# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:00:26 2021
#   Inital geometry file: a 143 line input string
#   Ligand name: [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3
#
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
 KCE  KCE  '[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane'  ligand  61  31  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KCE
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
 KCE  C2   C  CH2   0  -0.512  -1.2523   3.1888  10.6394
 KCE  C5   C  CR16  0  -0.298  -3.3683   0.1296   9.8821
 KCE  C6   C  CR6   0   0.179  -4.4764   0.2791  10.7221
 KCE  C7   C  CT    0  -0.168  -5.5866  -0.7671  10.7127
 KCE  C9   C  CH3   0  -0.666  -6.7338  -0.4015  11.6556
 KCE  C11  C  CR16  0  -0.325  -4.4946   1.3993  11.5473
 KCE  C12  C  CR16  0  -0.297  -3.4594   2.3298  11.5320
 KCE  C16  C  CR6   0   0.085  -0.9354   8.0585   7.9934
 KCE  C19  C  CR56  0   0.295  -3.5100   8.3061   7.0668
 KCE  C22  C  CR16  0  -0.389  -1.2488   7.5405   6.7287
 KCE  N1   N  NH2   0  -0.666   2.1766   4.6525   8.4130
 KCE  N    N  NH1   0  -0.490   1.0727   3.9589   8.9482
 KCE  C13  C  CH1   0  -0.150  -0.0611   4.8534   9.0665
 KCE  C1   C  CH1   0  -0.271  -1.3505   4.0824   9.3933
 KCE  C3   C  CR6   0   0.127  -2.3652   2.1800  10.6906
 KCE  C10  C  CH3   0  -0.633  -6.1503  -0.9008   9.2917
 KCE  C8   C  CH3   0  -0.631  -5.0108  -2.1172  11.1596
 KCE  C4   C  CR16  0  -0.292  -2.3402   1.0562   9.8651
 KCE  C    C  CH3   0  -0.664  -2.5434   5.0286   9.4688
 KCE  C14  C  CR5   0   0.574   0.2815   5.9094  10.0689
 KCE  N5   N  NR5   0  -0.326   0.5004   7.1998   9.7933
 KCE  N4   N  N     0  -0.090   0.7901   7.8302  10.9217
 KCE  N3   N  N     0  -0.142   0.7536   6.9567  11.8490
 KCE  N2   N  N     0  -0.340   0.4450   5.7573  11.3624
 KCE  C15  C  CH2   0  -0.409   0.4654   7.9092   8.5253
 KCE  C21  C  CR56  0   0.308  -2.5440   7.6818   6.2960
 KCE  O1   O  O     0  -0.486  -3.0931   7.2626   5.1330
 KCE  C20  C  CH2   0   0.073  -4.4533   7.6809   5.1465
 KCE  O    O  O     0  -0.484  -4.6909   8.2962   6.4076
 KCE  C18  C  CR16  0  -0.330  -3.2221   8.8257   8.3052
 KCE  C17  C  CR16  0  -0.284  -1.9061   8.6916   8.7568
 KCE  H1   H  HCH2  0   0.250  -0.2917   2.6687  10.6369
 KCE  H2   H  HCH2  0   0.249  -1.2676   3.8088  11.5374
 KCE  H3   H  HCR6  0   0.241  -3.2961  -0.7297   9.2259
 KCE  H4   H  HCH3  0   0.229  -6.4025  -0.3353  12.6936
 KCE  H5   H  HCH3  0   0.229  -7.1974   0.5497  11.3874
 KCE  H6   H  HCH3  0   0.236  -7.5080  -1.1691  11.6105
 KCE  H7   H  HCR6  0   0.246  -5.3203   1.5677  12.2256
 KCE  H8   H  HCR6  0   0.240  -3.5111   3.1874  12.1930
 KCE  H9   H  HCR6  0   0.279  -0.5022   7.0442   6.1213
 KCE  H10  H  HNH2  0   0.364   3.0187   4.1685   8.6915
 KCE  H11  H  HNH2  0   0.349   2.1518   4.6510   7.3981
