  H15  H  HCH3  0   0.233   -3.8256  -3.1946  -2.2475
 B6H  H16  H  HCH3  0   0.264   -2.4204  -4.1563  -1.7555
 B6H  H17  H  HCR6  0   0.268   -4.8737   1.7586   1.2098
 B6H  H18  H  HCR6  0   0.270   -2.4664   1.6470   1.1055
 B6H  H19  H  HNH1  0   0.419   -0.6310  -1.3253   0.1774
 B6H  H20  H  HNH2  0   0.401   -0.3153   4.2693  -0.9427
 B6H  H21  H  HNH2  0   0.412    1.4155   4.4176  -1.0102
 B6H  H22  H  HCR6  0   0.269    3.8447   0.7088   1.4361
 B6H  H23  H  HCR6  0   0.283    5.8333  -0.6288   1.7079
 B6H  H24  H  HCR6  0   0.262    5.4026   2.3522  -2.2029
 B6H  H25  H  HCR6  0   0.274    7.4061   0.9910  -1.9480
 B6H  H26  H  HNH1  0   0.418    8.6204  -0.4664  -0.7767
 B6H  H27  H  HCH2  0   0.276    9.6214  -2.7278  -0.4714
 B6H  H28  H  HCH2  0   0.270   10.3997  -1.4381   0.4043
 B6H  H29  H  HCH3  0   0.230   10.2567  -2.7840   2.5349
 B6H  H30  H  HCH3  0   0.230    9.4678  -4.0887   1.6508
 B6H  H31  H  HCH3  0   0.237   11.1261  -3.6428   1.2692

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
 B6H  CAG  CAA  single    1.517  0.020  1.517
 B6H  CAG  CAX  single    1.514  0.020  1.514
 B6H  NAT  CAX  single    1.364  0.020  1.364
 B6H  NAT  CAZ  single    1.392  0.020  1.392
 B6H  CAX  OAE  double    1.216  0.020  1.216
 B6H  CAZ  CAH  aromatic  1.400  0.020  1.400
 B6H  CAZ  CAI  aromatic  1.396  0.020  1.396
 B6H  CAH  CAJ  aromatic  1.379  0.020  1.379
 B6H  CAI  CAK  aromatic  1.387  0.020  1.387
 B6H  CAJ  CBB  aromatic  1.395  0.020  1.395
 B6H  CAK  CBB  aromatic  1.391  0.020  1.391
 B6H  CBB  CAY  single    1.490  0.020  1.490
 B6H  OAF  CAY  double    1.238  0.020  1.238
 B6H  CAY  CBG  single    1.421  0.020  1.421
 B6H  CBG  SAW  aromatic  1.760  0.020  1.760
 B6H  CBG  CBA  aromatic  1.405  0.020  1.405
 B6H  NAD  CBA  single    1.332  0.020  1.332
 B6H  SAW  CBE  aromatic  1.739  0.020  1.739
 B6H  CBA  NAS  aromatic  1.354  0.020  1.354
 B6H  NAS  CBE  aromatic  1.306  0.020  1.306
 B6H  CBE  NAU  single    1.337  0.020  1.337
 B6H  CAO  CAQ  single    1.517  0.020  1.517
 B6H  CAO  NBH  single    1.446  0.020  1.446
 B6H  CAQ  NBI  single    1.450  0.020  1.450
 B6H  OAV  CBF  single    1.345  0.020  1.345
 B6H  OAV  CAB  single    1.415  0.020  1.415
 B6H  CBF  CAN  aromatic  1.384  0.020  1.384
 B6H  CBF  CBD  aromatic  1.406  0.020  1.406
 B6H  CAN  CBC  aromatic  1.405  0.020  1.405
 B6H  NAU  CBD  single    1.406  0.020  1.406
 B6H  CBD  CAM  aromatic  1.382  0.020  1.382
 B6H  CBC  NBI  single    1.393  0.020  1.393
 B6H  CBC  CAL  aromatic  1.396  0.020  1.396
 B6H  NBI  CAR  single    1.458  0.020  1.458
