# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:27:24 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=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
 2Q8  2Q8  4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide  ligand  51  26  .  2022-07-22  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_2Q8
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
 2Q8  O1   O  O     0  -0.433  -4.7368  -0.5252  -0.2638
 2Q8  C18  C  CR6   0   0.308  -3.6158  -1.0092  -0.2980
 2Q8  C19  C  C     0  -0.541  -3.3958  -2.4967  -0.4906
 2Q8  C1   C  CR6   0  -0.136  -2.1309  -3.0601   0.1764
 2Q8  C20  C  CH3   0  -0.643  -1.9632  -4.5238  -0.2245
 2Q8  C    C  CH3   0  -0.635  -2.2593  -2.9754   1.6991
 2Q8  C4   C  CR56  0  -0.176  -2.4105  -0.2192  -0.2065
 2Q8  C5   C  CR5   0   0.032  -2.2227   1.1909  -0.0629
 2Q8  C16  C  CH2   0  -0.511  -3.1854   2.3272  -0.0055
 2Q8  C15  C  CH2   0  -0.299  -2.4440   3.5845   0.4404
 2Q8  N2   N  NT    0  -0.418  -1.1943   3.7494  -0.2876
 2Q8  C17  C  CH3   0  -0.522  -0.6321   5.0684  -0.1013
 2Q8  C14  C  CH2   0  -0.313  -0.2229   2.7325   0.0778
 2Q8  C6   C  CR5   0   0.259  -0.8825   1.3993   0.0033
 2Q8  N    N  NR5   0  -0.661  -0.2358   0.1753  -0.0855
 2Q8  C3   C  CR56  0   0.377  -1.1628  -0.8103  -0.2114
 2Q8  C2   C  C     0  -0.482  -0.9002  -2.2688  -0.3024
 2Q8  C7   C  CR6   0   0.286   1.1634  -0.0073  -0.0304
 2Q8  C12  C  CR16  0  -0.264   1.8262  -0.6478  -1.0705
 2Q8  C11  C  CR16  0  -0.269   3.1954  -0.8363  -0.9993
 2Q8  C10  C  CR6   0  -0.033   3.9237  -0.3559   0.0857
 2Q8  C13  C  C     0   0.491   5.4017  -0.5935   0.1082
 2Q8  N1   N  NH2   0  -0.811   6.1256   0.2392   0.8694
 2Q8  O    O  O     0  -0.478   5.8980  -1.5064  -0.5371
 2Q8  C9   C  CR16  0  -0.281   3.2489   0.2897   1.1190
 2Q8  C8   C  CR16  0  -0.264   1.8746   0.4540   1.0696
 2Q8  H1   H  H     0   0.256  -4.2802  -3.0343  -0.1388
 2Q8  H2   H  H     0   0.269  -3.3384  -2.6665  -1.5739
 2Q8  H3   H  HCH3  0   0.232  -1.0690  -4.9533   0.2324
 2Q8  H4   H  HCH3  0   0.233  -2.8198  -5.1174   0.1004
 2Q8  H5   H  HCH3  0   0.228  -1.8702  -4.6330  -1.3067
 2Q8  H6   H  HCH3  0   0.232  -2.3782  -1.9509   2.0552
 2Q8  H7   H  HCH3  0   0.231  -3.1252  -3.5455   2.0412
 2Q8  H8   H  HCH3  0   0.231  -1.3751  -3.3919   2.1859
 2Q8  H9   H  HCH2  0   0.235  -3.6469   2.4896  -0.9841
 2Q8  H10  H  HCH2  0   0.239  -4.0007   2.1203   0.6899
 2Q8  H11  H  HCH2  0   0.240  -3.0681   4.4606   0.2562
 2Q8  H12  H  HCH2  0   0.199  -2.2707   3.5422   1.5294
 2Q8  H14  H  HCH3  0   0.195  -0.3606   5.2811   0.9444
 2Q8  H15  H  HCH3  0   0.234   0.2684   5.1804  -0.7076
 2Q8  H16  H  HCH3  0   0.238  -1.3469   5.8264  -0.4229
 2Q8  H17  H  HCH2  0   0.256   0.6263   2.7850  -0.6115
 2Q8  H18  H  HCH2  0   0.214   0.1852   2.9149   1.0887
 2Q8  H19  H  H     0   0.264  -0.0212  -2.5572   0.2811
 2Q8  H20  H  H     0   0.266  -0.6796  -2.5411  -1.3413
 2Q8  H21  H  HCR6  0   0.281   1.2786  -0.9918  -1.9380
 2Q8  H22  H  HCR6  0   0.272   3.7023  -1.3436  -1.8087
