# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:32:00 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2
#
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
 6W3  6W3  4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide  ligand  63  34  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6W3
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
 6W3  CAB  C  CH3   0  -0.522  -6.1198  -1.4634   1.0886
 6W3  CAD  C  CR16  0  -0.238  -2.9851   5.5901  -0.2269
 6W3  CAE  C  CR16  0  -0.275  -4.2480   5.0353  -0.3699
 6W3  CAH  C  CR16  0  -0.263  -4.3854   3.6614  -0.4980
 6W3  CAI  C  CR16  0  -0.331   2.6920   3.3228   0.1331
 6W3  CAL  C  CR16  0  -0.366   2.9271   0.5639   0.1826
 6W3  CAM  C  CR15  0  -0.196  -4.8182  -4.2873   0.2661
 6W3  CAN  C  CR15  0  -0.429  -2.8586  -1.4372  -0.5933
 6W3  CAO  C  CH2   0  -0.452   6.9666  -0.7213   1.0172
 6W3  CAP  C  CH2   0  -0.473   5.5276  -1.1468  -0.9659
 6W3  CAQ  C  CH2   0  -0.288   7.3282  -2.1993   1.0149
 6W3  NBG  N  NT    0  -0.409   7.2632  -2.7559  -0.3224
 6W3  CAA  C  CH3   0  -0.516   7.7027  -4.1319  -0.3451
 6W3  CAR  C  CH2   0  -0.282   5.9384  -2.6110  -0.8932
 6W3  CBF  C  CH1   0   0.029   5.5847  -0.5215   0.4210
 6W3  CAZ  C  CR6   0   0.373   4.0716   1.3445   0.2705
 6W3  CAJ  C  CR16  0  -0.361   1.6697   1.1569   0.0680
 6W3  CAK  C  CR16  0  -0.336   3.9350   2.7356   0.2430
 6W3  CAY  C  CR6   0   0.376   1.5416   2.5374   0.0442
 6W3  OAU  O  O2    0  -0.485   0.3670   3.2058  -0.0589
 6W3  CBA  C  CR6   0   0.020  -1.9863   3.3949  -0.3106
 6W3  CAG  C  CR16  0  -0.332  -1.8611   4.7753  -0.2023
 6W3  CBB  C  CR6   0   0.301  -3.2621   2.8463  -0.4681
 6W3  NAT  N  NH1   0  -0.771  -3.3868   1.4455  -0.6109
 6W3  OAC  O  O     0  -0.459  -4.7440   1.1032   1.1720
 6W3  CBC  C  CR5   0   0.223  -3.9258  -0.7848   0.0038
 6W3  CBD  C  CR55  0  -0.181  -3.1517  -2.8059  -0.5114
 6W3  SAW  S  S2    0   0.185  -2.5092  -4.3470  -0.9388
 6W3  CAF  C  CR15  0  -0.472  -3.9003  -5.1372  -0.2640
 6W3  CBE  C  CR55  0   0.356  -4.3791  -2.9417   0.1248
 6W3  NBH  N  NR5   0  -0.553  -4.8458  -1.7091   0.4426
 6W3  H1   H  HCH3  0   0.260  -6.6794  -0.6956   0.5615
 6W3  H2   H  HCH3  0   0.256  -6.6992  -2.3822   1.0621
 6W3  H3   H  HCH3  0   0.258  -5.9891  -1.1610   2.1247
 6W3  H4   H  HCR6  0   0.260  -2.8697   6.6622  -0.1361
 6W3  H5   H  HCR6  0   0.261  -5.1243   5.6694  -0.3920
 6W3  H6   H  HCR6  0   0.263  -5.3641   3.2220  -0.6358
 6W3  H7   H  HCR6  0   0.265   2.6057   4.4021   0.1161
 6W3  H8   H  HCR6  0   0.279   2.9726  -0.5162   0.1977
 6W3  H9   H  HCR5  0   0.280  -5.7381  -4.6141   0.7278