 B6H  CAC  NBH  single    1.444  0.020  1.444
 B6H  NBH  CAP  single    1.447  0.020  1.447
 B6H  CAM  CAL  aromatic  1.389  0.020  1.389
 B6H  CAP  CAR  single    1.515  0.020  1.515
 B6H  CAQ  H1   single    0.970  0.020  1.090
 B6H  CAQ  H2   single    0.970  0.020  1.090
 B6H  CAO  H3   single    0.970  0.020  1.090
 B6H  CAO  H4   single    0.970  0.020  1.090
 B6H  CAC  H6   single    0.970  0.020  1.090
 B6H  CAC  H7   single    0.970  0.020  1.090
 B6H  CAC  H8   single    0.970  0.020  1.090
 B6H  CAP  H9   single    0.970  0.020  1.090
 B6H  CAP  H10  single    0.970  0.020  1.090
 B6H  CAR  H11  single    0.970  0.020  1.090
 B6H  CAR  H12  single    0.970  0.020  1.090
 B6H  CAN  H13  single    0.930  0.020  1.080
 B6H  CAB  H14  single    0.970  0.020  1.090
 B6H  CAB  H15  single    0.970  0.020  1.090
 B6H  CAB  H16  single    0.970  0.020  1.090
 B6H  CAL  H17  single    0.930  0.020  1.080
 B6H  CAM  H18  single    0.930  0.020  1.080
 B6H  NAU  H19  single    0.860  0.020  1.020
 B6H  NAD  H20  single    0.860  0.020  1.020
 B6H  NAD  H21  single    0.860  0.020  1.020
 B6H  CAK  H22  single    0.930  0.020  1.080
 B6H  CAI  H23  single    0.930  0.020  1.080
 B6H  CAJ  H24  single    0.930  0.020  1.080
 B6H  CAH  H25  single    0.930  0.020  1.080
 B6H  NAT  H26  single    0.860  0.020  1.020
 B6H  CAG  H27  single    0.970  0.020  1.090
 B6H  CAG  H28  single    0.970  0.020  1.090
 B6H  CAA  H29  single    0.970  0.020  1.090
 B6H  CAA  H30  single    0.970  0.020  1.090
 B6H  CAA  H31  single    0.970  0.020  1.090

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
 B6H  H2   CAQ  H1   107.44  3.000
 B6H  H2   CAQ  NBI  111.77  3.000
 B6H  H1   CAQ  NBI  109.44  3.000
 B6H  H2   CAQ  CAO  109.34  3.000
 B6H  H1   CAQ  CAO  108.05  3.000
 B6H  NBI  CAQ  CAO  110.67  3.000
 B6H  H4   CAO  H3   107.04  3.000
 B6H  H4   CAO  NBH  111.75  3.000
 B6H  H3   CAO  NBH  109.27  3.000
 B6H  H4   CAO  CAQ  109.17  3.000
 B6H  H3   CAO  CAQ  108.40  3.000
 B6H  NBH  CAO  CAQ  111.08  3.000
 B6H  CAP  NBH  CAC  111.92  3.000
 B6H  CAP  NBH  CAO  109.68  3.000
 B6H  CAC  NBH  CAO  111.93  3.000
 B6H  H8   CAC  H7   107.89  3.000
 B6H  H8   CAC  H6   107.74  3.000
 B6H  H7   CAC  H6   107.72  3.000
 B6H  H8   CAC  NBH  110.01  3.000
 B6H  H7   CAC  NBH  109.99  3.000
 B6H  H6   CAC  NBH  113.31  3.000
 B6H  H10  CAP  H9   107.10  3.000
 B6H  H10  CAP  CAR  109.28  3.000
 B6H  H9   CAP  CAR  108.46  3.000
 B6H  H10  CAP  NBH  111.83  3.000
 B6H  H9   CAP  NBH  109.30  3.000
 B6H  CAR  CAP  NBH  110.75  3.000
