# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:02:08 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
#
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
 RTH  RTH  6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine  ligand  43  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RTH
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
 RTH  C4    C  CR16  0  -0.385   1.0149   1.5497  -0.5080
 RTH  C5    C  CR66  0   0.081   2.2911   0.9685  -0.4049
 RTH  C6    C  CR66  0   0.203   2.5325  -0.0553   0.5408
 RTH  C8    C  CR6   0   0.443   4.7318  -0.2672  -0.0814
 RTH  C10   C  CR16  0  -0.184   3.3837   1.3566  -1.2234
 RTH  C13   C  CR16  0  -0.308  -3.7660   1.6627  -0.0325
 RTH  C15   C  CR16  0  -0.246  -2.6862   3.7981   0.1092
 RTH  C20   C  CT    0  -0.313  -2.3556  -3.0711  -0.2171
 RTH  C21   C  CH3   0  -0.627  -0.9531  -3.5068   0.2256
 RTH  C22   C  CH3   0  -0.634  -2.5980  -3.4925  -1.6725
 RTH  C23   C  CH3   0  -0.635  -3.4092  -3.7197   0.6895
 RTH  C19   C  CSP   0   0.205  -2.4508  -1.6125  -0.1155
 RTH  C12   C  CR6   0  -0.136  -2.5312   1.0130   0.0614
 RTH  C14   C  CR16  0  -0.258  -3.8464   3.0444  -0.0075
 RTH  C16   C  CR16  0  -0.301  -1.4575   3.1633   0.2100
 RTH  C11   C  CR6   0   0.074  -1.3534   1.7735   0.1931
 RTH  C1    C  CR6   0   0.014  -0.0236   1.1389   0.2980
 RTH  C9    C  CR16  0  -0.377   4.5903   0.7571  -1.0714
 RTH  N17   N  NH2   0  -0.835   5.9443  -0.8404   0.1024
 RTH  N7    N  N     0  -0.505   3.7371  -0.6538   0.6847
 RTH  C3    C  CR16  0  -0.296   1.4603  -0.4588   1.3663
 RTH  C2    C  CR16  0  -0.276   0.2256   0.1206   1.2461
 RTH  H4    H  HCR6  0   0.255   0.8562   2.3239  -1.2510
 RTH  H10   H  HCR6  0   0.268   3.2474   2.1335  -1.9658
 RTH  H13   H  HCR6  0   0.256  -4.6646   1.0690  -0.1388
 RTH  H15   H  HCR6  0   0.261  -2.7367   4.8787   0.1303
 RTH  H21   H  HCH3  0   0.232  -0.7729  -3.2477   1.2688
 RTH  H21A  H  HCH3  0   0.232  -0.8510  -4.5885   0.1218
 RTH  H21B  H  HCH3  0   0.234  -0.1795  -3.0290  -0.3760
 RTH  H22   H  HCH3  0   0.234  -1.8622  -3.0454  -2.3418
 RTH  H22A  H  HCH3  0   0.234  -2.5217  -4.5778  -1.7613
 RTH  H22B  H  HCH3  0   0.234  -3.5915  -3.1960  -2.0109
 RTH  H23   H  HCH3  0   0.234  -4.4176  -3.4209   0.4018
 RTH  H23A  H  HCH3  0   0.234  -3.3424  -4.8065   0.6116
 RTH  H23B  H  HCH3  0   0.234  -3.2566  -3.4461   1.7342
 RTH  H14   H  HCR6  0   0.261  -4.8104   3.5299  -0.0831
 RTH  H16   H  HCR6  0   0.258  -0.5590   3.7572   0.3222
 RTH  H9    H  HCR6  0   0.274   5.4374   1.0386  -1.6834
 RTH  HN17  H  HNH2  0   0.388   5.9902  -1.6858   0.6459
 RTH  HN1A  H  HNH2  0   0.398   6.6526  -0.7341  -0.6025
 RTH  H3    H  HCR6  0   0.249   1.6316  -1.2346   2.1019