 KCE  H12  H  HNH1  0   0.353   0.8040   3.1785   8.3564
 KCE  H13  H  HCH1  0   0.258  -0.2663   5.3595   8.1118
 KCE  H14  H  HCH1  0   0.251  -1.5036   3.4247   8.5284
 KCE  H15  H  HCH3  0   0.226  -6.9546  -1.6392   9.2670
 KCE  H16  H  HCH3  0   0.227  -6.5561   0.0481   8.9371
 KCE  H17  H  HCH3  0   0.227  -5.3887  -1.2239   8.5808
 KCE  H18  H  HCH3  0   0.227  -4.6125  -2.0561  12.1741
 KCE  H19  H  HCH3  0   0.226  -5.7864  -2.8857  11.1499
 KCE  H20  H  HCH3  0   0.227  -4.2058  -2.4557  10.5057
 KCE  H21  H  HCR6  0   0.239  -1.4989   0.9000   9.1981
 KCE  H22  H  HCH3  0   0.244  -3.4771   4.4686   9.5144
 KCE  H23  H  HCH3  0   0.224  -2.4961   5.6611  10.3576
 KCE  H24  H  HCH3  0   0.238  -2.5936   5.6848   8.5977
 KCE  H25  H  HCH2  0   0.295   1.1041   7.3770   7.8213
 KCE  H26  H  HCH2  0   0.309   0.9258   8.8789   8.7103
 KCE  H27  H  HCH2  0   0.239  -4.6271   8.4026   4.3441
 KCE  H28  H  HCR6  0   0.277  -3.9745   9.3181   8.9058
 KCE  H29  H  HCR6  0   0.258  -1.6492   9.0920   9.7296
 KCE  H30  H  HCH2  0   0.243  -5.1072   6.8146   5.0285

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
 KCE  C20  O1   single    1.423  0.020  1.423
 KCE  C20  O    single    1.423  0.020  1.423
 KCE  O1   C21  single    1.353  0.020  1.353
 KCE  C21  C22  aromatic  1.373  0.020  1.373
 KCE  C21  C19  aromatic  1.385  0.020  1.385
 KCE  O    C19  single    1.352  0.020  1.352
 KCE  C22  C16  aromatic  1.402  0.020  1.402
 KCE  C19  C18  aromatic  1.374  0.020  1.374
 KCE  C16  C15  single    1.506  0.020  1.506
 KCE  C16  C17  aromatic  1.388  0.020  1.388
 KCE  C18  C17  aromatic  1.398  0.020  1.398
 KCE  C15  N5   single    1.453  0.020  1.453
 KCE  C10  C7   single    1.535  0.020  1.535
 KCE  N1   N    single    1.409  0.020  1.409
 KCE  C13  N    single    1.449  0.020  1.449
 KCE  C13  C1   single    1.538  0.020  1.538
 KCE  C13  C14  single    1.496  0.020  1.496
 KCE  C    C1   single    1.524  0.020  1.524
 KCE  N5   C14  aromatic  1.338  0.020  1.338
 KCE  N5   N4   aromatic  1.325  0.020  1.325
 KCE  C1   C2   single    1.537  0.020  1.537
 KCE  C14  N2   aromatic  1.313  0.020  1.313
 KCE  C5   C4   aromatic  1.384  0.020  1.384
 KCE  C5   C6   aromatic  1.399  0.020  1.399
 KCE  C4   C3   aromatic  1.395  0.020  1.395
 KCE  C7   C6   single    1.526  0.020  1.526
 KCE  C7   C8   single    1.534  0.020  1.534
 KCE  C7   C9   single    1.529  0.020  1.529
 KCE  N4   N3   aromatic  1.274  0.020  1.274
 KCE  C6   C11  aromatic  1.391  0.020  1.391
 KCE  C2   C3   single    1.503  0.020  1.503
 KCE  C3   C12  aromatic  1.388  0.020  1.388
 KCE  N2   N3   aromatic  1.331  0.020  1.331
 KCE  C11  C12  aromatic  1.392  0.020  1.392
 KCE  C2   H1   single    0.970  0.020  1.090
 KCE  C2   H2   single    0.970  0.020  1.090
 KCE  C5   H3   single    0.930  0.020  1.080
 KCE  C9   H4   single    0.970  0.020  1.090