 B6H  H12  CAR  H11  107.20  3.000
 B6H  H12  CAR  NBI  110.56  3.000
 B6H  H11  CAR  NBI  110.51  3.000
 B6H  H12  CAR  CAP  108.07  3.000
 B6H  H11  CAR  CAP  109.43  3.000
 B6H  NBI  CAR  CAP  110.97  3.000
 B6H  CBC  NBI  CAR  117.25  3.000
 B6H  CAR  NBI  CAQ  111.75  3.000
 B6H  CBC  NBI  CAQ  117.60  3.000
 B6H  CAL  CBC  CAN  117.78  3.000
 B6H  CAL  CBC  NBI  122.63  3.000
 B6H  CAN  CBC  NBI  119.57  3.000
 B6H  H13  CAN  CBF  119.23  3.000
 B6H  H13  CAN  CBC  119.40  3.000
 B6H  CBF  CAN  CBC  121.32  3.000
 B6H  CBD  CBF  OAV  115.49  3.000
 B6H  CBD  CBF  CAN  120.32  3.000
 B6H  OAV  CBF  CAN  124.18  3.000
 B6H  CAB  OAV  CBF  119.08  3.000
 B6H  H16  CAB  H15  108.81  3.000
 B6H  H16  CAB  H14  109.00  3.000
 B6H  H15  CAB  H14  108.93  3.000
 B6H  H16  CAB  OAV  106.36  3.000
 B6H  H15  CAB  OAV  111.82  3.000
 B6H  H14  CAB  OAV  111.82  3.000
 B6H  H17  CAL  CAM  117.80  3.000
 B6H  H17  CAL  CBC  121.41  3.000
 B6H  CAM  CAL  CBC  120.77  3.000
 B6H  H18  CAM  CBD  119.82  3.000
 B6H  H18  CAM  CAL  118.76  3.000
 B6H  CBD  CAM  CAL  121.42  3.000
 B6H  NAU  CBD  CAM  123.69  3.000
 B6H  CAM  CBD  CBF  118.38  3.000
 B6H  NAU  CBD  CBF  117.88  3.000
 B6H  H19  NAU  CBE  117.05  3.000
 B6H  H19  NAU  CBD  116.07  3.000
 B6H  CBE  NAU  CBD  126.78  3.000
 B6H  NAS  CBE  SAW  115.89  3.000
 B6H  NAS  CBE  NAU  124.87  3.000
 B6H  SAW  CBE  NAU  119.24  3.000
 B6H  CBG  SAW  CBE   88.70  3.000
 B6H  CBA  NAS  CBE  111.06  3.000
 B6H  CBG  CBA  NAD  124.90  3.000
 B6H  NAD  CBA  NAS  118.79  3.000
 B6H  CBG  CBA  NAS  116.31  3.000
 B6H  H21  NAD  H20  119.58  3.000
 B6H  H21  NAD  CBA  119.10  3.000
 B6H  H20  NAD  CBA  119.67  3.000
 B6H  CAY  CBG  CBA  125.87  3.000
 B6H  CBA  CBG  SAW  108.03  3.000
 B6H  CAY  CBG  SAW  125.87  3.000
 B6H  CBB  CAY  OAF  118.93  3.000
 B6H  OAF  CAY  CBG  121.89  3.000
 B6H  CBB  CAY  CBG  119.17  3.000
 B6H  CAJ  CBB  CAK  117.98  3.000
 B6H  CAK  CBB  CAY  122.74  3.000
 B6H  CAJ  CBB  CAY  119.21  3.000
 B6H  H22  CAK  CAI  117.66  3.000
 B6H  H22  CAK  CBB  120.46  3.000
 B6H  CAI  CAK  CBB  121.84  3.000
 B6H  H23  CAI  CAZ  121.24  3.000
 B6H  H23  CAI  CAK  118.98  3.000
 B6H  CAZ  CAI  CAK  119.77  3.000
 B6H  H24  CAJ  CAH  119.05  3.000
 B6H  H24  CAJ  CBB  120.11  3.000
 B6H  CAH  CAJ  CBB  120.82  3.000
 B6H  H25  CAH  CAZ  119.75  3.000
 B6H  H25  CAH  CAJ  119.31  3.000
 B6H  CAZ  CAH  CAJ  120.94  3.000
 B6H  NAT  CAZ  CAH  116.85  3.000
 B6H  CAH  CAZ  CAI  118.60  3.000
 B6H  NAT  CAZ  CAI  124.54  3.000
 B6H  H26  NAT  CAX  115.51  3.000
 B6H  H26  NAT  CAZ  114.86  3.000