 6W3  H10  H  HCR5  0   0.267  -1.9703  -0.9815  -1.0011
 6W3  H12  H  HCH2  0   0.230   7.7040  -0.1649   0.4315
 6W3  H13  H  HCH2  0   0.233   6.2068  -0.6071  -1.6320
 6W3  H14  H  HCH2  0   0.247   4.5262  -1.0764  -1.3953
 6W3  H15  H  HCH2  0   0.241   8.3440  -2.3246   1.3969
 6W3  H16  H  HCH2  0   0.190   6.6626  -2.7402   1.7121
 6W3  H18  H  HCH3  0   0.191   7.0732  -4.8020   0.2614
 6W3  H19  H  HCH3  0   0.232   7.6984  -4.5090  -1.3690
 6W3  H20  H  HCH3  0   0.232   8.7238  -4.2052   0.0326
 6W3  H21  H  HCH2  0   0.190   5.1827  -3.1743  -0.3155
 6W3  H22  H  HCH2  0   0.241   5.9408  -3.0362  -1.8992
 6W3  H23  H  HCH1  0   0.219   4.8544  -1.0155   1.0771
 6W3  H24  H  HCR6  0   0.276   0.8114   0.5024  -0.0018
 6W3  H25  H  HCR6  0   0.263   4.8176   3.3592   0.3120
 6W3  H28  H  HCR6  0   0.257  -0.8853   5.2251  -0.0849
 6W3  H29  H  HNH1  0   0.414  -2.9378   1.0132  -1.4039
 6W3  H31  H  HCR5  0   0.300  -3.9594  -6.2143  -0.2979
 6W3  CAX  C  C     0   0.484  -4.0769   0.6566   0.2537
 6W3  CAS  C  CH2   0  -0.189  -0.8081   2.4621  -0.2451
 6W3  OAV  O  O2    0  -0.496   5.3341   0.8781   0.3934
 6W3  H11  H  HCH2  0   0.245   6.9988  -0.3424   2.0409
 6W3  H26  H  HCH2  0   0.237  -0.7391   1.8701  -1.1681
 6W3  H27  H  HCH2  0   0.244  -0.9597   1.7516   0.5780

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
 6W3  CAB  NBH  single    1.449  0.020  1.449
 6W3  CAD  CAE  aromatic  1.387  0.020  1.387
 6W3  CAD  CAG  aromatic  1.389  0.020  1.389
 6W3  CAE  CAH  aromatic  1.387  0.020  1.387
 6W3  CAH  CBB  aromatic  1.388  0.020  1.388
 6W3  CAI  CAK  aromatic  1.379  0.020  1.379
 6W3  CAI  CAY  aromatic  1.396  0.020  1.396
 6W3  CAL  CAZ  aromatic  1.388  0.020  1.388
 6W3  CAL  CAJ  aromatic  1.395  0.020  1.395
 6W3  CAM  CAF  aromatic  1.359  0.020  1.359
 6W3  CAM  CBE  aromatic  1.422  0.020  1.422
 6W3  CAN  CBC  aromatic  1.386  0.020  1.386
 6W3  CAN  CBD  aromatic  1.402  0.020  1.402
 6W3  CAO  CAQ  single    1.522  0.020  1.522
 6W3  CAO  CBF  single    1.518  0.020  1.518
 6W3  CAP  CAR  single    1.522  0.020  1.522
 6W3  CAP  CBF  single    1.522  0.020  1.522
 6W3  CAQ  NBG  single    1.450  0.020  1.450
 6W3  NBG  CAA  single    1.445  0.020  1.445
 6W3  NBG  CAR  single    1.450  0.020  1.450
 6W3  CBF  OAV  single    1.422  0.020  1.422
 6W3  OAV  CAZ  single    1.352  0.020  1.352
 6W3  CAZ  CAK  aromatic  1.398  0.020  1.398
 6W3  CAJ  CAY  aromatic  1.387  0.020  1.387
 6W3  CAY  OAU  single    1.355  0.020  1.355
 6W3  OAU  CAS  single    1.403  0.020  1.403
 6W3  CAS  CBA  single    1.504  0.020  1.504
 6W3  CBA  CAG  aromatic  1.390  0.020  1.390
