# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 19:33:23 2020
#   Inital geometry file: a 117 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@H]2CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c3c[nH]c4cccc1c34
#
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
 8P6  8P6  'None                     '  ligand  47  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8P6
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
 8P6  C1   C  CR16   0  -0.398   3.5058  -1.2057  -0.5319
 8P6  C10  C  CH1    0  -0.345  -0.4737   0.1495   0.6739
 8P6  C11  C  CH1    0  -0.202  -0.2941  -1.0894  -0.2349
 8P6  C12  C  CT     0  -0.173   1.0442  -1.8665   0.0021
 8P6  C13  C  CH1    0  -0.092  -1.7586   0.9189   0.3288
 8P6  C14  C  CT     0  -0.156  -3.0341   0.0431   0.3967
 8P6  C15  C  CH2    0  -0.428  -2.8207  -1.2053  -0.4588
 8P6  C16  C  CH2    0  -0.450  -1.5416  -1.9678  -0.1209
 8P6  C17  C  C1     0  -0.097  -4.2041   0.8777  -0.0594
 8P6  C18  C  CH3    0  -0.664   1.1615  -3.0016  -1.0171
 8P6  C19  C  CH3    0  -0.651   1.1103  -2.4552   1.4199
 8P6  C2   C  CR16   0  -0.261   4.5028  -0.2095  -0.5658
 8P6  C21  C  CH3    0  -0.651  -3.3110  -0.3264   1.8623
 8P6  C23  C  C2     0  -0.548  -5.0887   0.5669  -0.9973
 8P6  C3   C  CR16   0  -0.334   4.2562   1.1100  -0.2268
 8P6  C4   C  CR56   0   0.360   2.9506   1.4229   0.1547
 8P6  C5   C  CR56   0  -0.041   1.9653   0.4260   0.1849
 8P6  C6   C  CR6    0   0.182   2.2110  -0.9017  -0.1504
 8P6  C8   C  CR15   0  -0.107   1.0065   2.3345   0.7989
 8P6  C9   C  CR5    0   0.066   0.7417   1.0108   0.5920
 8P6  N25  N  N      1  -0.159  -1.6370   1.4923  -0.9673
 8P6  N7   N  NR15   0  -0.699   2.3354   2.5797   0.5397
 8P6  H1   H  HCR6   0   0.236   3.7844  -2.2140  -0.8104
 8P6  H2   H  HCH1   0   0.269  -0.5996  -0.1940   1.7070
 8P6  H3   H  HCH1   0   0.227  -0.2419  -0.7205  -1.2683
 8P6  H4   H  HCH1   0   0.298  -1.8669   1.7516   1.0315
 8P6  H5   H  HCH2   0   0.243  -3.6812  -1.8699  -0.3476
 8P6  H6   H  HCH2   0   0.234  -2.7900  -0.9211  -1.5151
 8P6  H7   H  HCH2   0   0.248  -1.4777  -2.8147  -0.8045
 8P6  H8   H  HCH2   0   0.225  -1.6126  -2.3934   0.8835
 8P6  H9   H  H      0   0.243  -4.3270   1.8166   0.4775
 8P6  H10  H  HCH3   0   0.229   1.1134  -2.6223  -2.0397
 8P6  H11  H  HCH3   0   0.236   2.1024  -3.5407  -0.9044
 8P6  H12  H  HCH3   0   0.237   0.3679  -3.7363  -0.8909
 8P6  H13  H  HCH3   0   0.231   0.3258  -3.1957   1.5852
 8P6  H14  H  HCH3   0   0.236   2.0673  -2.9559   1.5754
 8P6  H15  H  HCH3   0   0.233   1.0158  -1.6857   2.1877
 8P6  H16  H  HCR6   0   0.244   5.5029  -0.4922  -0.8693
 8P6  H17  H  HCH3   0   0.238  -3.4120   0.5678   2.4798
 8P6  H18  H  HCH3   0   0.246  -4.2444  -0.8858   1.9275
 8P6  H19  H  HCH3   0   0.240  -2.5303  -0.9442   2.3040