 KCE  C9   H5   single    0.970  0.020  1.090
 KCE  C9   H6   single    0.970  0.020  1.090
 KCE  C11  H7   single    0.930  0.020  1.080
 KCE  C12  H8   single    0.930  0.020  1.080
 KCE  C22  H9   single    0.930  0.020  1.080
 KCE  N1   H10  single    0.890  0.020  1.040
 KCE  N1   H11  single    0.890  0.020  1.040
 KCE  N    H12  single    0.890  0.020  1.040
 KCE  C13  H13  single    0.970  0.020  1.090
 KCE  C1   H14  single    0.970  0.020  1.090
 KCE  C10  H15  single    0.970  0.020  1.090
 KCE  C10  H16  single    0.970  0.020  1.090
 KCE  C10  H17  single    0.970  0.020  1.090
 KCE  C8   H18  single    0.970  0.020  1.090
 KCE  C8   H19  single    0.970  0.020  1.090
 KCE  C8   H20  single    0.970  0.020  1.090
 KCE  C4   H21  single    0.930  0.020  1.080
 KCE  C    H22  single    0.970  0.020  1.090
 KCE  C    H23  single    0.970  0.020  1.090
 KCE  C    H24  single    0.970  0.020  1.090
 KCE  C15  H25  single    0.970  0.020  1.090
 KCE  C15  H26  single    0.970  0.020  1.090
 KCE  C20  H27  single    0.970  0.020  1.090
 KCE  C18  H28  single    0.930  0.020  1.080
 KCE  C17  H29  single    0.930  0.020  1.080
 KCE  C20  H30  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
 KCE  H2   C2   H1   106.54  3.000
 KCE  H2   C2   C3   110.05  3.000
 KCE  H1   C2   C3   109.37  3.000
 KCE  H2   C2   C1   109.63  3.000
 KCE  H1   C2   C1   109.35  3.000
 KCE  C3   C2   C1   111.76  3.000
 KCE  H3   C5   C4   118.29  3.000
 KCE  H3   C5   C6   120.09  3.000
 KCE  C4   C5   C6   121.62  3.000
 KCE  C11  C6   C7   123.11  3.000
 KCE  C11  C6   C5   116.92  3.000
 KCE  C7   C6   C5   119.97  3.000
 KCE  C8   C7   C10  109.33  3.000
 KCE  C8   C7   C9   108.20  3.000
 KCE  C10  C7   C9   108.43  3.000
 KCE  C9   C7   C6   112.22  3.000
 KCE  C8   C7   C6   109.18  3.000
 KCE  C10  C7   C6   109.44  3.000
 KCE  H6   C9   H5   107.55  3.000
 KCE  H6   C9   H4   107.29  3.000
 KCE  H5   C9   H4   108.04  3.000
 KCE  H6   C9   C7   109.79  3.000
 KCE  H5   C9   C7   112.05  3.000
 KCE  H4   C9   C7   111.91  3.000
 KCE  H7   C11  C12  118.06  3.000
 KCE  H7   C11  C6   120.48  3.000
 KCE  C12  C11  C6   121.46  3.000
 KCE  H8   C12  C3   119.50  3.000
 KCE  H8   C12  C11  119.12  3.000
 KCE  C3   C12  C11  121.37  3.000
 KCE  C17  C16  C15  120.11  3.000
 KCE  C17  C16  C22  120.55  3.000
 KCE  C15  C16  C22  119.33  3.000
 KCE  C18  C19  O    128.70  3.000
 KCE  C18  C19  C21  121.75  3.000
 KCE  O    C19  C21  109.55  3.000
 KCE  H9   C22  C21  121.39  3.000
 KCE  H9   C22  C16  121.41  3.000
 KCE  C21  C22  C16  117.20  3.000
 KCE  H11  N1   H10  107.18  3.000
 KCE  H11  N1   N    111.08  3.000
 KCE  H10  N1   N    108.20  3.000
 KCE  H12  N    C13  108.36  3.000
 KCE  H12  N    N1   111.35  3.000
 KCE  C13  N    N1   109.88  3.000
 KCE  H13  C13  C14  107.44  3.000
 KCE  H13  C13  C1   105.00  3.000