 6W3  CBA  CBB  aromatic  1.398  0.020  1.398
 6W3  CBB  NAT  single    1.414  0.020  1.414
 6W3  NAT  CAX  single    1.359  0.020  1.359
 6W3  CAX  OAC  double    1.220  0.020  1.220
 6W3  CAX  CBC  single    1.471  0.020  1.471
 6W3  CBC  NBH  aromatic  1.376  0.020  1.376
 6W3  CBD  SAW  aromatic  1.723  0.020  1.723
 6W3  CBD  CBE  aromatic  1.389  0.020  1.389
 6W3  SAW  CAF  aromatic  1.736  0.020  1.736
 6W3  CBE  NBH  aromatic  1.356  0.020  1.356
 6W3  CAB  H1   single    0.970  0.020  1.090
 6W3  CAB  H2   single    0.970  0.020  1.090
 6W3  CAB  H3   single    0.970  0.020  1.090
 6W3  CAD  H4   single    0.930  0.020  1.080
 6W3  CAE  H5   single    0.930  0.020  1.080
 6W3  CAH  H6   single    0.930  0.020  1.080
 6W3  CAI  H7   single    0.930  0.020  1.080
 6W3  CAL  H8   single    0.930  0.020  1.080
 6W3  CAM  H9   single    0.930  0.020  1.080
 6W3  CAN  H10  single    0.930  0.020  1.080
 6W3  CAO  H11  single    0.970  0.020  1.090
 6W3  CAO  H12  single    0.970  0.020  1.090
 6W3  CAP  H13  single    0.970  0.020  1.090
 6W3  CAP  H14  single    0.970  0.020  1.090
 6W3  CAQ  H15  single    0.970  0.020  1.090
 6W3  CAQ  H16  single    0.970  0.020  1.090
 6W3  CAA  H18  single    0.970  0.020  1.090
 6W3  CAA  H19  single    0.970  0.020  1.090
 6W3  CAA  H20  single    0.970  0.020  1.090
 6W3  CAR  H21  single    0.970  0.020  1.090
 6W3  CAR  H22  single    0.970  0.020  1.090
 6W3  CBF  H23  single    0.970  0.020  1.090
 6W3  CAJ  H24  single    0.930  0.020  1.080
 6W3  CAK  H25  single    0.930  0.020  1.080
 6W3  CAS  H26  single    0.970  0.020  1.090
 6W3  CAS  H27  single    0.970  0.020  1.090
 6W3  CAG  H28  single    0.930  0.020  1.080
 6W3  NAT  H29  single    0.860  0.020  1.020
 6W3  CAF  H31  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
 6W3  H3   CAB  H2   108.81  3.000
 6W3  H3   CAB  H1   109.13  3.000
 6W3  H2   CAB  H1   108.13  3.000
 6W3  H3   CAB  NBH  111.48  3.000
 6W3  H2   CAB  NBH  108.33  3.000
 6W3  H1   CAB  NBH  110.88  3.000
 6W3  H4   CAD  CAG  119.58  3.000
 6W3  H4   CAD  CAE  120.14  3.000
 6W3  CAG  CAD  CAE  120.28  3.000
 6W3  H5   CAE  CAH  119.90  3.000
 6W3  H5   CAE  CAD  120.35  3.000
 6W3  CAH  CAE  CAD  119.74  3.000
 6W3  H6   CAH  CBB  119.77  3.000
 6W3  H6   CAH  CAE  120.26  3.000
 6W3  CBB  CAH  CAE  119.97  3.000
 6W3  H7   CAI  CAY  119.62  3.000
 6W3  H7   CAI  CAK  119.83  3.000
 6W3  CAY  CAI  CAK  120.56  3.000
 6W3  H8   CAL  CAJ  117.63  3.000
 6W3  H8   CAL  CAZ  121.74  3.000
 6W3  CAJ  CAL  CAZ  120.62  3.000
 6W3  H9   CAM  CBE  126.27  3.000
 6W3  H9   CAM  CAF  123.58  3.000