 B6H  CAX  NAT  CAZ  129.57  3.000
 B6H  CAG  CAX  OAE  123.14  3.000
 B6H  OAE  CAX  NAT  123.67  3.000
 B6H  CAG  CAX  NAT  113.19  3.000
 B6H  H28  CAG  H27  105.53  3.000
 B6H  H28  CAG  CAA  110.44  3.000
 B6H  H27  CAG  CAA  110.35  3.000
 B6H  H28  CAG  CAX  108.79  3.000
 B6H  H27  CAG  CAX  107.90  3.000
 B6H  CAA  CAG  CAX  113.48  3.000
 B6H  H31  CAA  H30  107.73  3.000
 B6H  H31  CAA  H29  107.71  3.000
 B6H  H30  CAA  H29  108.01  3.000
 B6H  H31  CAA  CAG  109.79  3.000
 B6H  H30  CAA  CAG  111.77  3.000
 B6H  H29  CAA  CAG  111.66  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
 B6H  CONST_01  CBD  CBF  CAN  CBC     0.00   0.0  0
 B6H  CONST_02  CBD  CAM  CAL  CBC     0.00   0.0  0
 B6H  CONST_03  CAM  CBD  CBF  CAN     0.00   0.0  0
 B6H  CONST_04  CAM  CAL  CBC  CAN     0.00   0.0  0
 B6H  CONST_05  CAL  CBC  CAN  CBF     0.00   0.0  0
 B6H  CONST_06  CAL  CAM  CBD  CBF     0.00   0.0  0
 B6H  CONST_07  CBA  CBG  SAW  CBE     0.00   0.0  0
 B6H  CONST_08  CBG  CBA  NAS  CBE     0.00   0.0  0
 B6H  CONST_09  NAS  CBA  CBG  SAW     0.00   0.0  0
 B6H  CONST_10  CBA  NAS  CBE  SAW     0.00   0.0  0
 B6H  CONST_11  CBG  SAW  CBE  NAS     0.00   0.0  0
 B6H  CONST_12  CAZ  CAH  CAJ  CBB     0.00   0.0  0
 B6H  CONST_13  CAZ  CAI  CAK  CBB     0.00   0.0  0
 B6H  CONST_14  CAH  CAZ  CAI  CAK     0.00   0.0  0
 B6H  CONST_15  CAH  CAJ  CBB  CAK     0.00   0.0  0
 B6H  CONST_16  CAJ  CAH  CAZ  CAI     0.00   0.0  0
 B6H  CONST_17  CAJ  CBB  CAK  CAI     0.00   0.0  0
 B6H  CONST_18  CBF  CAN  CBC  NBI   180.00   0.0  0
 B6H  CONST_19  CAM  CAL  CBC  NBI   180.00   0.0  0
 B6H  CONST_20  OAV  CBF  CAN  CBC   180.00   0.0  0
 B6H  CONST_21  NAU  CBD  CBF  CAN   180.00   0.0  0
 B6H  CONST_22  CAM  CBD  CBF  OAV   180.00   0.0  0
 B6H  CONST_23  NAU  CBD  CAM  CAL   180.00   0.0  0
 B6H  CONST_24  CBG  SAW  CBE  NAU   180.00   0.0  0
 B6H  CONST_25  CBA  NAS  CBE  NAU   180.00   0.0  0
 B6H  CONST_26  CAY  CBG  SAW  CBE   180.00   0.0  0
 B6H  CONST_27  NAD  CBA  NAS  CBE   180.00   0.0  0
 B6H  CONST_28  NAD  CBA  CBG  SAW   180.00   0.0  0
 B6H  CONST_29  CAY  CBG  CBA  NAS   180.00   0.0  0
 B6H  CONST_30  CAH  CAJ  CBB  CAY   180.00   0.0  0
 B6H  CONST_31  CAI  CAK  CBB  CAY   180.00   0.0  0
 B6H  CONST_32  NAT  CAZ  CAI  CAK   180.00   0.0  0
 B6H  CONST_33  NAT  CAZ  CAH  CAJ   180.00   0.0  0
 B6H  CONST_34  H13  CAN  CBC  NBI     0.00   0.0  0
 B6H  CONST_35  H17  CAL  CBC  NBI     0.00   0.0  0
 B6H  CONST_36  H18  CAM  CAL  CBC   180.00   0.0  0
 B6H  CONST_37  H25  CAH  CAJ  CBB   180.00   0.0  0
