# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:26:46 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 4-{5-tert-butyl-4-[(1R,2s,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-ylcarbamoyl]-1H-pyrazol-1-yl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O
#
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
 21T  21T  '4-{5-tert-butyl-4-[(1R,2s,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-ylcarbamoyl]-1H-pyrazol-1-yl}benzoic acid'  ligand  62  31  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_21T
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
 21T  C1   C  CH3   0  -0.634  -1.5257   2.8709   0.8277
 21T  C2   C  CT    0  -0.193  -1.3678   2.0147  -0.4367
 21T  C3   C  CH3   0  -0.664  -2.6771   2.0442  -1.2383
 21T  C7   C  CR15  0  -0.050   0.1731  -1.2550   0.4437
 21T  C8   C  CR6   0   0.298  -3.1613  -0.5623   0.0860
 21T  C9   C  CR16  0  -0.246  -3.8886  -0.0755   1.1616
 21T  C10  C  CR16  0  -0.258  -5.2672  -0.1921   1.1596
 21T  C11  C  CR6   0  -0.072  -5.9190  -0.8079   0.0940
 21T  C12  C  CR16  0  -0.266  -5.1735  -1.3154  -0.9687
 21T  C13  C  CR16  0  -0.233  -3.7942  -1.1953  -0.9717
 21T  C14  C  C     0   0.540  -7.4010  -0.9041   0.1391
 21T  C15  C  C     0   0.482   1.6599   0.7977   0.3245
 21T  C16  C  CH1   0  -0.016   4.0462   0.5762  -0.2682
 21T  C19  C  CH1   0  -0.239   5.5579  -1.9425   0.0396
 21T  C20  C  CH2   0  -0.422   6.9825  -1.3808   0.0491
 21T  C21  C  CH1   0  -0.244   6.9378   0.1419  -0.1008
 21T  C22  C  CH2   0  -0.426   6.1440   0.7440   1.0604
 21T  C24  C  CH1   0  -0.283   4.8231  -0.0533  -1.4314
 21T  C4   C  CH3   0  -0.666  -0.2981   2.6405  -1.3448
 21T  C5   C  CR5   0   0.535  -0.9291   0.6161  -0.0378
 21T  C6   C  CR5   0  -0.355   0.3475   0.1192   0.2012
 21T  N1   N  N     0  -0.275  -1.0897  -1.5969   0.3869
 21T  N2   N  NR5   0  -0.466  -1.7442  -0.4650   0.0953
 21T  O1   O  O     0  -0.433  -8.0700  -0.4780   1.0490
 21T  O2   O  OH1   0  -0.591  -7.9127  -1.5048  -0.9241
 21T  O3   O  O     0  -0.490   1.8326   1.8006   1.0075
 21T  N3   N  NH1   0  -0.650   2.6529   0.1754  -0.3313
 21T  C17  C  CH1   0  -0.257   4.7182   0.1847   1.0580
 21T  C18  C  CH2   0  -0.429   4.7640  -1.3374   1.1998
 21T  C23  C  CH2   0  -0.425   6.2495   0.5030  -1.4195
 21T  C25  C  CH2   0  -0.442   4.8813  -1.5782  -1.2841
 21T  H1   H  HCH3  0   0.242  -0.5955   2.9082   1.3933
 21T  H2   H  HCH3  0   0.233  -1.8021   3.8915   0.5559
 21T  H3   H  HCH3  0   0.228  -2.3057   2.4783   1.4808
 21T  H4   H  HCH3  0   0.246  -2.8133   3.0516  -1.6329
 21T  H5   H  HCH3  0   0.238  -2.6528   1.3626  -2.0902
 21T  H6   H  HCH3  0   0.243  -3.5598   1.8214  -0.6445
 21T  H7   H  HCR5  0   0.269   0.9289  -1.9892   0.6835
 21T  H8   H  HCR6  0   0.283  -3.3823   0.3919   1.9953
 21T  H9   H  HCR6  0   0.277  -5.8338   0.1950   1.9950
 21T  H10  H  HCR6  0   0.278  -5.6561  -1.8021  -1.8039