 2Q8  H23  H  HNH2  0   0.415   5.7416   1.0695   1.2852
 2Q8  H24  H  HNH2  0   0.407   7.1261   0.1308   0.9110
 2Q8  H25  H  HCR6  0   0.269   3.7747   0.6444   1.9955
 2Q8  H26  H  HCR6  0   0.284   1.3579   0.9209   1.8978

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
 2Q8  C    C1   single    1.530  0.020  1.530
 2Q8  O    C13  double    1.223  0.020  1.223
 2Q8  C20  C1   single    1.527  0.020  1.527
 2Q8  C1   C2   single    1.540  0.020  1.540
 2Q8  C1   C19  single    1.537  0.020  1.537
 2Q8  C11  C12  aromatic  1.384  0.020  1.384
 2Q8  C11  C10  aromatic  1.392  0.020  1.392
 2Q8  C12  C7   aromatic  1.390  0.020  1.390
 2Q8  C13  C10  single    1.497  0.020  1.497
 2Q8  C13  N1   single    1.341  0.020  1.341
 2Q8  C2   C3   single    1.485  0.020  1.485
 2Q8  C10  C9   aromatic  1.393  0.020  1.393
 2Q8  C19  C18  single    1.516  0.020  1.516
 2Q8  C7   N    single    1.412  0.020  1.412
 2Q8  C7   C8   aromatic  1.389  0.020  1.389
 2Q8  C3   N    aromatic  1.359  0.020  1.359
 2Q8  C3   C4   aromatic  1.381  0.020  1.381
 2Q8  C18  O1   double    1.222  0.020  1.222
 2Q8  C18  C4   single    1.444  0.020  1.444
 2Q8  N    C6   aromatic  1.387  0.020  1.387
 2Q8  C4   C5   aromatic  1.430  0.020  1.430
 2Q8  C9   C8   aromatic  1.385  0.020  1.385
 2Q8  C6   C5   aromatic  1.358  0.020  1.358
 2Q8  C6   C14  single    1.489  0.020  1.489
 2Q8  C5   C16  single    1.490  0.020  1.490
 2Q8  C14  N2   single    1.453  0.020  1.453
 2Q8  C15  C16  single    1.526  0.020  1.526
 2Q8  C15  N2   single    1.456  0.020  1.456
 2Q8  N2   C17  single    1.446  0.020  1.446
 2Q8  C19  H1   single    0.970  0.020  1.090
 2Q8  C19  H2   single    0.970  0.020  1.090
 2Q8  C20  H3   single    0.970  0.020  1.090
 2Q8  C20  H4   single    0.970  0.020  1.090
 2Q8  C20  H5   single    0.970  0.020  1.090
 2Q8  C    H6   single    0.970  0.020  1.090
 2Q8  C    H7   single    0.970  0.020  1.090
 2Q8  C    H8   single    0.970  0.020  1.090
 2Q8  C16  H9   single    0.970  0.020  1.090
 2Q8  C16  H10  single    0.970  0.020  1.090
 2Q8  C15  H11  single    0.970  0.020  1.090
 2Q8  C15  H12  single    0.970  0.020  1.090
 2Q8  C17  H14  single    0.970  0.020  1.090
 2Q8  C17  H15  single    0.970  0.020  1.090
 2Q8  C17  H16  single    0.970  0.020  1.090
 2Q8  C14  H17  single    0.970  0.020  1.090
 2Q8  C14  H18  single    0.970  0.020  1.090
 2Q8  C2   H19  single    0.970  0.020  1.090
 2Q8  C2   H20  single    0.970  0.020  1.090
 2Q8  C12  H21  single    0.930  0.020  1.080
 2Q8  C11  H22  single    0.930  0.020  1.080
 2Q8  N1   H23  single    0.860  0.020  1.020
 2Q8  N1   H24  single    0.860  0.020  1.020
 2Q8  C9   H25  single    0.930  0.020  1.080
 2Q8  C8   H26  single    0.930  0.020  1.080

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
 2Q8  C4   C18  C19  115.07  3.000
 2Q8  C4   C18  O1   123.19  3.000
 2Q8  C19  C18  O1   121.70  3.000
 2Q8  H2   C19  H1   106.49  3.000
 2Q8  H2   C19  C1   109.17  3.000
 2Q8  H1   C19  C1   110.23  3.000
 2Q8  H2   C19  C18  106.54  3.000