 6W3  CBE  CAM  CAF  110.15  3.000
 6W3  H10  CAN  CBD  127.36  3.000
 6W3  H10  CAN  CBC  126.74  3.000
 6W3  CBD  CAN  CBC  105.86  3.000
 6W3  H12  CAO  H11  107.79  3.000
 6W3  H12  CAO  CBF  109.66  3.000
 6W3  H11  CAO  CBF  110.45  3.000
 6W3  H12  CAO  CAQ  109.45  3.000
 6W3  H11  CAO  CAQ  109.35  3.000
 6W3  CBF  CAO  CAQ  110.09  3.000
 6W3  H14  CAP  H13  107.35  3.000
 6W3  H14  CAP  CBF  111.48  3.000
 6W3  H13  CAP  CBF  109.20  3.000
 6W3  H14  CAP  CAR  109.16  3.000
 6W3  H13  CAP  CAR  109.64  3.000
 6W3  CBF  CAP  CAR  109.96  3.000
 6W3  H16  CAQ  H15  106.45  3.000
 6W3  H16  CAQ  NBG  111.53  3.000
 6W3  H15  CAQ  NBG  108.68  3.000
 6W3  H16  CAQ  CAO  109.34  3.000
 6W3  H15  CAQ  CAO  109.38  3.000
 6W3  NBG  CAQ  CAO  111.32  3.000
 6W3  CAR  NBG  CAA  111.53  3.000
 6W3  CAR  NBG  CAQ  111.45  3.000
 6W3  CAA  NBG  CAQ  111.50  3.000
 6W3  H20  CAA  H19  107.77  3.000
 6W3  H20  CAA  H18  107.66  3.000
 6W3  H19  CAA  H18  107.70  3.000
 6W3  H20  CAA  NBG  110.08  3.000
 6W3  H19  CAA  NBG  110.04  3.000
 6W3  H18  CAA  NBG  113.39  3.000
 6W3  H22  CAR  H21  106.53  3.000
 6W3  H22  CAR  NBG  108.77  3.000
 6W3  H21  CAR  NBG  111.59  3.000
 6W3  H22  CAR  CAP  109.33  3.000
 6W3  H21  CAR  CAP  109.31  3.000
 6W3  NBG  CAR  CAP  111.19  3.000
 6W3  H23  CBF  OAV  109.68  3.000
 6W3  H23  CBF  CAP  109.53  3.000
 6W3  OAV  CBF  CAP  112.33  3.000
 6W3  H23  CBF  CAO  108.14  3.000
 6W3  OAV  CBF  CAO  107.31  3.000
 6W3  CAP  CBF  CAO  109.75  3.000
 6W3  CAK  CAZ  OAV  115.88  3.000
 6W3  CAK  CAZ  CAL  118.53  3.000
 6W3  OAV  CAZ  CAL  125.58  3.000
 6W3  H24  CAJ  CAY  121.88  3.000
 6W3  H24  CAJ  CAL  117.60  3.000
 6W3  CAY  CAJ  CAL  120.52  3.000
 6W3  H25  CAK  CAZ  119.48  3.000
 6W3  H25  CAK  CAI  119.64  3.000
 6W3  CAZ  CAK  CAI  120.88  3.000
 6W3  OAU  CAY  CAJ  124.91  3.000
 6W3  OAU  CAY  CAI  116.21  3.000
 6W3  CAJ  CAY  CAI  118.88  3.000
 6W3  CAS  OAU  CAY  118.33  3.000
 6W3  CBB  CBA  CAG  118.73  3.000
 6W3  CBB  CBA  CAS  118.45  3.000
 6W3  CAG  CBA  CAS  122.81  3.000
 6W3  H28  CAG  CBA  120.20  3.000
 6W3  H28  CAG  CAD  119.24  3.000
 6W3  CBA  CAG  CAD  120.56  3.000
 6W3  NAT  CBB  CBA  118.74  3.000
 6W3  NAT  CBB  CAH  120.55  3.000
 6W3  CBA  CBB  CAH  120.70  3.000
 6W3  H29  NAT  CAX  118.53  3.000
 6W3  H29  NAT  CBB  117.70  3.000
 6W3  CAX  NAT  CBB  123.77  3.000
 6W3  NBH  CBC  CAX  122.37  3.000
 6W3  NBH  CBC  CAN  109.64  3.000
 6W3  CAX  CBC  CAN  127.85  3.000
 6W3  CBE  CBD  SAW  110.83  3.000
 6W3  CBE  CBD  CAN  107.87  3.000
 6W3  SAW  CBD  CAN  141.30  3.000
 6W3  CAF  SAW  CBD   90.68  3.000
 6W3  H31  CAF  SAW  119.07  3.000
