# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:38:00 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
#
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
 79T  79T  2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide  ligand  56  32  .  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_79T
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
 79T  C4   C  CR16  0  -0.138  -4.5224   2.4845  -0.6531
 79T  C5   C  CR15  0  -0.463  -4.9769  -1.5932   0.1003
 79T  C6   C  CR15  0  -0.005  -6.3417  -1.5286   0.0337
 79T  N1   N  NR15  0  -0.653  -6.7319  -0.2478  -0.2141
 79T  C7   C  CR5   0   0.386  -1.2642   1.2451  -0.3149
 79T  C8   C  CR5   0   0.306   0.1773   1.3877  -0.3146
 79T  N2   N  NR5   0  -0.573  -1.9744   0.0869  -0.0841
 79T  C9   C  CR15  0  -0.321   0.9544   2.4167   0.1316
 79T  C10  C  CR15  0  -0.336   2.2883   2.0452  -0.1375
 79T  C11  C  CR5   0   0.402   2.2397   0.8129  -0.7340
 79T  C12  C  C1    0  -0.275   3.1976  -0.1075  -1.2645
 79T  N3   N  N     0  -0.452  -2.0275   2.2794  -0.5417
 79T  C13  C  C     0  -0.164   4.5279  -0.0986  -1.0530
 79T  C14  C  C     0   0.494   5.3015   0.9328  -0.2752
 79T  C15  C  CH3   0  -0.527   5.8220   2.0362   1.7757
 79T  N4   N  NT    0  -0.423   5.1431   0.9733   1.0518
 79T  N5   N  NS    0  -0.251   6.0229  -1.8065  -2.2664
 79T  C17  C  CSP   0   0.089   5.3408  -1.0428  -1.7354
 79T  O1   O  O     0  -0.467   6.0484   1.6796  -0.8908
 79T  C16  C  CH3   0  -0.533   4.3390   0.0492   1.8272
 79T  O    O  O     0  -0.436   0.9434   0.4333  -0.8560
 79T  C    C  CR56  0   0.019  -3.3063   1.8041  -0.4790
 79T  N    N  N     0  -0.428  -5.6778   1.8632  -0.5708
 79T  C1   C  CR56  0   0.386  -3.2892   0.4320  -0.2063
 79T  C2   C  CR56  0  -0.008  -4.5005  -0.2675  -0.1184
 79T  C3   C  CR56  0   0.422  -5.6352   0.5516  -0.3171
 79T  C18  C  CH1   0  -0.095  -1.5370  -1.2443   0.3513
 79T  C20  C  CH2   0  -0.441  -0.5223  -1.2136   1.4922
 79T  C21  C  CH2   0  -0.441  -0.2444  -2.6390   1.9657
 79T  C22  C  CH2   0  -0.432   0.2230  -3.5266   0.8172
 79T  C23  C  CH2   0  -0.443  -0.7974  -3.5399  -0.3157
 79T  C19  C  CH2   0  -0.438  -1.1003  -2.1286  -0.8127
 79T  H1   H  HCR6  0   0.262  -4.5327   3.5489  -0.8611
 79T  H2   H  HCR5  0   0.249  -4.4055  -2.4889   0.2791
 79T  H3   H  HCR5  0   0.290  -7.0705  -2.3141   0.1453
 79T  H4   H  HNR5  0   0.413  -7.6845   0.0635  -0.3142
 79T  H5   H  HCR5  0   0.282   0.6084   3.3198   0.6061
 79T  H6   H  HCR5  0   0.287   3.1675   2.6313   0.0733
 79T  H7   H  H     0   0.319   2.7917  -0.8847  -1.9034
 79T  H10  H  HCH3  0   0.251   5.4962   3.0197   1.4364
 79T  H11  H  HCH3  0   0.257   5.5858   1.9460   2.8319
 79T  H12  H  HCH3  0   0.256   6.9031   1.9711   1.6563
 79T  H13  H  HCH3  0   0.250   3.4040   0.5098   2.1499
 79T  H14  H  HCH3  0   0.264   4.1099  -0.8469   1.2592
 79T  H15  H  HCH3  0   0.270   4.8956  -0.2551   2.7119