 21T  H11  H  HCR6  0   0.281  -3.2154  -1.5817  -1.7996
 21T  H12  H  HCH1  0   0.246   4.0875   1.6659  -0.3713
 21T  H13  H  HCH1  0   0.226   5.5910  -3.0308   0.1451
 21T  H15  H  HCH2  0   0.222   7.5652  -1.8235  -0.7655
 21T  H16  H  HCH1  0   0.226   7.9560   0.5414  -0.0984
 21T  H17  H  HCH2  0   0.227   6.6277   0.5085   2.0133
 21T  H18  H  HCH2  0   0.226   6.1224   1.8358   0.9792
 21T  H19  H  HCH1  0   0.241   4.3352   0.2159  -2.3737
 21T  H20  H  HCH3  0   0.249   0.6417   2.8180  -0.8309
 21T  H21  H  HCH3  0   0.234  -0.1056   2.0211  -2.2220
 21T  H22  H  HCH3  0   0.237  -0.6549   3.6105  -1.6953
 21T  H23  H  HOH1  0   0.490  -8.8782  -1.5420  -0.8526
 21T  H24  H  HNH1  0   0.400   2.4055  -0.5920  -0.9354
 21T  H25  H  HCH1  0   0.237   4.1558   0.6215   1.8872
 21T  H26  H  HCH2  0   0.225   3.7517  -1.7529   1.2298
 21T  H27  H  HCH2  0   0.228   5.2317  -1.6006   2.1533
 21T  H28  H  HCH2  0   0.229   6.2331   1.5891  -1.5536
 21T  H29  H  HCH2  0   0.229   6.8092   0.0907  -2.2646
 21T  H30  H  HCH2  0   0.235   5.4421  -1.9982  -2.1244
 21T  H31  H  HCH2  0   0.223   3.8844  -2.0284  -1.3390
 21T  H14  H  HCH2  0   0.222   7.4868  -1.6547   0.9816

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
 21T  O1   C14  double    1.207  0.020  1.207
 21T  C14  O2   single    1.324  0.020  1.324
 21T  C14  C11  single    1.486  0.020  1.486
 21T  C10  C11  aromatic  1.393  0.020  1.393
 21T  C10  C9   aromatic  1.383  0.020  1.383
 21T  C11  C12  aromatic  1.394  0.020  1.394
 21T  C9   C8   aromatic  1.387  0.020  1.387
 21T  C12  C13  aromatic  1.385  0.020  1.385
 21T  C8   C13  aromatic  1.386  0.020  1.386
 21T  C8   N2   single    1.420  0.020  1.420
 21T  C1   C2   single    1.535  0.020  1.535
 21T  C3   C2   single    1.536  0.020  1.536
 21T  N2   N1   aromatic  1.340  0.020  1.340
 21T  N2   C5   aromatic  1.360  0.020  1.360
 21T  C2   C5   single    1.519  0.020  1.519
 21T  C2   C4   single    1.536  0.020  1.536
 21T  N1   C7   aromatic  1.309  0.020  1.309
 21T  C5   C6   aromatic  1.391  0.020  1.391
 21T  C19  C25  single    1.531  0.020  1.531
 21T  C19  C18  single    1.530  0.020  1.530
 21T  C19  C20  single    1.531  0.020  1.531
 21T  C25  C24  single    1.533  0.020  1.533
 21T  C18  C17  single    1.529  0.020  1.529
 21T  C7   C6   aromatic  1.406  0.020  1.406
 21T  C6   C15  single    1.483  0.020  1.483
 21T  C20  C21  single    1.531  0.020  1.531
 21T  N3   C15  single    1.343  0.020  1.343
 21T  N3   C16  single    1.451  0.020  1.451
 21T  C24  C16  single    1.534  0.020  1.534
 21T  C24  C23  single    1.531  0.020  1.531
 21T  C17  C16  single    1.537  0.020  1.537
 21T  C17  C22  single    1.532  0.020  1.532
 21T  C15  O3   double    1.226  0.020  1.226
 21T  C21  C23  single    1.531  0.020  1.531
 21T  C21  C22  single    1.530  0.020  1.530
 21T  C1   H1   single    0.970  0.020  1.090
 21T  C1   H2   single    0.970  0.020  1.090