 2Q8  H1   C19  C18  108.93  3.000
 2Q8  C1   C19  C18  115.09  3.000
 2Q8  C2   C1   C    110.37  3.000
 2Q8  C2   C1   C20  108.86  3.000
 2Q8  C    C1   C20  108.87  3.000
 2Q8  C2   C1   C19  109.54  3.000
 2Q8  C20  C1   C19  109.14  3.000
 2Q8  C    C1   C19  110.02  3.000
 2Q8  H5   C20  H4   107.91  3.000
 2Q8  H5   C20  H3   107.79  3.000
 2Q8  H4   C20  H3   107.72  3.000
 2Q8  H5   C20  C1   111.44  3.000
 2Q8  H4   C20  C1   110.91  3.000
 2Q8  H3   C20  C1   110.92  3.000
 2Q8  H8   C    H7   107.66  3.000
 2Q8  H8   C    H6   107.51  3.000
 2Q8  H7   C    H6   107.55  3.000
 2Q8  H8   C    C1   110.77  3.000
 2Q8  H7   C    C1   110.45  3.000
 2Q8  H6   C    C1   112.70  3.000
 2Q8  C3   C4   C5   107.69  3.000
 2Q8  C5   C4   C18  130.96  3.000
 2Q8  C3   C4   C18  121.32  3.000
 2Q8  C6   C5   C16  121.24  3.000
 2Q8  C16  C5   C4   132.14  3.000
 2Q8  C6   C5   C4   106.61  3.000
 2Q8  H10  C16  H9   106.44  3.000
 2Q8  H10  C16  C15  109.45  3.000
 2Q8  H9   C16  C15  110.12  3.000
 2Q8  H10  C16  C5   111.25  3.000
 2Q8  H9   C16  C5   110.56  3.000
 2Q8  C15  C16  C5   109.00  3.000
 2Q8  H12  C15  H11  106.69  3.000
 2Q8  H12  C15  N2   111.29  3.000
 2Q8  H11  C15  N2   108.39  3.000
 2Q8  H12  C15  C16  109.45  3.000
 2Q8  H11  C15  C16  109.52  3.000
 2Q8  N2   C15  C16  111.36  3.000
 2Q8  C14  N2   C17  110.25  3.000
 2Q8  C17  N2   C15  111.89  3.000
 2Q8  C14  N2   C15  111.65  3.000
 2Q8  H16  C17  H15  107.81  3.000
 2Q8  H16  C17  H14  107.90  3.000
 2Q8  H15  C17  H14  107.71  3.000
 2Q8  H16  C17  N2   109.96  3.000
 2Q8  H15  C17  N2   110.05  3.000
 2Q8  H14  C17  N2   113.23  3.000
 2Q8  H18  C14  H17  106.35  3.000
 2Q8  H18  C14  C6   110.91  3.000
 2Q8  H17  C14  C6   110.79  3.000
 2Q8  H18  C14  N2   111.18  3.000
 2Q8  H17  C14  N2   109.07  3.000
 2Q8  C6   C14  N2   108.53  3.000
 2Q8  N    C6   C14  125.92  3.000
 2Q8  C14  C6   C5   125.23  3.000
 2Q8  N    C6   C5   108.76  3.000
 2Q8  C7   N    C3   125.85  3.000
 2Q8  C3   N    C6   109.14  3.000
 2Q8  C7   N    C6   125.00  3.000
 2Q8  C2   C3   N    126.69  3.000
 2Q8  N    C3   C4   107.79  3.000
 2Q8  C2   C3   C4   125.50  3.000
 2Q8  H20  C2   H19  106.16  3.000
 2Q8  H20  C2   C3   109.73  3.000
 2Q8  H19  C2   C3   111.62  3.000
 2Q8  H20  C2   C1   109.14  3.000
 2Q8  H19  C2   C1   109.94  3.000
 2Q8  C3   C2   C1   110.15  3.000
 2Q8  C8   C7   C12  120.11  3.000
 2Q8  C8   C7   N    119.69  3.000
 2Q8  C12  C7   N    120.19  3.000
 2Q8  H21  C12  C11  119.91  3.000
 2Q8  H21  C12  C7   120.34  3.000
 2Q8  C11  C12  C7   119.74  3.000
 2Q8  H22  C11  C10  119.99  3.000
 2Q8  H22  C11  C12  119.29  3.000
 2Q8  C10  C11  C12  120.70  3.000
 2Q8  C9   C10  C13  122.73  3.000
 2Q8  C9   C10  C11  118.99  3.000
 2Q8  C13  C10  C11  118.25  3.000
 2Q8  O    C13  N1   122.97  3.000
 2Q8  N1   C13  C10  116.30  3.000
 2Q8  O    C13  C10  120.74  3.000
 2Q8  H24  N1   H23  116.84  3.000
 2Q8  H24  N1   C13  119.53  3.000
 2Q8  H23  N1   C13  122.82  3.000
 2Q8  H25  C9   C8   118.18  3.000
 2Q8  H25  C9   C10  121.17  3.000
