# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 13:22:42 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Sc2ccc(cc2C(=O)N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)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
 KBY  KBY  N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine  ligand  88  46  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KBY
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
 KBY  C1   C  CR16   0  -0.267  -1.6867  -0.7931   0.9879
 KBY  C2   C  CR6    0   0.387   5.6329  -2.1198   0.7109
 KBY  C3   C  CR6    0  -0.024  -0.6513  -0.2104   0.2717
 KBY  C4   C  CR6    0  -0.144   0.5313  -0.9252   0.0360
 KBY  C5   C  CR6    0  -0.210   3.2623  -0.9721  -0.2154
 KBY  C8   C  CH3    0  -0.666  -4.2218  -2.6469  -1.0128
 KBY  C9   C  CH3    0  -0.633  -6.0918  -3.6533   0.3474
 KBY  C10  C  CR16   0  -0.217   4.0659  -1.7116  -1.0687
 KBY  C11  C  CR16   0  -0.377   5.2515  -2.2808  -0.6182
 KBY  N1   N  N      0  -0.551  -3.8055  -3.6676   1.2319
 KBY  C12  C  CR6    0  -0.196  -1.5564  -2.0894   1.4652
 KBY  C13  C  CR16   0  -0.215   0.6484  -2.2209   0.5329
 KBY  C14  C  CR16   0  -0.328   4.8184  -1.3804   1.5769
 KBY  C15  C  CR16   0  -0.194   3.6556  -0.8033   1.1135
 KBY  C16  C  CH3    0  -0.439   7.6148  -3.3867   0.4145
 KBY  C17  C  C      0   0.527  -0.8108   1.1661  -0.2904
 KBY  C19  C  CR16   0  -0.227  -0.3857  -2.8026   1.2440
 KBY  O1   O  OS     0  -0.641  -3.7289  -1.7799   2.8731
 KBY  O2   O  OS     0  -0.656  -2.3277  -3.8331   3.2343
 KBY  O4   O  O      0  -0.467  -0.5347   1.3889  -1.4577
 KBY  S1   S  S      0   1.373  -2.9032  -2.8473   2.3326
 KBY  S2   S  S2     0   0.144   1.8396  -0.1401  -0.8513
 KBY  N2   N  NH1    0  -0.628  -1.2781   2.0739   0.5780
 KBY  C18  C  CH1    0  -0.082  -1.5406   3.4607   0.2557
 KBY  C20  C  CH2    0  -0.516  -0.4979   4.3763   0.9062
 KBY  C21  C  CH2    0  -0.567  -2.9645   3.8132   0.6845
 KBY  C22  C  C      0   0.131   0.8922   4.0613   0.4322
 KBY  C23  C  C1     0  -0.284   1.3371   4.5232  -0.8054
 KBY  C24  C  C1     0  -0.300   2.5951   4.1984  -1.2797
 KBY  C25  C  C      0   0.194   3.4703   3.3954  -0.5432
 KBY  C26  C  C1     0  -0.308   3.0226   2.9420   0.6921
 KBY  C27  C  C1     0  -0.288   1.7573   3.2670   1.1704
 KBY  C28  C  CT     0  -0.168   4.8436   3.0573  -1.1135
 KBY  C29  C  CH3    0  -0.632   5.6148   4.3571  -1.3825
 KBY  C30  C  CH3    0  -0.673   5.6771   2.1984  -0.1635
 KBY  C31  C  CH3    0  -0.628   4.6664   2.2823  -2.4264
 KBY  C32  C  C      0   0.549  -3.9396   2.8752   0.0040
 KBY  O5   O  O      0  -0.513  -4.0148   2.8176  -1.2192
 KBY  N3   N  NH1    0  -0.625  -4.6632   2.1024   0.8158
 KBY  C33  C  CH2    0  -0.421  -5.6019   1.1121   0.3575
 KBY  C34  C  C      0   0.415  -6.3565   0.4729   1.5410
 KBY  O6   O  O      0  -0.596  -6.1500   0.9532   2.6709
 KBY  O7   O  OC    -1  -0.602  -7.1227  -0.4577   1.2368