 21T  C1   H3   single    0.970  0.020  1.090
 21T  C3   H4   single    0.970  0.020  1.090
 21T  C3   H5   single    0.970  0.020  1.090
 21T  C3   H6   single    0.970  0.020  1.090
 21T  C7   H7   single    0.930  0.020  1.080
 21T  C9   H8   single    0.930  0.020  1.080
 21T  C10  H9   single    0.930  0.020  1.080
 21T  C12  H10  single    0.930  0.020  1.080
 21T  C13  H11  single    0.930  0.020  1.080
 21T  C16  H12  single    0.970  0.020  1.090
 21T  C19  H13  single    0.970  0.020  1.090
 21T  C20  H14  single    0.970  0.020  1.090
 21T  C20  H15  single    0.970  0.020  1.090
 21T  C21  H16  single    0.970  0.020  1.090
 21T  C22  H17  single    0.970  0.020  1.090
 21T  C22  H18  single    0.970  0.020  1.090
 21T  C24  H19  single    0.970  0.020  1.090
 21T  C4   H20  single    0.970  0.020  1.090
 21T  C4   H21  single    0.970  0.020  1.090
 21T  C4   H22  single    0.970  0.020  1.090
 21T  O2   H23  single    0.850  0.020  0.980
 21T  N3   H24  single    0.860  0.020  1.020
 21T  C17  H25  single    0.970  0.020  1.090
 21T  C18  H26  single    0.970  0.020  1.090
 21T  C18  H27  single    0.970  0.020  1.090
 21T  C23  H28  single    0.970  0.020  1.090
 21T  C23  H29  single    0.970  0.020  1.090
 21T  C25  H30  single    0.970  0.020  1.090
 21T  C25  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
 21T  H3   C1   H2   107.74  3.000
 21T  H3   C1   H1   108.20  3.000
 21T  H2   C1   H1   108.27  3.000
 21T  H3   C1   C2   111.47  3.000
 21T  H2   C1   C2   110.02  3.000
 21T  H1   C1   C2   111.03  3.000
 21T  C5   C2   C4   109.22  3.000
 21T  C4   C2   C3   106.10  3.000
 21T  C5   C2   C3   113.64  3.000
 21T  C4   C2   C1   109.35  3.000
 21T  C5   C2   C1   109.08  3.000
 21T  C3   C2   C1   109.36  3.000
 21T  H6   C3   H5   108.45  3.000
 21T  H6   C3   H4   106.60  3.000
 21T  H5   C3   H4   107.30  3.000
 21T  H6   C3   C2   113.79  3.000
 21T  H5   C3   C2   112.12  3.000
 21T  H4   C3   C2   108.25  3.000
 21T  H7   C7   N1   120.45  3.000
 21T  H7   C7   C6   127.98  3.000
 21T  N1   C7   C6   111.55  3.000
 21T  N2   C8   C13  119.47  3.000
 21T  N2   C8   C9   119.61  3.000
 21T  C13  C8   C9   120.86  3.000
 21T  H8   C9   C10  120.27  3.000
 21T  H8   C9   C8   120.27  3.000
 21T  C10  C9   C8   119.46  3.000
 21T  H9   C10  C11  120.29  3.000
 21T  H9   C10  C9   119.40  3.000
 21T  C11  C10  C9   120.32  3.000
 21T  C14  C11  C12  122.21  3.000
 21T  C12  C11  C10  119.61  3.000
 21T  C14  C11  C10  118.18  3.000
 21T  H10  C12  C13  118.84  3.000
 21T  H10  C12  C11  120.96  3.000
 21T  C13  C12  C11  120.19  3.000
 21T  H11  C13  C12  120.25  3.000
 21T  H11  C13  C8   120.21  3.000
 21T  C12  C13  C8   119.54  3.000
 21T  O2   C14  O1   123.46  3.000
 21T  O2   C14  C11  112.98  3.000
 21T  O1   C14  C11  123.56  3.000
 21T  N3   C15  O3   123.17  3.000
 21T  O3   C15  C6   123.06  3.000
 21T  N3   C15  C6   113.70  3.000
 21T  H12  C16  C17  108.55  3.000