 2Q8  C8   C9   C10  120.62  3.000
 2Q8  H26  C8   C9   119.85  3.000
 2Q8  H26  C8   C7   120.34  3.000
 2Q8  C9   C8   C7   119.80  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
 2Q8  CONST_01  C7   N    C3   C4   180.00   0.0  0
 2Q8  CONST_02  C6   N    C3   C4     0.00   0.0  0
 2Q8  CONST_03  N    C6   C5   C4     0.00   0.0  0
 2Q8  CONST_04  N    C3   C4   C5     0.00   0.0  0
 2Q8  CONST_05  C7   N    C6   C5   180.00   0.0  0
 2Q8  CONST_06  C3   N    C6   C5     0.00   0.0  0
 2Q8  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 2Q8  CONST_10  C11  C12  C7   N    180.00   0.0  0
 2Q8  CONST_11  C9   C8   C7   N    180.00   0.0  0
 2Q8  CONST_14  C10  C11  C12  C7     0.00   0.0  0
 2Q8  CONST_15  C10  C9   C8   C7     0.00   0.0  0
 2Q8  CONST_16  C9   C10  C11  C12    0.00   0.0  0
 2Q8  CONST_17  C9   C8   C7   C12    0.00   0.0  0
 2Q8  CONST_18  C8   C7   C12  C11    0.00   0.0  0
 2Q8  CONST_19  C8   C9   C10  C11    0.00   0.0  0
 2Q8  CONST_20  C7   N    C6   C14    0.00   0.0  0
 2Q8  CONST_21  C7   N    C3   C2     0.00   0.0  0
 2Q8  CONST_22  C13  C10  C11  C12  180.00   0.0  0
 2Q8  CONST_23  C8   C9   C10  C13  180.00   0.0  0
 2Q8  CONST_24  H21  C12  C7   N      0.00   0.0  0
 2Q8  CONST_25  H26  C8   C7   N      0.00   0.0  0
 2Q8  CONST_26  H22  C11  C12  C7   180.00   0.0  0
 2Q8  CONST_27  H25  C9   C8   C7   180.00   0.0  0
 2Q8  CONST_28  H23  N1   C13  C10    0.00   0.0  0
 2Q8  CONST_29  H24  N1   C13  C10  180.00   0.0  0
 2Q8  Var_01    C2   C1   C19  C18  -54.90  30.0  1
 2Q8  Var_02    C3   C2   C1   C19   47.80  30.0  1
 2Q8  Var_03    C3   C4   C18  C19   -3.91  30.0  1
 2Q8  Var_04    N    C3   C2   C1   155.23  30.0  1
 2Q8  Var_05    C4   C18  C19  C1    32.28  30.0  1
 2Q8  Var_06    C15  C16  C5   C4   168.57  30.0  1
 2Q8  Var_07    N2   C14  C6   C5   -15.00  30.0  1
 2Q8  Var_08    N2   C15  C16  C5    46.51  30.0  1
 2Q8  Var_09    C14  N2   C15  C16  -68.83  30.0  1
 2Q8  Var_10    C6   C14  N2   C15   49.36  30.0  1
 2Q8  Var_11    O    C13  C10  C11  -22.73  30.0  2
 2Q8  Var_12    H6   C    C1   C19  -60.68  30.0  3
 2Q8  Var_13    H3   C20  C1   C19  179.83  30.0  3
 2Q8  Var_14    H14  C17  N2   C15   62.91  30.0  3

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
 2Q8  plan-1  N    0.020
 2Q8  plan-1  C7   0.020
 2Q8  plan-1  C12  0.020
 2Q8  plan-1  C11  0.020
 2Q8  plan-1  C10  0.020
 2Q8  plan-1  C13  0.020
 2Q8  plan-1  C9   0.020
 2Q8  plan-1  C8   0.020
 2Q8  plan-1  H21  0.020
 2Q8  plan-1  H22  0.020
 2Q8  plan-1  H25  0.020
 2Q8  plan-1  H26  0.020
 2Q8  plan-2  C18  0.020
 2Q8  plan-2  C4   0.020
 2Q8  plan-2  C5   0.020
 2Q8  plan-2  C16  0.020
 2Q8  plan-2  C14  0.020
 2Q8  plan-2  C6   0.020
 2Q8  plan-2  N    0.020
 2Q8  plan-2  C3   0.020
 2Q8  plan-2  C2   0.020
 2Q8  plan-2  C7   0.020
 2Q8  plan-3  C10  0.020
 2Q8  plan-3  C13  0.020
 2Q8  plan-3  N1   0.020
 2Q8  plan-3  O    0.020
 2Q8  plan-3  H23  0.020
 2Q8  plan-3  H24  0.020
 2Q8  plan-4  O1   0.020
 2Q8  plan-4  C18  0.020
 2Q8  plan-4  C19  0.020
 2Q8  plan-4  C4   0.020