 79T  H16  H  HCH1  0   0.258  -2.4377  -1.6904   0.7781
 79T  H17  H  HCH2  0   0.228   0.4217  -0.7667   1.1794
 79T  H18  H  HCH2  0   0.254  -0.9111  -0.6066   2.3130
 79T  H19  H  HCH2  0   0.242   0.5029  -2.6151   2.7611
 79T  H20  H  HCH2  0   0.222  -1.1534  -3.0622   2.4064
 79T  H21  H  HCH2  0   0.211   1.1844  -3.1604   0.4398
 79T  H22  H  HCH2  0   0.237   0.3997  -4.5425   1.1771
 79T  H23  H  HCH2  0   0.241  -0.4398  -4.1500  -1.1476
 79T  H24  H  HCH2  0   0.219  -1.7233  -4.0092   0.0362
 79T  H25  H  HCH2  0   0.246  -1.8891  -2.1544  -1.5689
 79T  H26  H  HCH2  0   0.235  -0.2140  -1.7112  -1.2936

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
 79T  N5   C17  triple    1.153  0.020  1.153
 79T  C17  C13  single    1.421  0.020  1.421
 79T  C16  N4   single    1.450  0.020  1.450
 79T  C13  C12  double    1.347  0.020  1.347
 79T  C13  C14  single    1.506  0.020  1.506
 79T  N4   C15  single    1.454  0.020  1.454
 79T  N4   C14  single    1.337  0.020  1.337
 79T  C12  C11  single    1.430  0.020  1.430
 79T  C14  O1   double    1.223  0.020  1.223
 79T  C11  C10  aromatic  1.370  0.020  1.370
 79T  C11  O    aromatic  1.356  0.020  1.356
 79T  C10  C9   aromatic  1.411  0.020  1.411
 79T  O    C8   aromatic  1.338  0.020  1.338
 79T  C9   C8   aromatic  1.365  0.020  1.365
 79T  C8   C7   single    1.449  0.020  1.449
 79T  C7   N3   aromatic  1.305  0.020  1.305
 79T  C7   N2   aromatic  1.378  0.020  1.378
 79T  N3   C    aromatic  1.366  0.020  1.366
 79T  C19  C23  single    1.527  0.020  1.527
 79T  C19  C18  single    1.526  0.020  1.526
 79T  C23  C22  single    1.525  0.020  1.525
 79T  N2   C18  single    1.467  0.020  1.467
 79T  N2   C1   aromatic  1.365  0.020  1.365
 79T  C18  C20  single    1.527  0.020  1.527
 79T  C    C4   aromatic  1.404  0.020  1.404
 79T  C    C1   aromatic  1.399  0.020  1.399
 79T  C4   N    aromatic  1.314  0.020  1.314
 79T  C1   C2   aromatic  1.402  0.020  1.402
 79T  C22  C21  single    1.525  0.020  1.525
 79T  C20  C21  single    1.528  0.020  1.528
 79T  N    C3   aromatic  1.337  0.020  1.337
 79T  C2   C3   aromatic  1.413  0.020  1.413
 79T  C2   C5   aromatic  1.426  0.020  1.426
 79T  C3   N1   aromatic  1.361  0.020  1.361
 79T  C5   C6   aromatic  1.368  0.020  1.368
 79T  N1   C6   aromatic  1.362  0.020  1.362
 79T  C4   H1   single    0.930  0.020  1.080
 79T  C5   H2   single    0.930  0.020  1.080
 79T  C6   H3   single    0.930  0.020  1.080
 79T  N1   H4   single    0.860  0.020  1.020
 79T  C9   H5   single    0.930  0.020  1.080
 79T  C10  H6   single    0.930  0.020  1.080
 79T  C12  H7   single    0.930  0.020  1.080
 79T  C15  H10  single    0.970  0.020  1.090
 79T  C15  H11  single    0.970  0.020  1.090
 79T  C15  H12  single    0.970  0.020  1.090
 79T  C16  H13  single    0.970  0.020  1.090
 79T  C16  H14  single    0.970  0.020  1.090