 6W3  H31  CAF  CAM  126.84  3.000
 6W3  SAW  CAF  CAM  114.09  3.000
 6W3  NBH  CBE  CBD  108.83  3.000
 6W3  NBH  CBE  CAM  136.93  3.000
 6W3  CBD  CBE  CAM  114.24  3.000
 6W3  CBE  NBH  CBC  107.80  3.000
 6W3  CBE  NBH  CAB  124.14  3.000
 6W3  CBC  NBH  CAB  128.02  3.000
 6W3  CBC  CAX  OAC  122.89  3.000
 6W3  CBC  CAX  NAT  114.12  3.000
 6W3  OAC  CAX  NAT  122.98  3.000
 6W3  H27  CAS  H26  106.85  3.000
 6W3  H27  CAS  CBA  109.02  3.000
 6W3  H26  CAS  CBA  110.29  3.000
 6W3  H27  CAS  OAU  111.05  3.000
 6W3  H26  CAS  OAU  110.15  3.000
 6W3  CBA  CAS  OAU  109.45  3.000
 6W3  CAZ  OAV  CBF  120.40  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
 6W3  CONST_01  CBB  CAH  CAE  CAD     0.00   0.0  0
 6W3  CONST_02  CBB  CBA  CAG  CAD     0.00   0.0  0
 6W3  CONST_03  CBA  CAG  CAD  CAE     0.00   0.0  0
 6W3  CONST_04  CBA  CBB  CAH  CAE     0.00   0.0  0
 6W3  CONST_05  CAG  CAD  CAE  CAH     0.00   0.0  0
 6W3  CONST_06  CAG  CBA  CBB  CAH     0.00   0.0  0
 6W3  CONST_07  CAL  CAZ  CAK  CAI     0.00   0.0  0
 6W3  CONST_08  CAL  CAJ  CAY  CAI     0.00   0.0  0
 6W3  CONST_09  CBD  SAW  CAF  CAM     0.00   0.0  0
 6W3  CONST_10  CAN  CBD  CBE  CAM   180.00   0.0  0
 6W3  CONST_11  SAW  CBD  CBE  CAM     0.00   0.0  0
 6W3  CONST_12  CBC  NBH  CBE  CAM   180.00   0.0  0
 6W3  CONST_13  CBE  NBH  CBC  CAN     0.00   0.0  0
 6W3  CONST_14  CAF  SAW  CBD  CAN   180.00   0.0  0
 6W3  CONST_15  NBH  CBE  CBD  CAN     0.00   0.0  0
 6W3  CONST_16  CAY  CAJ  CAL  CAZ     0.00   0.0  0
 6W3  CONST_17  CAY  CAI  CAK  CAZ     0.00   0.0  0
 6W3  CONST_18  CAK  CAZ  CAL  CAJ     0.00   0.0  0
 6W3  CONST_19  CAK  CAI  CAY  CAJ     0.00   0.0  0
 6W3  CONST_20  SAW  CBD  CAN  CBC   180.00   0.0  0
 6W3  CONST_21  CBE  CBD  CAN  CBC     0.00   0.0  0
 6W3  CONST_22  CBD  CBE  NBH  CBC     0.00   0.0  0
 6W3  CONST_23  NBH  CBC  CAN  CBD     0.00   0.0  0
 6W3  CONST_24  CAF  CAM  CBE  CBD     0.00   0.0  0
 6W3  CONST_25  NBH  CBE  CBD  SAW   180.00   0.0  0
 6W3  CONST_26  CBE  CAM  CAF  SAW     0.00   0.0  0
 6W3  CONST_27  NBH  CBE  CAM  CAF   180.00   0.0  0
 6W3  CONST_28  CBE  CBD  SAW  CAF     0.00   0.0  0
 6W3  CONST_29  CAN  CBC  NBH  CAB   180.00   0.0  0
 6W3  CONST_30  CAM  CBE  NBH  CAB     0.00   0.0  0
 6W3  CONST_31  CBD  CBE  NBH  CAB   180.00   0.0  0
 6W3  CONST_32  CAS  CBA  CAG  CAD   180.00   0.0  0
 6W3  CONST_33  NAT  CBB  CAH  CAE   180.00   0.0  0
 6W3  CONST_34  CAS  CBA  CBB  CAH   180.00   0.0  0
 6W3  CONST_35  OAV  CAZ  CAK  CAI   180.00   0.0  0
 6W3  CONST_36  OAU  CAY  CAJ  CAL   180.00   0.0  0
 6W3  CONST_37  CAJ  CAL  CAZ  OAV   180.00   0.0  0