 KBY  H1   H  HCR6   0   0.286  -2.5932  -0.2274   1.1705
 KBY  H2   H  HCH3   0   0.240  -2.4447  -4.6633  -0.0844
 KBY  H3   H  HCH3   0   0.272  -2.7868  -5.4939   1.4446
 KBY  H4   H  HCH3   0   0.268  -4.0017  -5.4489   0.1860
 KBY  H5   H  HCH1   0   0.284  -4.9478  -1.9693   0.8807
 KBY  H6   H  HCH3   0   0.244  -4.9097  -1.9857  -1.5404
 KBY  H7   H  HCH3   0   0.234  -3.2452  -2.1615  -0.9916
 KBY  H8   H  HCH3   0   0.233  -4.1335  -3.5600  -1.6031
 KBY  H9   H  HCH3   0   0.237  -6.8210  -3.0404  -0.1807
 KBY  H10  H  HCH3   0   0.217  -6.0238  -4.6125  -0.1693
 KBY  H11  H  HCH3   0   0.234  -6.4684  -3.8289   1.3546
 KBY  H12  H  HCR6   0   0.274   3.7734  -1.8532  -2.1012
 KBY  H13  H  HCR6   0   0.285   5.8518  -2.8485  -1.3156
 KBY  H16  H  HCR6   0   0.285   1.5559  -2.7865   0.3725
 KBY  H17  H  HCR6   0   0.270   5.1176  -1.2503   2.6094
 KBY  H18  H  HCR6   0   0.271   3.0479  -0.2128   1.7873
 KBY  H19  H  HCH3   0   0.232   7.1189  -4.2747   0.0147
 KBY  H20  H  HCH3   0   0.231   8.0000  -2.7916  -0.4171
 KBY  H21  H  HCH3   0   0.262   8.4485  -3.6995   1.0378
 KBY  H23  H  HCR6   0   0.289  -0.2618  -3.8085   1.6214
 KBY  H14  H  HNH1   0   0.404  -1.3714   1.8013   1.5451
 KBY  H22  H  HCH1   0   0.271  -1.4678   3.5568  -0.8272
 KBY  H24  H  HCH2   0   0.254  -0.7558   5.4103   0.6624
 KBY  H25  H  HCH2   0   0.248  -0.5655   4.2831   1.9940
 KBY  H26  H  HCH2   0   0.255  -3.0502   3.7689   1.7736
 KBY  H27  H  HCH2   0   0.275  -3.1859   4.8396   0.3845
 KBY  H28  H  H      0   0.236   0.6872   5.1489  -1.4073
 KBY  H29  H  H      0   0.239   2.8977   4.5831  -2.2469
 KBY  H30  H  H      0   0.234   3.6525   2.3106   1.3039
 KBY  H31  H  H      0   0.234   1.4481   2.8862   2.1372
 KBY  H32  H  HCH3   0   0.225   5.7579   4.9227  -0.4597
 KBY  H33  H  HCH3   0   0.223   6.6023   4.1378  -1.7946
 KBY  H34  H  HCH3   0   0.227   5.0994   5.0052  -2.0931
 KBY  H35  H  HCH3   0   0.246   5.1957   1.2458   0.0610
 KBY  H36  H  HCH3   0   0.232   6.6400   1.9734  -0.6256
 KBY  H37  H  HCH3   0   0.224   5.8787   2.7079   0.7808
 KBY  H38  H  HCH3   0   0.226   4.0923   2.8455  -3.1631
 KBY  H39  H  HCH3   0   0.222   5.6383   2.0505  -2.8678
 KBY  H40  H  HCH3   0   0.226   4.1502   1.3359  -2.2542
 KBY  H15  H  HNH1   0   0.387  -4.6096   2.2063   1.8190
 KBY  H41  H  HCH2   0   0.246  -6.3333   1.5585  -0.3236
 KBY  H42  H  HCH2   0   0.234  -5.0891   0.3324  -0.2146
 KBY  C6   C  CH3    0  -0.546  -3.2141  -4.8710   0.6641
 KBY  C7   C  CH1    0  -0.141  -4.7587  -2.9207   0.3875
 KBY  O3   O  O2     0  -0.466   6.7526  -2.6321   1.2451

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
 KBY  C1   C12  aromatic  1.387  0.020  1.387
 KBY  C1   C3   aromatic  1.387  0.020  1.387
 KBY  C2   O3   single    1.342  0.020  1.342
 KBY  C2   C14  aromatic  1.400  0.020  1.400
 KBY  C2   C11  aromatic  1.392  0.020  1.392