 KCE  C14  C13  C1   113.81  3.000
 KCE  H13  C13  N    111.05  3.000
 KCE  C14  C13  N    108.14  3.000
 KCE  C1   C13  N    111.34  3.000
 KCE  H14  C1   C    107.57  3.000
 KCE  H14  C1   C13  104.48  3.000
 KCE  C    C1   C13  110.83  3.000
 KCE  H14  C1   C2   107.43  3.000
 KCE  C    C1   C2   111.77  3.000
 KCE  C13  C1   C2   114.23  3.000
 KCE  C4   C3   C12  117.37  3.000
 KCE  C12  C3   C2   122.13  3.000
 KCE  C4   C3   C2   120.49  3.000
 KCE  H17  C10  H16  107.79  3.000
 KCE  H17  C10  H15  107.41  3.000
 KCE  H16  C10  H15  107.86  3.000
 KCE  H17  C10  C7   111.89  3.000
 KCE  H16  C10  C7   111.20  3.000
 KCE  H15  C10  C7   110.51  3.000
 KCE  H20  C8   H19  107.48  3.000
 KCE  H20  C8   H18  107.77  3.000
 KCE  H19  C8   H18  107.87  3.000
 KCE  H20  C8   C7   112.04  3.000
 KCE  H19  C8   C7   110.49  3.000
 KCE  H18  C8   C7   111.01  3.000
 KCE  H21  C4   C3   119.59  3.000
 KCE  H21  C4   C5   119.16  3.000
 KCE  C3   C4   C5   121.25  3.000
 KCE  H24  C    H23  107.65  3.000
 KCE  H24  C    H22  107.63  3.000
 KCE  H23  C    H22  107.50  3.000
 KCE  H24  C    C1   111.69  3.000
 KCE  H23  C    C1   111.46  3.000
 KCE  H22  C    C1   110.71  3.000
 KCE  N2   C14  N5   107.12  3.000
 KCE  N2   C14  C13  127.39  3.000
 KCE  N5   C14  C13  125.48  3.000
 KCE  C15  N5   N4   121.08  3.000
 KCE  N4   N5   C14  108.62  3.000
 KCE  C15  N5   C14  130.29  3.000
 KCE  N3   N4   N5   106.70  3.000
 KCE  N2   N3   N4   111.00  3.000
 KCE  N3   N2   C14  106.55  3.000
 KCE  H26  C15  H25  107.27  3.000
 KCE  H26  C15  N5   106.03  3.000
 KCE  H25  C15  N5   108.14  3.000
 KCE  H26  C15  C16  111.40  3.000
 KCE  H25  C15  C16  111.45  3.000
 KCE  N5   C15  C16  112.27  3.000
 KCE  O1   C21  C22  128.46  3.000
 KCE  C22  C21  C19  121.95  3.000
 KCE  O1   C21  C19  109.58  3.000
 KCE  C20  O1   C21  106.78  3.000
 KCE  H30  C20  H27  110.45  3.000
 KCE  H30  C20  O    109.81  3.000
 KCE  H27  C20  O    109.79  3.000
 KCE  H30  C20  O1   109.76  3.000
 KCE  H27  C20  O1   109.82  3.000
 KCE  O    C20  O1   107.16  3.000
 KCE  C20  O    C19  106.82  3.000
 KCE  H28  C18  C17  121.29  3.000
 KCE  H28  C18  C19  121.82  3.000
 KCE  C17  C18  C19  116.89  3.000
 KCE  H29  C17  C18  118.56  3.000
 KCE  H29  C17  C16  119.79  3.000
 KCE  C18  C17  C16  121.65  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
 KCE  CONST_01  C12  C3   C4   C5      0.00   0.0  0
 KCE  CONST_02  C12  C11  C6   C5      0.00   0.0  0
 KCE  CONST_03  C3   C4   C5   C6      0.00   0.0  0
 KCE  CONST_04  C3   C12  C11  C6      0.00   0.0  0
 KCE  CONST_05  C4   C5   C6   C11     0.00   0.0  0
 KCE  CONST_06  C4   C3   C12  C11     0.00   0.0  0
 KCE  CONST_07  C19  C21  C22  C16     0.00   0.0  0
 KCE  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 KCE  CONST_09  C18  C19  C21  C22     0.00   0.0  0