 6W3  CONST_38  OAU  CAY  CAI  CAK   180.00   0.0  0
 6W3  CONST_39  NAT  CBB  CBA  CAG   180.00   0.0  0
 6W3  CONST_40  CBD  CAN  CBC  CAX   180.00   0.0  0
 6W3  CONST_41  CBE  NBH  CBC  CAX   180.00   0.0  0
 6W3  CONST_42  H6   CAH  CAE  CAD   180.00   0.0  0
 6W3  CONST_43  H28  CAG  CAD  CAE   180.00   0.0  0
 6W3  CONST_44  H4   CAD  CAE  CAH   180.00   0.0  0
 6W3  CONST_45  H24  CAJ  CAY  CAI   180.00   0.0  0
 6W3  CONST_46  H25  CAK  CAZ  CAL   180.00   0.0  0
 6W3  CONST_47  H7   CAI  CAK  CAZ   180.00   0.0  0
 6W3  CONST_48  H8   CAL  CAZ  CAK   180.00   0.0  0
 6W3  CONST_49  H5   CAE  CAD  CAG   180.00   0.0  0
 6W3  CONST_50  H31  CAF  SAW  CBD   180.00   0.0  0
 6W3  CONST_51  H9   CAM  CBE  CBD   180.00   0.0  0
 6W3  CONST_52  H10  CAN  CBD  SAW     0.00   0.0  0
 6W3  CONST_53  CBC  CAX  NAT  CBB   180.00   0.0  0
 6W3  CONST_57  OAC  CAX  NAT  CBB     0.00   0.0  0
 6W3  Var_01    CAR  NBG  CAQ  CAO   -58.99  30.0  1
 6W3  Var_02    CAQ  NBG  CAR  CAP    59.13  30.0  1
 6W3  Var_03    CBF  CAO  CAQ  NBG    56.93  30.0  1
 6W3  Var_04    CBF  CAP  CAR  NBG   -57.16  30.0  1
 6W3  Var_05    CAK  CAZ  OAV  CBF  -179.50  30.0  2
 6W3  Var_06    NAT  CAX  CBC  CAN    26.88  30.0  2
 6W3  Var_07    CBA  CAS  OAU  CAY   179.10  30.0  3
 6W3  Var_08    CAG  CBA  CAS  OAU     0.26  30.0  2
 6W3  Var_09    H18  CAA  NBG  CAQ    62.51  30.0  3
 6W3  Var_10    H1   CAB  NBH  CBC    46.73  30.0  2

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
 6W3  chir_01  CBF  CAO  CAP  OAV  positiv

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
 6W3  plan-1  CAD  0.020
 6W3  plan-1  CAE  0.020
 6W3  plan-1  CAH  0.020
 6W3  plan-1  CBA  0.020
 6W3  plan-1  CAG  0.020
 6W3  plan-1  CBB  0.020
 6W3  plan-1  NAT  0.020
 6W3  plan-1  H4   0.020
 6W3  plan-1  H5   0.020
 6W3  plan-1  H6   0.020
 6W3  plan-1  H28  0.020
 6W3  plan-1  CAS  0.020
 6W3  plan-2  CAI  0.020
 6W3  plan-2  CAL  0.020
 6W3  plan-2  CAZ  0.020
 6W3  plan-2  CAJ  0.020
 6W3  plan-2  CAK  0.020
 6W3  plan-2  CAY  0.020
 6W3  plan-2  OAU  0.020
 6W3  plan-2  H7   0.020
 6W3  plan-2  H8   0.020
 6W3  plan-2  H24  0.020
 6W3  plan-2  H25  0.020
 6W3  plan-2  OAV  0.020
 6W3  plan-3  CAB  0.020
 6W3  plan-3  CAM  0.020
 6W3  plan-3  CAN  0.020
 6W3  plan-3  CBC  0.020
 6W3  plan-3  CBD  0.020
 6W3  plan-3  SAW  0.020
 6W3  plan-3  CAF  0.020
 6W3  plan-3  CBE  0.020
 6W3  plan-3  NBH  0.020
 6W3  plan-3  H9   0.020
 6W3  plan-3  H10  0.020
 6W3  plan-3  H31  0.020
 6W3  plan-3  CAX  0.020
 6W3  plan-4  CBB  0.020
 6W3  plan-4  NAT  0.020
 6W3  plan-4  OAC  0.020
 6W3  plan-4  CBC  0.020
 6W3  plan-4  H29  0.020
 6W3  plan-4  CAX  0.020