 KBY  C3   C4   aromatic  1.402  0.020  1.402
 KBY  C3   C17  single    1.495  0.020  1.495
 KBY  C4   C13  aromatic  1.393  0.020  1.393
 KBY  C4   S2   single    1.765  0.020  1.765
 KBY  C5   C10  aromatic  1.386  0.020  1.386
 KBY  C5   C15  aromatic  1.396  0.020  1.396
 KBY  C5   S2   single    1.767  0.020  1.767
 KBY  C6   N1   single    1.456  0.020  1.456
 KBY  C7   C8   single    1.525  0.020  1.525
 KBY  C7   C9   single    1.522  0.020  1.522
 KBY  C7   N1   single    1.476  0.020  1.476
 KBY  C10  C11  aromatic  1.390  0.020  1.390
 KBY  N1   S1   single    1.643  0.020  1.643
 KBY  N2   C17  single    1.340  0.020  1.340
 KBY  N2   C18  single    1.448  0.020  1.448
 KBY  C12  C19  aromatic  1.389  0.020  1.389
 KBY  C12  S1   single    1.772  0.020  1.772
 KBY  N3   C33  single    1.439  0.020  1.439
 KBY  N3   C32  single    1.334  0.020  1.334
 KBY  C13  C19  aromatic  1.383  0.020  1.383
 KBY  C14  C15  aromatic  1.378  0.020  1.378
 KBY  C16  O3   single    1.415  0.020  1.415
 KBY  C17  O4   double    1.220  0.020  1.220
 KBY  C18  C20  single    1.532  0.020  1.532
 KBY  C18  C21  single    1.528  0.020  1.528
 KBY  C20  C22  single    1.502  0.020  1.502
 KBY  C21  C32  single    1.514  0.020  1.514
 KBY  C22  C23  aromatic  1.394  0.020  1.394
 KBY  C22  C27  aromatic  1.387  0.020  1.387
 KBY  C23  C24  aromatic  1.383  0.020  1.383
 KBY  C24  C25  aromatic  1.398  0.020  1.398
 KBY  C25  C28  single    1.525  0.020  1.525
 KBY  C25  C26  aromatic  1.390  0.020  1.390
 KBY  C26  C27  aromatic  1.391  0.020  1.391
 KBY  C28  C29  single    1.535  0.020  1.535
 KBY  C28  C30  single    1.528  0.020  1.528
 KBY  C28  C31  single    1.535  0.020  1.535
 KBY  C32  O5   double    1.227  0.020  1.227
 KBY  C33  C34  single    1.542  0.020  1.542
 KBY  C34  O6   deloc     1.245  0.020  1.245
 KBY  C34  O7   deloc     1.243  0.020  1.243
 KBY  O1   S1   double    1.454  0.020  1.454
 KBY  O2   S1   double    1.455  0.020  1.455
 KBY  C1   H1   single    0.930  0.020  1.080
 KBY  C6   H2   single    0.970  0.020  1.090
 KBY  C6   H3   single    0.970  0.020  1.090
 KBY  C6   H4   single    0.970  0.020  1.090
 KBY  C7   H5   single    0.970  0.020  1.090
 KBY  C8   H6   single    0.970  0.020  1.090
 KBY  C8   H7   single    0.970  0.020  1.090
 KBY  C8   H8   single    0.970  0.020  1.090
 KBY  C9   H9   single    0.970  0.020  1.090
 KBY  C9   H10  single    0.970  0.020  1.090
 KBY  C9   H11  single    0.970  0.020  1.090
 KBY  C10  H12  single    0.930  0.020  1.080
 KBY  C11  H13  single    0.930  0.020  1.080
 KBY  N2   H14  single    0.860  0.020  1.020
 KBY  N3   H15  single    0.860  0.020  1.020
 KBY  C13  H16  single    0.930  0.020  1.080
 KBY  C14  H17  single    0.930  0.020  1.080
 KBY  C15  H18  single    0.930  0.020  1.080
 KBY  C16  H19  single    0.970  0.020  1.090
 KBY  C16  H20  single    0.970  0.020  1.090