 KCE  CONST_10  C18  C17  C16  C22     0.00   0.0  0
 KCE  CONST_11  N3   N4   N5   C14     0.00   0.0  0
 KCE  CONST_12  N4   N3   N2   C14     0.00   0.0  0
 KCE  CONST_13  N3   N2   C14  N5      0.00   0.0  0
 KCE  CONST_14  N2   N3   N4   N5      0.00   0.0  0
 KCE  CONST_15  N2   C14  N5   N4      0.00   0.0  0
 KCE  CONST_16  C17  C16  C22  C21     0.00   0.0  0
 KCE  CONST_17  C17  C18  C19  C21     0.00   0.0  0
 KCE  CONST_18  C5   C4   C3   C2    180.00   0.0  0
 KCE  CONST_19  C11  C12  C3   C2    180.00   0.0  0
 KCE  CONST_20  C4   C5   C6   C7    180.00   0.0  0
 KCE  CONST_21  C12  C11  C6   C7    180.00   0.0  0
 KCE  CONST_22  N4   N5   C14  C13   180.00   0.0  0
 KCE  CONST_23  N3   N2   C14  C13   180.00   0.0  0
 KCE  CONST_24  C15  N5   N4   N3    180.00   0.0  0
 KCE  CONST_25  C15  N5   C14  N2    180.00   0.0  0
 KCE  CONST_26  C21  C22  C16  C15   180.00   0.0  0
 KCE  CONST_27  C18  C17  C16  C15   180.00   0.0  0
 KCE  CONST_28  H7   C11  C6   C5    180.00   0.0  0
 KCE  CONST_29  H21  C4   C5   C6    180.00   0.0  0
 KCE  CONST_30  H8   C12  C11  C6    180.00   0.0  0
 KCE  CONST_31  H3   C5   C6   C11   180.00   0.0  0
 KCE  CONST_32  H28  C18  C17  C16   180.00   0.0  0
 KCE  CONST_33  H9   C22  C21  C19   180.00   0.0  0
 KCE  CONST_34  H29  C17  C18  C19   180.00   0.0  0
 KCE  Var_01    O1   C20  O    C19     3.30  30.0  1
 KCE  Var_02    O    C20  O1   C21    -3.32  30.0  1
 KCE  Var_03    C18  C19  O    C20   178.10  30.0  1
 KCE  Var_04    C14  N5   C15  C16    71.08  30.0  2
 KCE  Var_05    N5   C15  C16  C22  -121.90  30.0  2
 KCE  Var_06    C10  C7   C6   C5    -57.35  30.0  2
 KCE  Var_07    C1   C2   C3   C12  -103.32  30.0  2
 KCE  Var_08    H15  C10  C7   C6   -179.42  30.0  3
 KCE  Var_09    H18  C8   C7   C6     61.00  30.0  3
 KCE  Var_10    H4   C9   C7   C6    -61.53  30.0  3
 KCE  Var_11    H10  N1   N    C13   156.47  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
 KCE  chir_01  C13  N   C1  C14  negativ
 KCE  chir_02  C1   C2  C   C13  negativ

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
 KCE  plan-1  C13  0.020
 KCE  plan-1  C14  0.020
 KCE  plan-1  N5   0.020
 KCE  plan-1  N4   0.020
 KCE  plan-1  N3   0.020
 KCE  plan-1  N2   0.020
 KCE  plan-1  C15  0.020
 KCE  plan-2  C2   0.020
 KCE  plan-2  C5   0.020
 KCE  plan-2  C6   0.020
 KCE  plan-2  C7   0.020
 KCE  plan-2  C11  0.020
 KCE  plan-2  C12  0.020
 KCE  plan-2  C3   0.020
 KCE  plan-2  C4   0.020
 KCE  plan-2  H3   0.020
 KCE  plan-2  H7   0.020
 KCE  plan-2  H8   0.020
 KCE  plan-2  H21  0.020
 KCE  plan-3  C16  0.020
 KCE  plan-3  C19  0.020
 KCE  plan-3  C22  0.020
 KCE  plan-3  C15  0.020
 KCE  plan-3  C21  0.020
 KCE  plan-3  O1   0.020
 KCE  plan-3  O    0.020
 KCE  plan-3  C18  0.020
 KCE  plan-3  C17  0.020
 KCE  plan-3  H9   0.020
 KCE  plan-3  H28  0.020
 KCE  plan-3  H29  0.020