 8P6  H20  H  H      0   0.240  -5.9121   1.2318  -1.2247
 8P6  H21  H  H      0   0.237  -5.0378  -0.3497  -1.5712
 8P6  H25  H  HCR6   0   0.254   5.0414   1.8540  -0.2610
 8P6  H26  H  HCR5   0   0.278   0.3585   3.1441   1.0973
 8P6  H29  H  HNR5   0   0.406   2.7689   3.4854   0.6028
 8P6  C26  C  C     -1  -0.160  -1.5391   1.9464  -2.0326

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
 8P6  C26  N25  triple    1.162  0.020  1.162
 8P6  N7   C8   aromatic  1.376  0.020  1.376
 8P6  N7   C4   aromatic  1.366  0.020  1.366
 8P6  C8   C9   aromatic  1.366  0.020  1.366
 8P6  N25  C13  single    1.422  0.020  1.422
 8P6  C4   C3   aromatic  1.396  0.020  1.396
 8P6  C4   C5   aromatic  1.402  0.020  1.402
 8P6  C3   C2   aromatic  1.384  0.020  1.384
 8P6  C9   C5   aromatic  1.416  0.020  1.416
 8P6  C9   C10  single    1.492  0.020  1.492
 8P6  C13  C10  single    1.537  0.020  1.537
 8P6  C13  C14  single    1.549  0.020  1.549
 8P6  C17  C23  double    1.326  0.020  1.326
 8P6  C17  C14  single    1.508  0.020  1.508
 8P6  C5   C6   aromatic  1.391  0.020  1.391
 8P6  C2   C1   aromatic  1.410  0.020  1.410
 8P6  C10  C11  single    1.547  0.020  1.547
 8P6  C14  C15  single    1.528  0.020  1.528
 8P6  C14  C21  single    1.537  0.020  1.537
 8P6  C6   C1   aromatic  1.384  0.020  1.384
 8P6  C6   C12  single    1.522  0.020  1.522
 8P6  C15  C16  single    1.527  0.020  1.527
 8P6  C11  C12  single    1.566  0.020  1.566
 8P6  C11  C16  single    1.530  0.020  1.530
 8P6  C12  C18  single    1.530  0.020  1.530
 8P6  C12  C19  single    1.537  0.020  1.537
 8P6  C1   H1   single    0.930  0.020  1.080
 8P6  C10  H2   single    0.970  0.020  1.090
 8P6  C11  H3   single    0.970  0.020  1.090
 8P6  C13  H4   single    0.970  0.020  1.090
 8P6  C15  H5   single    0.970  0.020  1.090
 8P6  C15  H6   single    0.970  0.020  1.090
 8P6  C16  H7   single    0.970  0.020  1.090
 8P6  C16  H8   single    0.970  0.020  1.090
 8P6  C17  H9   single    0.930  0.020  1.080
 8P6  C18  H10  single    0.970  0.020  1.090
 8P6  C18  H11  single    0.970  0.020  1.090
 8P6  C18  H12  single    0.970  0.020  1.090
 8P6  C19  H13  single    0.970  0.020  1.090
 8P6  C19  H14  single    0.970  0.020  1.090
 8P6  C19  H15  single    0.970  0.020  1.090
 8P6  C2   H16  single    0.930  0.020  1.080
 8P6  C21  H17  single    0.970  0.020  1.090
 8P6  C21  H18  single    0.970  0.020  1.090
 8P6  C21  H19  single    0.970  0.020  1.090
 8P6  C23  H20  single    0.930  0.020  1.080
 8P6  C23  H21  single    0.930  0.020  1.080
 8P6  C3   H25  single    0.930  0.020  1.080
 8P6  C8   H26  single    0.930  0.020  1.080
 8P6  N7   H29  single    0.860  0.020  1.020

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
 8P6  H1   C1   C6   121.09  3.000