 21T  H12  C16  N3   107.87  3.000
 21T  C17  C16  N3   112.76  3.000
 21T  H12  C16  C24  108.53  3.000
 21T  C17  C16  C24  109.16  3.000
 21T  N3   C16  C24  109.87  3.000
 21T  H13  C19  C25  109.48  3.000
 21T  H13  C19  C18  109.63  3.000
 21T  C25  C19  C18  109.40  3.000
 21T  H13  C19  C20  109.64  3.000
 21T  C18  C19  C20  109.44  3.000
 21T  C25  C19  C20  109.23  3.000
 21T  H15  C20  H14  106.70  3.000
 21T  H15  C20  C21  110.17  3.000
 21T  H14  C20  C21  110.22  3.000
 21T  H15  C20  C19  110.01  3.000
 21T  H14  C20  C19  110.00  3.000
 21T  C21  C20  C19  109.70  3.000
 21T  H16  C21  C23  109.53  3.000
 21T  H16  C21  C22  109.73  3.000
 21T  C23  C21  C22  109.13  3.000
 21T  H16  C21  C20  109.63  3.000
 21T  C22  C21  C20  109.40  3.000
 21T  C23  C21  C20  109.40  3.000
 21T  H18  C22  H17  106.72  3.000
 21T  H18  C22  C17  110.22  3.000
 21T  H17  C22  C17  109.53  3.000
 21T  H18  C22  C21  110.26  3.000
 21T  H17  C22  C21  110.30  3.000
 21T  C17  C22  C21  109.76  3.000
 21T  H19  C24  C25  110.13  3.000
 21T  H19  C24  C23  109.42  3.000
 21T  C25  C24  C23  108.98  3.000
 21T  H19  C24  C16  109.03  3.000
 21T  C23  C24  C16  108.47  3.000
 21T  C25  C24  C16  110.77  3.000
 21T  H22  C4   H21  107.70  3.000
 21T  H22  C4   H20  106.84  3.000
 21T  H21  C4   H20  108.70  3.000
 21T  H22  C4   C2   108.92  3.000
 21T  H21  C4   C2   111.52  3.000
 21T  H20  C4   C2   112.92  3.000
 21T  N2   C5   C6   104.43  3.000
 21T  C6   C5   C2   129.74  3.000
 21T  N2   C5   C2   125.76  3.000
 21T  C5   C6   C15  131.56  3.000
 21T  C15  C6   C7   122.87  3.000
 21T  C5   C6   C7   105.37  3.000
 21T  N2   N1   C7   105.07  3.000
 21T  N1   N2   C5   113.58  3.000
 21T  C5   N2   C8   130.65  3.000
 21T  N1   N2   C8   115.53  3.000
 21T  H23  O2   C14  110.07  3.000
 21T  H24  N3   C16  118.18  3.000
 21T  H24  N3   C15  117.66  3.000
 21T  C16  N3   C15  124.11  3.000
 21T  H25  C17  C18  110.05  3.000
 21T  H25  C17  C22  109.38  3.000
 21T  C18  C17  C22  109.60  3.000
 21T  H25  C17  C16  109.13  3.000
 21T  C22  C17  C16  108.38  3.000
 21T  C18  C17  C16  110.27  3.000
 21T  H27  C18  H26  106.26  3.000
 21T  H27  C18  C17  109.45  3.000
 21T  H26  C18  C17  110.64  3.000
 21T  H27  C18  C19  110.10  3.000
 21T  H26  C18  C19  110.52  3.000
 21T  C17  C18  C19  109.80  3.000
 21T  H29  C23  H28  106.68  3.000
 21T  H29  C23  C24  109.49  3.000
 21T  H28  C23  C24  110.22  3.000
 21T  H29  C23  C21  110.27  3.000
 21T  H28  C23  C21  110.27  3.000
 21T  C24  C23  C21  109.87  3.000
 21T  H31  C25  H30  105.68  3.000
 21T  H31  C25  C24  111.68  3.000
 21T  H30  C25  C24  109.12  3.000
 21T  H31  C25  C19  110.36  3.000
 21T  H30  C25  C19  110.26  3.000
 21T  C24  C25  C19  109.67  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
 21T  CONST_01  C8   N2   N1   C7    180.00   0.0  0
 21T  CONST_02  C5   N2   N1   C7      0.00   0.0  0
 21T  CONST_03  N2   C5   C6   C7      0.00   0.0  0