 79T  C16  H15  single    0.970  0.020  1.090
 79T  C18  H16  single    0.970  0.020  1.090
 79T  C20  H17  single    0.970  0.020  1.090
 79T  C20  H18  single    0.970  0.020  1.090
 79T  C21  H19  single    0.970  0.020  1.090
 79T  C21  H20  single    0.970  0.020  1.090
 79T  C22  H21  single    0.970  0.020  1.090
 79T  C22  H22  single    0.970  0.020  1.090
 79T  C23  H23  single    0.970  0.020  1.090
 79T  C23  H24  single    0.970  0.020  1.090
 79T  C19  H25  single    0.970  0.020  1.090
 79T  C19  H26  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
 79T  H1   C4   N    117.87  3.000
 79T  H1   C4   C    120.50  3.000
 79T  N    C4   C    121.63  3.000
 79T  H2   C5   C2   128.41  3.000
 79T  H2   C5   C6   125.20  3.000
 79T  C2   C5   C6   106.38  3.000
 79T  H3   C6   N1   120.72  3.000
 79T  H3   C6   C5   129.45  3.000
 79T  N1   C6   C5   109.83  3.000
 79T  H4   N1   C3   124.96  3.000
 79T  H4   N1   C6   125.44  3.000
 79T  C3   N1   C6   109.59  3.000
 79T  N3   C7   N2   113.19  3.000
 79T  N2   C7   C8   126.56  3.000
 79T  N3   C7   C8   120.25  3.000
 79T  O    C8   C9   110.13  3.000
 79T  C9   C8   C7   129.87  3.000
 79T  O    C8   C7   119.96  3.000
 79T  C18  N2   C1   122.90  3.000
 79T  C1   N2   C7   105.60  3.000
 79T  C18  N2   C7   131.19  3.000
 79T  H5   C9   C10  127.49  3.000
 79T  H5   C9   C8   126.39  3.000
 79T  C10  C9   C8   106.11  3.000
 79T  H6   C10  C11  127.12  3.000
 79T  H6   C10  C9   126.23  3.000
 79T  C11  C10  C9   106.65  3.000
 79T  O    C11  C12  115.25  3.000
 79T  O    C11  C10  108.96  3.000
 79T  C12  C11  C10  135.77  3.000
 79T  H7   C12  C13  117.82  3.000
 79T  H7   C12  C11  115.40  3.000
 79T  C13  C12  C11  126.78  3.000
 79T  C    N3   C7   105.29  3.000
 79T  C17  C13  C14  114.17  3.000
 79T  C14  C13  C12  126.37  3.000
 79T  C17  C13  C12  119.03  3.000
 79T  O1   C14  N4   123.62  3.000
 79T  O1   C14  C13  118.18  3.000
 79T  N4   C14  C13  118.20  3.000
 79T  H12  C15  H11  108.50  3.000
 79T  H12  C15  H10  108.44  3.000
 79T  H11  C15  H10  108.21  3.000
 79T  H12  C15  N4   111.41  3.000
 79T  H11  C15  N4   108.78  3.000
 79T  H10  C15  N4   111.41  3.000
 79T  C16  N4   C15  117.30  3.000
 79T  C15  N4   C14  117.45  3.000
 79T  C16  N4   C14  125.25  3.000
 79T  N5   C17  C13  180.00  3.000
 79T  H15  C16  H14  107.60  3.000
 79T  H15  C16  H13  108.41  3.000
 79T  H14  C16  H13  108.81  3.000
 79T  H15  C16  N4   109.22  3.000
 79T  H14  C16  N4   111.31  3.000
 79T  H13  C16  N4   111.37  3.000
 79T  C11  O    C8   108.13  3.000
 79T  C1   C    N3   109.81  3.000
 79T  C1   C    C4   120.66  3.000
 79T  N3   C    C4   129.53  3.000
 79T  C3   N    C4   116.59  3.000
 79T  C2   C1   C    119.42  3.000
 79T  C2   C1   N2   134.49  3.000
 79T  C    C1   N2   106.09  3.000
 79T  C3   C2   C1   113.31  3.000
 79T  C3   C2   C5   106.99  3.000
 79T  C1   C2   C5   139.70  3.000
 79T  C2   C3   N    128.39  3.000