 KBY  C16  H21  single    0.970  0.020  1.090
 KBY  C18  H22  single    0.970  0.020  1.090
 KBY  C19  H23  single    0.930  0.020  1.080
 KBY  C20  H24  single    0.970  0.020  1.090
 KBY  C20  H25  single    0.970  0.020  1.090
 KBY  C21  H26  single    0.970  0.020  1.090
 KBY  C21  H27  single    0.970  0.020  1.090
 KBY  C23  H28  single    0.930  0.020  1.080
 KBY  C24  H29  single    0.930  0.020  1.080
 KBY  C26  H30  single    0.930  0.020  1.080
 KBY  C27  H31  single    0.930  0.020  1.080
 KBY  C29  H32  single    0.970  0.020  1.090
 KBY  C29  H33  single    0.970  0.020  1.090
 KBY  C29  H34  single    0.970  0.020  1.090
 KBY  C30  H35  single    0.970  0.020  1.090
 KBY  C30  H36  single    0.970  0.020  1.090
 KBY  C30  H37  single    0.970  0.020  1.090
 KBY  C31  H38  single    0.970  0.020  1.090
 KBY  C31  H39  single    0.970  0.020  1.090
 KBY  C31  H40  single    0.970  0.020  1.090
 KBY  C33  H41  single    0.970  0.020  1.090
 KBY  C33  H42  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
 KBY  H1   C1   C12  120.54  3.000
 KBY  H1   C1   C3   119.46  3.000
 KBY  C12  C1   C3   120.00  3.000
 KBY  O3   C2   C14  116.15  3.000
 KBY  C14  C2   C11  119.48  3.000
 KBY  O3   C2   C11  124.37  3.000
 KBY  C17  C3   C4   119.75  3.000
 KBY  C17  C3   C1   120.07  3.000
 KBY  C4   C3   C1   120.15  3.000
 KBY  S2   C4   C13  122.06  3.000
 KBY  S2   C4   C3   118.89  3.000
 KBY  C13  C4   C3   119.04  3.000
 KBY  S2   C5   C15  120.84  3.000
 KBY  S2   C5   C10  119.78  3.000
 KBY  C15  C5   C10  119.16  3.000
 KBY  H8   C8   H7   108.10  3.000
 KBY  H8   C8   H6   107.26  3.000
 KBY  H7   C8   H6   107.72  3.000
 KBY  H8   C8   C7   112.04  3.000
 KBY  H7   C8   C7   112.17  3.000
 KBY  H6   C8   C7   109.34  3.000
 KBY  H11  C9   H10  108.51  3.000
 KBY  H11  C9   H9   107.91  3.000
 KBY  H10  C9   H9   107.86  3.000
 KBY  H11  C9   C7   110.85  3.000
 KBY  H10  C9   C7   112.39  3.000
 KBY  H9   C9   C7   109.17  3.000
 KBY  H12  C10  C11  119.08  3.000
 KBY  H12  C10  C5   120.03  3.000
 KBY  C11  C10  C5   120.89  3.000
 KBY  H13  C11  C10  118.65  3.000
 KBY  H13  C11  C2   121.63  3.000
 KBY  C10  C11  C2   119.72  3.000
 KBY  S1   N1   C7   119.03  3.000
 KBY  S1   N1   C6   116.80  3.000
 KBY  C7   N1   C6   117.22  3.000
 KBY  S1   C12  C19  119.93  3.000
 KBY  S1   C12  C1   119.78  3.000
 KBY  C19  C12  C1   120.28  3.000
 KBY  H16  C13  C19  118.93  3.000
 KBY  H16  C13  C4   120.28  3.000
 KBY  C19  C13  C4   120.79  3.000
 KBY  H17  C14  C15  120.22  3.000
 KBY  H17  C14  C2   119.50  3.000
 KBY  C15  C14  C2   120.27  3.000
 KBY  H18  C15  C14  119.52  3.000
 KBY  H18  C15  C5   120.01  3.000
 KBY  C14  C15  C5   120.47  3.000
 KBY  H21  C16  H20  108.83  3.000
 KBY  H21  C16  H19  108.90  3.000
 KBY  H20  C16  H19  108.91  3.000
 KBY  H21  C16  O3   106.51  3.000
 KBY  H20  C16  O3   111.78  3.000