 8P6  H1   C1   C2   118.04  3.000
 8P6  C6   C1   C2   120.88  3.000
 8P6  H2   C10  C9   109.04  3.000
 8P6  H2   C10  C13  105.82  3.000
 8P6  C9   C10  C13  112.31  3.000
 8P6  H2   C10  C11  108.43  3.000
 8P6  C13  C10  C11  111.47  3.000
 8P6  C9   C10  C11  109.60  3.000
 8P6  H3   C11  C16  107.55  3.000
 8P6  H3   C11  C12  105.58  3.000
 8P6  C16  C11  C12  113.62  3.000
 8P6  H3   C11  C10  106.81  3.000
 8P6  C16  C11  C10  108.74  3.000
 8P6  C12  C11  C10  114.07  3.000
 8P6  C6   C12  C19  107.60  3.000
 8P6  C19  C12  C18  109.09  3.000
 8P6  C6   C12  C18  110.17  3.000
 8P6  C19  C12  C11  111.51  3.000
 8P6  C18  C12  C11  109.45  3.000
 8P6  C6   C12  C11  109.00  3.000
 8P6  H4   C13  N25  106.66  3.000
 8P6  H4   C13  C14  108.69  3.000
 8P6  N25  C13  C14  109.78  3.000
 8P6  H4   C13  C10  108.62  3.000
 8P6  C14  C13  C10  113.30  3.000
 8P6  N25  C13  C10  109.57  3.000
 8P6  C21  C14  C17  106.37  3.000
 8P6  C21  C14  C15  111.26  3.000
 8P6  C17  C14  C15  113.02  3.000
 8P6  C21  C14  C13  109.04  3.000
 8P6  C15  C14  C13  108.81  3.000
 8P6  C17  C14  C13  108.23  3.000
 8P6  H6   C15  H5   106.16  3.000
 8P6  H6   C15  C16  108.65  3.000
 8P6  H5   C15  C16  109.47  3.000
 8P6  H6   C15  C14  109.40  3.000
 8P6  H5   C15  C14  109.26  3.000
 8P6  C16  C15  C14  113.64  3.000
 8P6  H8   C16  H7   106.11  3.000
 8P6  H8   C16  C15  110.08  3.000
 8P6  H7   C16  C15  107.35  3.000
 8P6  H8   C16  C11  110.18  3.000
 8P6  H7   C16  C11  110.58  3.000
 8P6  C15  C16  C11  112.33  3.000
 8P6  H9   C17  C23  118.40  3.000
 8P6  H9   C17  C14  114.57  3.000
 8P6  C23  C17  C14  127.00  3.000
 8P6  H12  C18  H11  106.46  3.000
 8P6  H12  C18  H10  108.11  3.000
 8P6  H11  C18  H10  107.86  3.000
 8P6  H12  C18  C12  111.56  3.000
 8P6  H11  C18  C12  111.35  3.000
 8P6  H10  C18  C12  111.28  3.000
 8P6  H15  C19  H14  107.41  3.000
 8P6  H15  C19  H13  108.04  3.000
 8P6  H14  C19  H13  107.31  3.000
 8P6  H15  C19  C12  112.05  3.000
 8P6  H14  C19  C12  110.19  3.000
 8P6  H13  C19  C12  111.64  3.000
 8P6  H16  C2   C3   118.82  3.000
 8P6  H16  C2   C1   118.39  3.000
 8P6  C3   C2   C1   122.79  3.000
 8P6  H19  C21  H18  107.36  3.000
 8P6  H19  C21  H17  107.56  3.000
 8P6  H18  C21  H17  107.90  3.000
 8P6  H19  C21  C14  113.20  3.000
 8P6  H18  C21  C14  109.55  3.000
 8P6  H17  C21  C14  111.06  3.000
 8P6  H21  C23  H20  116.39  3.000
 8P6  H21  C23  C17  122.81  3.000
 8P6  H20  C23  C17  120.79  3.000
 8P6  H25  C3   C4   122.22  3.000
 8P6  H25  C3   C2   121.21  3.000
 8P6  C4   C3   C2   116.57  3.000
 8P6  N7   C4   C5   106.24  3.000
 8P6  C5   C4   C3   120.26  3.000
 8P6  N7   C4   C3   133.50  3.000
 8P6  C9   C5   C6   128.03  3.000
 8P6  C6   C5   C4   123.32  3.000
 8P6  C9   C5   C4   108.65  3.000