 79T  C2   C3   N1   107.20  3.000
 79T  N    C3   N1   124.40  3.000
 79T  H16  C18  C19  107.31  3.000
 79T  H16  C18  C20  105.33  3.000
 79T  C19  C18  C20  113.05  3.000
 79T  H16  C18  N2   103.93  3.000
 79T  C20  C18  N2   113.67  3.000
 79T  C19  C18  N2   112.63  3.000
 79T  H18  C20  H17  107.22  3.000
 79T  H18  C20  C21  110.51  3.000
 79T  H17  C20  C21  108.29  3.000
 79T  H18  C20  C18  109.64  3.000
 79T  H17  C20  C18  111.67  3.000
 79T  C21  C20  C18  109.49  3.000
 79T  H20  C21  H19  106.47  3.000
 79T  H20  C21  C22  109.42  3.000
 79T  H19  C21  C22  110.59  3.000
 79T  H20  C21  C20  109.53  3.000
 79T  H19  C21  C20  109.26  3.000
 79T  C22  C21  C20  111.43  3.000
 79T  H22  C22  H21  106.40  3.000
 79T  H22  C22  C23  110.18  3.000
 79T  H21  C22  C23  109.52  3.000
 79T  H22  C22  C21  110.05  3.000
 79T  H21  C22  C21  109.50  3.000
 79T  C23  C22  C21  111.07  3.000
 79T  H24  C23  H23  106.38  3.000
 79T  H24  C23  C19  109.44  3.000
 79T  H23  C23  C19  109.48  3.000
 79T  H24  C23  C22  109.30  3.000
 79T  H23  C23  C22  110.60  3.000
 79T  C19  C23  C22  111.51  3.000
 79T  H26  C19  H25  106.87  3.000
 79T  H26  C19  C23  109.63  3.000
 79T  H25  C19  C23  110.28  3.000
 79T  H26  C19  C18  110.30  3.000
 79T  H25  C19  C18  109.57  3.000
 79T  C23  C19  C18  110.13  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
 79T  CONST_01  C7   N3   C    C4    180.00   0.0  0
 79T  CONST_02  N2   C1   C    C4    180.00   0.0  0
 79T  CONST_03  C2   C1   C    C4      0.00   0.0  0
 79T  CONST_04  C2   C3   N    C4      0.00   0.0  0
 79T  CONST_05  N1   C3   N    C4    180.00   0.0  0
 79T  CONST_06  N2   C1   C2   C5      0.00   0.0  0
 79T  CONST_07  C    C1   C2   C5    180.00   0.0  0
 79T  CONST_08  N    C3   C2   C5    180.00   0.0  0
 79T  CONST_09  N1   C3   C2   C5      0.00   0.0  0
 79T  CONST_10  C3   N1   C6   C5      0.00   0.0  0
 79T  CONST_11  C1   C2   C5   C6    180.00   0.0  0
 79T  CONST_12  C3   C2   C5   C6      0.00   0.0  0
 79T  CONST_13  N    C3   N1   C6    180.00   0.0  0
 79T  CONST_14  C2   C3   N1   C6      0.00   0.0  0
 79T  CONST_15  C1   C2   C3   N1    180.00   0.0  0
 79T  CONST_16  C2   C5   C6   N1      0.00   0.0  0
 79T  CONST_17  C11  O    C8   C7    180.00   0.0  0
 79T  CONST_18  C10  C9   C8   C7    180.00   0.0  0
 79T  CONST_19  C1   C    N3   C7      0.00   0.0  0
 79T  CONST_20  C    C1   N2   C7      0.00   0.0  0
 79T  CONST_21  C2   C1   N2   C7    180.00   0.0  0
 79T  CONST_22  C10  C11  O    C8      0.00   0.0  0
 79T  CONST_23  C11  C10  C9   C8      0.00   0.0  0
 79T  CONST_24  C    N3   C7   C8    180.00   0.0  0
 79T  CONST_25  C1   N2   C7   C8    180.00   0.0  0
 79T  CONST_28  C    N3   C7   N2      0.00   0.0  0
 79T  CONST_29  N3   C    C1   N2      0.00   0.0  0
 79T  CONST_30  C3   C2   C1   N2    180.00   0.0  0
 79T  CONST_31  O    C11  C10  C9      0.00   0.0  0