 B6H  CONST_38  H23  CAI  CAK  CBB   180.00   0.0  0
 B6H  CONST_39  H24  CAJ  CBB  CAK   180.00   0.0  0
 B6H  CONST_40  H22  CAK  CBB  CAJ   180.00   0.0  0
 B6H  CONST_41  CAX  NAT  CAZ  CAI     0.00   0.0  0
 B6H  CONST_42  CAX  NAT  CAZ  CAH   180.00   0.0  0
 B6H  CONST_43  H20  NAD  CBA  NAS     0.00   0.0  0
 B6H  CONST_44  H21  NAD  CBA  NAS   180.00   0.0  0
 B6H  CONST_45  H26  NAT  CAZ  CAI   180.00   0.0  0
 B6H  CONST_46  CAG  CAX  NAT  CAZ   180.00   0.0  0
 B6H  CONST_47  OAE  CAX  NAT  CAZ     0.00   0.0  0
 B6H  Var_01    CAP  NBH  CAO  CAQ   -58.97  30.0  1
 B6H  Var_02    CAN  CBC  NBI  CAQ  -174.35  30.0  2
 B6H  Var_03    CAP  CAR  NBI  CAQ    54.11  30.0  1
 B6H  Var_04    CBC  NBI  CAQ  CAO   166.15  30.0  1
 B6H  Var_05    CAR  CAP  NBH  CAO    58.76  30.0  1
 B6H  Var_06    NBI  CAQ  CAO  NBH    56.64  30.0  1
 B6H  Var_07    NBI  CAR  CAP  NBH   -56.44  30.0  1
 B6H  Var_08    CBE  NAU  CBD  CBF   144.60  30.0  2
 B6H  Var_09    SAW  CBE  NAU  CBD   178.09  30.0  2
 B6H  Var_10    CBB  CAY  CBG  SAW    -6.81  30.0  2
 B6H  Var_11    CAJ  CBB  CAY  CBG   138.09  30.0  2
 B6H  Var_12    CBD  CBF  OAV  CAB   177.02  30.0  2
 B6H  Var_13    H6   CAC  NBH  CAO    61.58  30.0  3
 B6H  Var_14    H14  CAB  OAV  CBF   -59.04  30.0  3
 B6H  Var_15    CAA  CAG  CAX  NAT   174.01  30.0  2
 B6H  Var_16    H29  CAA  CAG  CAX   -61.25  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
 B6H  plan-1  NAU  0.020
 B6H  plan-1  CBE  0.020
 B6H  plan-1  SAW  0.020
 B6H  plan-1  NAS  0.020
 B6H  plan-1  CBA  0.020
 B6H  plan-1  NAD  0.020
 B6H  plan-1  CBG  0.020
 B6H  plan-1  CAY  0.020
 B6H  plan-2  NBI  0.020
 B6H  plan-2  CBC  0.020
 B6H  plan-2  CAN  0.020
 B6H  plan-2  CBF  0.020
 B6H  plan-2  OAV  0.020
 B6H  plan-2  CAL  0.020
 B6H  plan-2  CAM  0.020
 B6H  plan-2  CBD  0.020
 B6H  plan-2  NAU  0.020
 B6H  plan-2  H13  0.020
 B6H  plan-2  H17  0.020
 B6H  plan-2  H18  0.020
 B6H  plan-3  CAY  0.020
 B6H  plan-3  CBB  0.020
 B6H  plan-3  CAK  0.020
 B6H  plan-3  CAI  0.020
 B6H  plan-3  CAJ  0.020
 B6H  plan-3  CAH  0.020
 B6H  plan-3  CAZ  0.020
 B6H  plan-3  NAT  0.020
 B6H  plan-3  H22  0.020
 B6H  plan-3  H23  0.020
 B6H  plan-3  H24  0.020
 B6H  plan-3  H25  0.020
 B6H  plan-4  CBA  0.020
 B6H  plan-4  NAD  0.020
 B6H  plan-4  H20  0.020
 B6H  plan-4  H21  0.020
 B6H  plan-5  CBG  0.020
 B6H  plan-5  CAY  0.020
 B6H  plan-5  OAF  0.020
 B6H  plan-5  CBB  0.020
 B6H  plan-6  CAZ  0.020
 B6H  plan-6  NAT  0.020
 B6H  plan-6  CAX  0.020
 B6H  plan-6  OAE  0.020
 B6H  plan-6  CAG  0.020
 B6H  plan-6  H26  0.020