 RTH  H2    H  HCR6  0   0.251  -0.5731  -0.2006   1.9015
 RTH  C18   C  CSP   0   0.077  -2.4872  -0.4105  -0.0236

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
 RTH  C5   C4    aromatic  1.406  0.020  1.406
 RTH  C4   C1    aromatic  1.377  0.020  1.377
 RTH  C4   H4    single    0.930  0.020  1.080
 RTH  C6   C5    aromatic  1.414  0.020  1.414
 RTH  C10  C5    aromatic  1.419  0.020  1.419
 RTH  N7   C6    aromatic  1.353  0.020  1.353
 RTH  C6   C3    aromatic  1.412  0.020  1.412
 RTH  N17  C8    single    1.354  0.020  1.354
 RTH  C8   N7    aromatic  1.314  0.020  1.314
 RTH  C8   C9    aromatic  1.432  0.020  1.432
 RTH  C9   C10   aromatic  1.356  0.020  1.356
 RTH  C10  H10   single    0.930  0.020  1.080
 RTH  C12  C13   aromatic  1.398  0.020  1.398
 RTH  C13  C14   aromatic  1.384  0.020  1.384
 RTH  C13  H13   single    0.930  0.020  1.080
 RTH  C16  C15   aromatic  1.387  0.020  1.387
 RTH  C15  C14   aromatic  1.388  0.020  1.388
 RTH  C15  H15   single    0.930  0.020  1.080
 RTH  C21  C20   single    1.534  0.020  1.534
 RTH  C22  C20   single    1.534  0.020  1.534
 RTH  C23  C20   single    1.534  0.020  1.534
 RTH  C20  C19   single    1.465  0.020  1.465
 RTH  C21  H21   single    0.970  0.020  1.090
 RTH  C21  H21A  single    0.970  0.020  1.090
 RTH  C21  H21B  single    0.970  0.020  1.090
 RTH  C22  H22   single    0.970  0.020  1.090
 RTH  C22  H22A  single    0.970  0.020  1.090
 RTH  C22  H22B  single    0.970  0.020  1.090
 RTH  C23  H23   single    0.970  0.020  1.090
 RTH  C23  H23A  single    0.970  0.020  1.090
 RTH  C23  H23B  single    0.970  0.020  1.090
 RTH  C19  C18   triple    1.206  0.020  1.206
 RTH  C18  C12   single    1.427  0.020  1.427
 RTH  C11  C12   aromatic  1.408  0.020  1.408
 RTH  C14  H14   single    0.930  0.020  1.080
 RTH  C11  C16   aromatic  1.394  0.020  1.394
 RTH  C16  H16   single    0.930  0.020  1.080
 RTH  C1   C11   single    1.477  0.020  1.477
 RTH  C2   C1    aromatic  1.414  0.020  1.414
 RTH  C9   H9    single    0.930  0.020  1.080
 RTH  N17  HN17  single    0.890  0.020  1.040
 RTH  N17  HN1A  single    0.890  0.020  1.040
 RTH  C3   C2    aromatic  1.369  0.020  1.369
 RTH  C3   H3    single    0.930  0.020  1.080
 RTH  C2   H2    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
 RTH  H4    C4   C1    120.23  3.000
 RTH  H4    C4   C5    118.55  3.000
 RTH  C1    C4   C5    121.21  3.000
 RTH  C10   C5   C6    116.88  3.000
 RTH  C10   C5   C4    122.91  3.000
 RTH  C6    C5   C4    120.20  3.000
 RTH  C3    C6   N7    119.18  3.000
 RTH  C3    C6   C5    117.92  3.000
 RTH  N7    C6   C5    122.91  3.000
 RTH  N7    C8   N17   118.32  3.000
 RTH  N7    C8   C9    122.62  3.000
 RTH  N17   C8   C9    119.04  3.000
 RTH  H10   C10  C9    120.39  3.000