 79T  CONST_32  C11  O    C8   C9      0.00   0.0  0
 79T  CONST_34  O    C8   C9   C10     0.00   0.0  0
 79T  CONST_36  C1   N2   C7   N3      0.00   0.0  0
 79T  CONST_37  N    C4   C    N3    180.00   0.0  0
 79T  CONST_38  C2   C1   C    N3    180.00   0.0  0
 79T  CONST_39  C3   N    C4   C       0.00   0.0  0
 79T  CONST_40  C3   C2   C1   C       0.00   0.0  0
 79T  CONST_41  C1   C    C4   N       0.00   0.0  0
 79T  CONST_42  C1   C2   C3   N       0.00   0.0  0
 79T  CONST_43  C18  N2   C7   C8      0.00   0.0  0
 79T  CONST_44  C18  N2   C7   N3    180.00   0.0  0
 79T  CONST_45  C18  N2   C1   C     180.00   0.0  0
 79T  CONST_46  C18  N2   C1   C2      0.00   0.0  0
 79T  CONST_47  C12  C11  O    C8    180.00   0.0  0
 79T  CONST_48  C12  C11  C10  C9    180.00   0.0  0
 79T  CONST_49  H4   N1   C6   C5    180.00   0.0  0
 79T  CONST_50  H2   C5   C6   N1    180.00   0.0  0
 79T  CONST_51  H5   C9   C8   C7      0.00   0.0  0
 79T  CONST_52  H6   C10  C9   C8    180.00   0.0  0
 79T  CONST_53  H1   C4   C    N3      0.00   0.0  0
 79T  CONST_54  H3   C6   C5   C2    180.00   0.0  0
 79T  CONST_55  C16  N4   C14  C13     0.00   0.0  0
 79T  CONST_56  C15  N4   C14  C13   180.00   0.0  0
 79T  CONST_57  O1   C14  N4   C15     0.00   0.0  0
 79T  CONST_58  C16  N4   C14  O1    180.00   0.0  0
 79T  Var_01    C22  C23  C19  C18   -54.55  30.0  1
 79T  Var_02    C22  C21  C20  C18    55.84  30.0  1
 79T  Var_03    C23  C22  C21  C20   -56.82  30.0  1
 79T  Var_04    C19  C23  C22  C21    56.00  30.0  1
 79T  Var_05    C13  C12  C11  C10    15.46  30.0  2
 79T  Var_06    C17  C13  C12  C11  -175.87   0.0  2
 79T  Var_07    N4   C14  C13  C12    70.13  30.0  2
 79T  Var_08    H13  C16  N4   C14  -105.05  30.0  3
 79T  Var_09    H10  C15  N4   C14    59.90  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
 79T  chir_01  C18  C19  N2  C20  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
 79T  plan-1  C7   0.020
 79T  plan-1  C8   0.020
 79T  plan-1  C9   0.020
 79T  plan-1  C10  0.020
 79T  plan-1  C11  0.020
 79T  plan-1  C12  0.020
 79T  plan-1  O    0.020
 79T  plan-1  H5   0.020
 79T  plan-1  H6   0.020
 79T  plan-2  C4   0.020
 79T  plan-2  C5   0.020
 79T  plan-2  C6   0.020
 79T  plan-2  N1   0.020
 79T  plan-2  C7   0.020
 79T  plan-2  C8   0.020
 79T  plan-2  N2   0.020
 79T  plan-2  N3   0.020
 79T  plan-2  C    0.020
 79T  plan-2  N    0.020
 79T  plan-2  C1   0.020
 79T  plan-2  C2   0.020
 79T  plan-2  C3   0.020
 79T  plan-2  C18  0.020
 79T  plan-2  H1   0.020
 79T  plan-2  H2   0.020
 79T  plan-2  H3   0.020
 79T  plan-2  H4   0.020
 79T  plan-3  C13  0.020
 79T  plan-3  C14  0.020
 79T  plan-3  C15  0.020
 79T  plan-3  N4   0.020
 79T  plan-3  O1   0.020
 79T  plan-3  C16  0.020
 79T  plan-4  C11  0.020
 79T  plan-4  C12  0.020
 79T  plan-4  C13  0.020
 79T  plan-4  C14  0.020
 79T  plan-4  C17  0.020
 79T  plan-4  H7   0.020