 8P6  C5   C6   C12  116.46  3.000
 8P6  C12  C6   C1   127.29  3.000
 8P6  C5   C6   C1   116.19  3.000
 8P6  H26  C8   N7   119.89  3.000
 8P6  H26  C8   C9   130.74  3.000
 8P6  N7   C8   C9   109.36  3.000
 8P6  C8   C9   C5   106.04  3.000
 8P6  C5   C9   C10  118.77  3.000
 8P6  C8   C9   C10  135.17  3.000
 8P6  C26  N25  C13  180.00  3.000
 8P6  H29  N7   C8   124.39  3.000
 8P6  H29  N7   C4   125.89  3.000
 8P6  C8   N7   C4   109.70  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
 8P6  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 8P6  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 8P6  CONST_03  C9   C5   C6   C1    180.00   0.0  0
 8P6  CONST_04  N7   C4   C3   C2    180.00   0.0  0
 8P6  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 8P6  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 8P6  CONST_07  C8   N7   C4   C3    180.00   0.0  0
 8P6  CONST_08  C9   C5   C4   C3    180.00   0.0  0
 8P6  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 8P6  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 8P6  CONST_11  C9   C8   N7   C4      0.00   0.0  0
 8P6  CONST_12  C8   C9   C5   C4      0.00   0.0  0
 8P6  CONST_13  C8   N7   C4   C5      0.00   0.0  0
 8P6  CONST_14  N7   C8   C9   C5      0.00   0.0  0
 8P6  CONST_15  N7   C4   C5   C6    180.00   0.0  0
 8P6  CONST_16  C8   C9   C5   C6    180.00   0.0  0
 8P6  CONST_17  N7   C4   C5   C9      0.00   0.0  0
 8P6  CONST_18  H25  C3   C2   C1    180.00   0.0  0
 8P6  CONST_19  H26  C8   C9   C10     0.00   0.0  0
 8P6  CONST_20  H1   C1   C6   C12     0.00   0.0  0
 8P6  CONST_21  H29  N7   C4   C3      0.00   0.0  0
 8P6  CONST_22  H16  C2   C3   C4    180.00   0.0  0
 8P6  Var_01    C11  C12  C6   C1   -152.96  30.0  1
 8P6  Var_02    C14  C15  C16  C11   -56.66  30.0  1
 8P6  Var_03    H10  C18  C12  C11    57.46  30.0  3
 8P6  Var_04    H13  C19  C12  C11    63.20  30.0  3
 8P6  Var_05    H20  C23  C17  C14   178.10   0.0  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
 8P6  chir_01  C10  C9   C13  C11  negativ
 8P6  chir_02  C11  C16  C12  C10  positiv
 8P6  chir_03  C13  N25  C14  C10  negativ
 8P6  chir_04  C14  C15  C17  C13  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
 8P6  plan-1  C14  0.020
 8P6  plan-1  C17  0.020
 8P6  plan-1  C23  0.020
 8P6  plan-1  H9   0.020
 8P6  plan-1  H20  0.020
 8P6  plan-1  H21  0.020
 8P6  plan-2  C1   0.020
 8P6  plan-2  C10  0.020
 8P6  plan-2  C12  0.020
 8P6  plan-2  C2   0.020
 8P6  plan-2  C3   0.020
 8P6  plan-2  C4   0.020
 8P6  plan-2  C5   0.020
 8P6  plan-2  C6   0.020
 8P6  plan-2  C8   0.020
 8P6  plan-2  C9   0.020
 8P6  plan-2  N7   0.020
 8P6  plan-2  H1   0.020
 8P6  plan-2  H16  0.020
 8P6  plan-2  H25  0.020
 8P6  plan-2  H26  0.020
 8P6  plan-2  H29  0.020