 KBY  H19  C16  O3   111.81  3.000
 KBY  N2   C17  O4   125.11  3.000
 KBY  O4   C17  C3   120.24  3.000
 KBY  N2   C17  C3   114.65  3.000
 KBY  H23  C19  C13  119.01  3.000
 KBY  H23  C19  C12  121.25  3.000
 KBY  C13  C19  C12  119.75  3.000
 KBY  O2   S1   O1   119.46  3.000
 KBY  O2   S1   C12  107.01  3.000
 KBY  O1   S1   C12  107.43  3.000
 KBY  O2   S1   N1   107.11  3.000
 KBY  O1   S1   N1   107.69  3.000
 KBY  C12  S1   N1   107.64  3.000
 KBY  C5   S2   C4   101.92  3.000
 KBY  H14  N2   C18  117.09  3.000
 KBY  H14  N2   C17  118.04  3.000
 KBY  C18  N2   C17  124.60  3.000
 KBY  H22  C18  C21  108.71  3.000
 KBY  H22  C18  C20  108.89  3.000
 KBY  C21  C18  C20  112.15  3.000
 KBY  H22  C18  N2   107.07  3.000
 KBY  C21  C18  N2   109.11  3.000
 KBY  C20  C18  N2   110.76  3.000
 KBY  H25  C20  H24  106.72  3.000
 KBY  H25  C20  C22  110.68  3.000
 KBY  H24  C20  C22  110.26  3.000
 KBY  H25  C20  C18  109.22  3.000
 KBY  H24  C20  C18  108.06  3.000
 KBY  C22  C20  C18  111.75  3.000
 KBY  H27  C21  H26  107.21  3.000
 KBY  H27  C21  C32  109.16  3.000
 KBY  H26  C21  C32  111.84  3.000
 KBY  H27  C21  C18  109.18  3.000
 KBY  H26  C21  C18  110.07  3.000
 KBY  C32  C21  C18  109.33  3.000
 KBY  C27  C22  C23  117.59  3.000
 KBY  C27  C22  C20  121.96  3.000
 KBY  C23  C22  C20  120.40  3.000
 KBY  H28  C23  C24  119.36  3.000
 KBY  H28  C23  C22  119.51  3.000
 KBY  C24  C23  C22  121.13  3.000
 KBY  H29  C24  C25  119.95  3.000
 KBY  H29  C24  C23  118.46  3.000
 KBY  C25  C24  C23  121.59  3.000
 KBY  C28  C25  C26  123.38  3.000
 KBY  C26  C25  C24  117.00  3.000
 KBY  C28  C25  C24  119.62  3.000
 KBY  H30  C26  C27  118.14  3.000
 KBY  H30  C26  C25  120.37  3.000
 KBY  C27  C26  C25  121.49  3.000
 KBY  H31  C27  C26  118.94  3.000
 KBY  H31  C27  C22  119.86  3.000
 KBY  C26  C27  C22  121.20  3.000
 KBY  C31  C28  C30  108.11  3.000
 KBY  C31  C28  C29  109.61  3.000
 KBY  C30  C28  C29  108.11  3.000
 KBY  C31  C28  C25  109.14  3.000
 KBY  C30  C28  C25  112.54  3.000
 KBY  C29  C28  C25  109.28  3.000
 KBY  H34  C29  H33  107.49  3.000
 KBY  H34  C29  H32  107.74  3.000
 KBY  H33  C29  H32  107.72  3.000
 KBY  H34  C29  C28  112.32  3.000
 KBY  H33  C29  C28  110.51  3.000
 KBY  H32  C29  C28  110.87  3.000
 KBY  H37  C30  H36  107.42  3.000
 KBY  H37  C30  H35  108.12  3.000
 KBY  H36  C30  H35  107.25  3.000
 KBY  H37  C30  C28  112.09  3.000
 KBY  H36  C30  C28  109.51  3.000
 KBY  H35  C30  C28  112.22  3.000
 KBY  H40  C31  H39  107.49  3.000
 KBY  H40  C31  H38  107.78  3.000
 KBY  H39  C31  H38  107.75  3.000
 KBY  H40  C31  C28  110.94  3.000
 KBY  H39  C31  C28  110.49  3.000
 KBY  H38  C31  C28  112.20  3.000
 KBY  N3   C32  O5   123.10  3.000
 KBY  O5   C32  C21  121.10  3.000
 KBY  N3   C32  C21  115.76  3.000
 KBY  H15  N3   C33  114.94  3.000
 KBY  H15  N3   C32  121.07  3.000
 KBY  C33  N3   C32  123.95  3.000