 RTH  H10   C10  C5    119.64  3.000
 RTH  C9    C10  C5    119.97  3.000
 RTH  H13   C13  C14   120.07  3.000
 RTH  H13   C13  C12   119.01  3.000
 RTH  C14   C13  C12   120.91  3.000
 RTH  H15   C15  C16   119.81  3.000
 RTH  H15   C15  C14   120.32  3.000
 RTH  C16   C15  C14   119.87  3.000
 RTH  C19   C20  C23   109.59  3.000
 RTH  C19   C20  C22   109.20  3.000
 RTH  C23   C20  C22   109.63  3.000
 RTH  C19   C20  C21   108.79  3.000
 RTH  C23   C20  C21   109.72  3.000
 RTH  C22   C20  C21   109.88  3.000
 RTH  H21B  C21  H21A  108.39  3.000
 RTH  H21B  C21  H21   107.85  3.000
 RTH  H21A  C21  H21   108.13  3.000
 RTH  H21B  C21  C20   111.42  3.000
 RTH  H21A  C21  C20   109.85  3.000
 RTH  H21   C21  C20   111.09  3.000
 RTH  H22B  C22  H22A  107.99  3.000
 RTH  H22B  C22  H22   108.22  3.000
 RTH  H22A  C22  H22   108.09  3.000
 RTH  H22B  C22  C20   111.32  3.000
 RTH  H22A  C22  C20   109.83  3.000
 RTH  H22   C22  C20   111.28  3.000
 RTH  H23B  C23  H23A  108.03  3.000
 RTH  H23B  C23  H23   108.27  3.000
 RTH  H23A  C23  H23   108.09  3.000
 RTH  H23B  C23  C20   111.34  3.000
 RTH  H23A  C23  C20   109.68  3.000
 RTH  H23   C23  C20   111.31  3.000
 RTH  C18   C19  C20   180.00  3.000
 RTH  C11   C12  C18   121.24  3.000
 RTH  C11   C12  C13   119.60  3.000
 RTH  C18   C12  C13   119.13  3.000
 RTH  H14   C14  C15   120.45  3.000
 RTH  H14   C14  C13   119.89  3.000
 RTH  C15   C14  C13   119.66  3.000
 RTH  H16   C16  C11   119.09  3.000
 RTH  H16   C16  C15   119.45  3.000
 RTH  C11   C16  C15   121.45  3.000
 RTH  C1    C11  C16   119.65  3.000
 RTH  C1    C11  C12   121.85  3.000
 RTH  C16   C11  C12   118.50  3.000
 RTH  C2    C1   C11   121.05  3.000
 RTH  C2    C1   C4    118.33  3.000
 RTH  C11   C1   C4    120.60  3.000
 RTH  H9    C9   C10   121.20  3.000
 RTH  H9    C9   C8    119.99  3.000
 RTH  C10   C9   C8    118.80  3.000
 RTH  HN1A  N17  HN17  115.83  3.000
 RTH  HN1A  N17  C8    119.43  3.000
 RTH  HN17  N17  C8    118.04  3.000
 RTH  C8    N7   C6    118.82  3.000
 RTH  H3    C3   C2    120.37  3.000
 RTH  H3    C3   C6    118.80  3.000
 RTH  C2    C3   C6    120.83  3.000
 RTH  H2    C2   C3    119.14  3.000
 RTH  H2    C2   C1    119.34  3.000
 RTH  C3    C2   C1    121.52  3.000
 RTH  C12   C18  C19   180.00  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
 RTH  CONST_01  N7    C6   C5   C4    180.00   0.0  0
 RTH  CONST_02  C3    C6   C5   C4      0.00   0.0  0
 RTH  CONST_03  C9    C10  C5   C4    180.00   0.0  0
 RTH  CONST_06  C3    C2   C1   C4      0.00   0.0  0
 RTH  CONST_07  C11   C1   C4   C5    180.00   0.0  0
 RTH  CONST_08  C2    C1   C4   C5      0.00   0.0  0
 RTH  CONST_09  C8    N7   C6   C5      0.00   0.0  0
 RTH  CONST_10  C2    C3   C6   C5      0.00   0.0  0