 21T  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 21T  CONST_05  C11  C12  C13  C8      0.00   0.0  0
 21T  CONST_06  C6   C5   N2   C8    180.00   0.0  0
 21T  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 21T  CONST_08  C12  C13  C8   C9      0.00   0.0  0
 21T  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 21T  CONST_12  C13  C8   C9   C10     0.00   0.0  0
 21T  CONST_13  N2   C8   C9   C10   180.00   0.0  0
 21T  CONST_14  N2   C8   C13  C12   180.00   0.0  0
 21T  CONST_17  N1   C7   C6   C5      0.00   0.0  0
 21T  CONST_18  N1   N2   C5   C6      0.00   0.0  0
 21T  CONST_19  N2   N1   C7   C6      0.00   0.0  0
 21T  CONST_20  C8   N2   C5   C2      0.00   0.0  0
 21T  CONST_21  N1   N2   C5   C2    180.00   0.0  0
 21T  CONST_22  C7   C6   C5   C2    180.00   0.0  0
 21T  CONST_23  C14  C11  C10  C9    180.00   0.0  0
 21T  CONST_24  C14  C11  C12  C13   180.00   0.0  0
 21T  CONST_25  N2   C5   C6   C15   180.00   0.0  0
 21T  CONST_26  N1   C7   C6   C15   180.00   0.0  0
 21T  CONST_27  H9   C10  C9   C8    180.00   0.0  0
 21T  CONST_28  H10  C12  C13  C8    180.00   0.0  0
 21T  CONST_29  H11  C13  C8   C9    180.00   0.0  0
 21T  CONST_30  H8   C9   C10  C11   180.00   0.0  0
 21T  CONST_31  H7   C7   C6   C5    180.00   0.0  0
 21T  CONST_32  C6   C15  N3   C16   180.00   0.0  0
 21T  CONST_33  O3   C15  N3   C16     0.00   0.0  0
 21T  CONST_34  H24  N3   C15  C6      0.00   0.0  0
 21T  CONST_35  H23  O2   C14  C11   180.00   0.0  0
 21T  Var_01    N2   C5   C2   C1     98.24  30.0  2
 21T  Var_02    N3   C15  C6   C7     49.93  30.0  2
 21T  Var_03    O1   C14  C11  C10    -0.03  30.0  3
 21T  Var_04    H1   C1   C2   C5     57.90  30.0  3
 21T  Var_05    H4   C3   C2   C5   -169.73  30.0  3
 21T  Var_06    H20  C4   C2   C5    -66.13  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
 21T  chir_01  C16  N3   C24  C17  positiv
 21T  chir_02  C19  C25  C18  C20  positiv
 21T  chir_03  C21  C20  C23  C22  negativ
 21T  chir_04  C24  C23  C16  C25  positiv
 21T  chir_05  C17  C22  C16  C18  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
 21T  plan-1  C2   0.020
 21T  plan-1  C7   0.020
 21T  plan-1  C8   0.020
 21T  plan-1  C15  0.020
 21T  plan-1  C5   0.020
 21T  plan-1  C6   0.020
 21T  plan-1  N1   0.020
 21T  plan-1  N2   0.020
 21T  plan-1  H7   0.020
 21T  plan-2  C8   0.020
 21T  plan-2  C9   0.020
 21T  plan-2  C10  0.020
 21T  plan-2  C11  0.020
 21T  plan-2  C12  0.020
 21T  plan-2  C13  0.020
 21T  plan-2  C14  0.020
 21T  plan-2  N2   0.020
 21T  plan-2  H8   0.020
 21T  plan-2  H9   0.020
 21T  plan-2  H10  0.020
 21T  plan-2  H11  0.020
 21T  plan-3  C15  0.020
 21T  plan-3  C16  0.020
 21T  plan-3  C6   0.020
 21T  plan-3  O3   0.020
 21T  plan-3  N3   0.020
 21T  plan-3  H24  0.020
 21T  plan-4  C11  0.020
 21T  plan-4  C14  0.020
 21T  plan-4  O1   0.020
 21T  plan-4  O2   0.020
 21T  plan-4  H23  0.020