 KBY  H42  C33  H41  106.16  3.000
 KBY  H42  C33  C34  109.57  3.000
 KBY  H41  C33  C34  108.64  3.000
 KBY  H42  C33  N3   110.55  3.000
 KBY  H41  C33  N3   110.69  3.000
 KBY  C34  C33  N3   111.09  3.000
 KBY  O7   C34  O6   127.81  3.000
 KBY  O7   C34  C33  115.09  3.000
 KBY  O6   C34  C33  117.09  3.000
 KBY  H4   C6   H3   107.22  3.000
 KBY  H4   C6   H2   108.04  3.000
 KBY  H3   C6   H2   108.90  3.000
 KBY  H4   C6   N1   108.44  3.000
 KBY  H3   C6   N1   110.70  3.000
 KBY  H2   C6   N1   113.32  3.000
 KBY  H5   C7   N1   107.18  3.000
 KBY  H5   C7   C9   106.30  3.000
 KBY  N1   C7   C9   109.70  3.000
 KBY  H5   C7   C8   108.69  3.000
 KBY  N1   C7   C8   112.88  3.000
 KBY  C9   C7   C8   111.77  3.000
 KBY  C16  O3   C2   118.57  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
 KBY  CONST_01  C13  C19  C12  C1      0.00   0.0  0
 KBY  CONST_02  C13  C4   C3   C1      0.00   0.0  0
 KBY  CONST_03  C5   C15  C14  C2      0.00   0.0  0
 KBY  CONST_04  C5   C10  C11  C2      0.00   0.0  0
 KBY  CONST_05  C19  C12  C1   C3      0.00   0.0  0
 KBY  CONST_06  C19  C13  C4   C3      0.00   0.0  0
 KBY  CONST_07  C12  C1   C3   C4      0.00   0.0  0
 KBY  CONST_08  C12  C19  C13  C4      0.00   0.0  0
 KBY  CONST_09  C14  C15  C5   C10     0.00   0.0  0
 KBY  CONST_10  C14  C2   C11  C10     0.00   0.0  0
 KBY  CONST_11  C15  C14  C2   C11     0.00   0.0  0
 KBY  CONST_12  C15  C5   C10  C11     0.00   0.0  0
 KBY  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 KBY  CONST_14  C25  C26  C27  C22     0.00   0.0  0
 KBY  CONST_15  C26  C27  C22  C23     0.00   0.0  0
 KBY  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 KBY  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 KBY  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 KBY  CONST_19  S2   C4   C3   C1    180.00   0.0  0
 KBY  CONST_20  S1   C12  C1   C3    180.00   0.0  0
 KBY  CONST_21  O3   C2   C11  C10   180.00   0.0  0
 KBY  CONST_22  S2   C5   C10  C11   180.00   0.0  0
 KBY  CONST_23  C17  C3   C1   C12   180.00   0.0  0
 KBY  CONST_24  C17  C3   C4   C13   180.00   0.0  0
 KBY  CONST_25  S1   C12  C19  C13   180.00   0.0  0
 KBY  CONST_26  S2   C5   C15  C14   180.00   0.0  0
 KBY  CONST_27  O3   C2   C14  C15   180.00   0.0  0
 KBY  CONST_28  S2   C4   C13  C19   180.00   0.0  0
 KBY  CONST_29  C24  C23  C22  C20   180.00   0.0  0
 KBY  CONST_30  C26  C27  C22  C20   180.00   0.0  0
 KBY  CONST_31  C28  C25  C24  C23   180.00   0.0  0
 KBY  CONST_32  C28  C25  C26  C27   180.00   0.0  0
 KBY  CONST_33  H23  C19  C12  C1    180.00   0.0  0
 KBY  CONST_34  H18  C15  C14  C2    180.00   0.0  0
 KBY  CONST_35  H12  C10  C11  C2    180.00   0.0  0
 KBY  CONST_36  H16  C13  C4   C3    180.00   0.0  0
 KBY  CONST_37  H1   C1   C3   C4    180.00   0.0  0
 KBY  CONST_38  H13  C11  C10  C5    180.00   0.0  0
 KBY  CONST_39  H17  C14  C15  C5    180.00   0.0  0
 KBY  CONST_40  H29  C24  C23  C22   180.00   0.0  0
 KBY  CONST_41  H30  C26  C27  C22   180.00   0.0  0
 KBY  CONST_42  H31  C27  C22  C23   180.00   0.0  0
 KBY  CONST_43  H28  C23  C24  C25   180.00   0.0  0
 KBY  CONST_44  C18  N2   C17  C3    180.00   0.0  0
 KBY  CONST_45  H14  N2   C17  C3      0.00   0.0  0
 KBY  CONST_46  C18  N2   C17  O4      0.00   0.0  0
 KBY  CONST_47  C33  N3   C32  C21   180.00   0.0  0
 KBY  CONST_48  C33  N3   C32  O5      0.00   0.0  0
 KBY  CONST_49  H15  N3   C32  C21     0.00   0.0  0
 KBY  Var_01    C10  C5   S2   C4    118.06  30.0  2
 KBY  Var_02    C13  C4   S2   C5    -26.21  30.0  1
 KBY  Var_03    N1   S1   C12  C1     92.36  30.0  2
 KBY  Var_04    N2   C17  C3   C1     48.69  30.0  2
 KBY  Var_05    C23  C22  C20  C18    79.27  30.0  2
 KBY  Var_06    C29  C28  C25  C24    58.60  30.0  2
 KBY  Var_07    C12  S1   N1   C6     70.59  30.0  3
 KBY  Var_08    H19  C16  O3   C2    -61.29  30.0  3
 KBY  Var_09    H32  C29  C28  C25    60.78  30.0  3
 KBY  Var_10    H35  C30  C28  C25    60.13  30.0  3
 KBY  Var_11    H38  C31  C28  C25    58.29  30.0  3
 KBY  Var_12    C8   C7   N1   C6    -49.64  30.0  2
 KBY  Var_13    N3   C32  C21  C18   117.98  30.0  3
 KBY  Var_14    C34  C33  N3   C32  -175.37  30.0  3
 KBY  Var_15    O6   C34  C33  N3      5.77  30.0  3
 KBY  Var_16    H2   C6   N1   C7     74.79  30.0  3
 KBY  Var_17    H9   C9   C7   C8    -60.47  30.0  3
 KBY  Var_18    H6   C8   C7   C9     63.11  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
 KBY  chir_01  C18  N2  C20  C21  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
 KBY  plan-1  C1   0.020
 KBY  plan-1  C3   0.020
 KBY  plan-1  C4   0.020
 KBY  plan-1  C12  0.020
 KBY  plan-1  C13  0.020
 KBY  plan-1  C17  0.020
 KBY  plan-1  C19  0.020
 KBY  plan-1  S1   0.020
 KBY  plan-1  S2   0.020
 KBY  plan-1  H1   0.020
 KBY  plan-1  H16  0.020
 KBY  plan-1  H23  0.020
 KBY  plan-2  C2   0.020
 KBY  plan-2  C5   0.020
 KBY  plan-2  C10  0.020
 KBY  plan-2  C11  0.020
 KBY  plan-2  C14  0.020
 KBY  plan-2  C15  0.020
 KBY  plan-2  S2   0.020
 KBY  plan-2  H12  0.020
 KBY  plan-2  H13  0.020
 KBY  plan-2  H17  0.020
 KBY  plan-2  H18  0.020
 KBY  plan-2  O3   0.020
 KBY  plan-3  C20  0.020
 KBY  plan-3  C22  0.020
 KBY  plan-3  C23  0.020
 KBY  plan-3  C24  0.020
 KBY  plan-3  C25  0.020
 KBY  plan-3  C26  0.020
 KBY  plan-3  C27  0.020
 KBY  plan-3  C28  0.020
 KBY  plan-3  H28  0.020
 KBY  plan-3  H29  0.020
 KBY  plan-3  H30  0.020
 KBY  plan-3  H31  0.020
 KBY  plan-4  C3   0.020
 KBY  plan-4  C17  0.020
 KBY  plan-4  O4   0.020
 KBY  plan-4  N2   0.020
 KBY  plan-4  C18  0.020
 KBY  plan-4  H14  0.020
 KBY  plan-5  C21  0.020
 KBY  plan-5  C32  0.020
 KBY  plan-5  O5   0.020
 KBY  plan-5  N3   0.020
 KBY  plan-5  C33  0.020
 KBY  plan-5  H15  0.020
 KBY  plan-6  C33  0.020
 KBY  plan-6  C34  0.020
 KBY  plan-6  O6   0.020
 KBY  plan-6  O7   0.020