 RTH  CONST_11  C8    C9   C10  C5      0.00   0.0  0
 RTH  CONST_12  C1    C4   C5   C6      0.00   0.0  0
 RTH  CONST_13  C9    C10  C5   C6      0.00   0.0  0
 RTH  CONST_14  C9    C8   N7   C6      0.00   0.0  0
 RTH  CONST_15  C1    C2   C3   C6      0.00   0.0  0
 RTH  CONST_16  C3    C6   N7   C8    180.00   0.0  0
 RTH  CONST_17  C1    C4   C5   C10   180.00   0.0  0
 RTH  CONST_18  N7    C6   C5   C10     0.00   0.0  0
 RTH  CONST_19  C3    C6   C5   C10   180.00   0.0  0
 RTH  CONST_20  N7    C8   C9   C10     0.00   0.0  0
 RTH  CONST_21  C16   C11  C12  C13     0.00   0.0  0
 RTH  CONST_22  C1    C11  C12  C13   180.00   0.0  0
 RTH  CONST_23  C16   C15  C14  C13     0.00   0.0  0
 RTH  CONST_24  C12   C11  C16  C15     0.00   0.0  0
 RTH  CONST_25  C1    C11  C16  C15   180.00   0.0  0
 RTH  CONST_26  C12   C13  C14  C15     0.00   0.0  0
 RTH  CONST_28  C11   C12  C13  C14     0.00   0.0  0
 RTH  CONST_29  C11   C16  C15  C14     0.00   0.0  0
 RTH  CONST_31  C3    C2   C1   C11   180.00   0.0  0
 RTH  CONST_32  C2    C3   C6   N7    180.00   0.0  0
 RTH  CONST_33  N17   C8   N7   C6    180.00   0.0  0
 RTH  CONST_34  N17   C8   C9   C10   180.00   0.0  0
 RTH  CONST_35  C14   C13  C12  C18   180.00   0.0  0
 RTH  CONST_36  C16   C11  C12  C18   180.00   0.0  0
 RTH  CONST_37  C1    C11  C12  C18     0.00   0.0  0
 RTH  CONST_38  H10   C10  C5   C4      0.00   0.0  0
 RTH  CONST_39  H2    C2   C1   C4    180.00   0.0  0
 RTH  CONST_40  H3    C3   C6   C5    180.00   0.0  0
 RTH  CONST_41  H9    C9   C10  C5    180.00   0.0  0
 RTH  CONST_42  H4    C4   C5   C6    180.00   0.0  0
 RTH  CONST_43  H15   C15  C14  C13   180.00   0.0  0
 RTH  CONST_44  H13   C13  C14  C15   180.00   0.0  0
 RTH  CONST_45  H14   C14  C13  C12   180.00   0.0  0
 RTH  CONST_46  H16   C16  C11  C12   180.00   0.0  0
 RTH  CONST_47  HN17  N17  C8   C9    180.00   0.0  0
 RTH  Var_01    H22   C22  C20  C21   -59.34  30.0  3
 RTH  Var_02    H23   C23  C20  C21   179.58  30.0  3
 RTH  Var_03    H21   C21  C20  C22  -178.02  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
 RTH  plan-1  C13   0.020
 RTH  plan-1  C15   0.020
 RTH  plan-1  C19   0.020
 RTH  plan-1  C12   0.020
 RTH  plan-1  C14   0.020
 RTH  plan-1  C16   0.020
 RTH  plan-1  C11   0.020
 RTH  plan-1  C1    0.020
 RTH  plan-1  H13   0.020
 RTH  plan-1  H15   0.020
 RTH  plan-1  H14   0.020
 RTH  plan-1  H16   0.020
 RTH  plan-1  C18   0.020
 RTH  plan-2  C4    0.020
 RTH  plan-2  C5    0.020
 RTH  plan-2  C6    0.020
 RTH  plan-2  C8    0.020
 RTH  plan-2  C10   0.020
 RTH  plan-2  C11   0.020
 RTH  plan-2  C1    0.020
 RTH  plan-2  C9    0.020
 RTH  plan-2  N17   0.020
 RTH  plan-2  N7    0.020
 RTH  plan-2  C3    0.020
 RTH  plan-2  C2    0.020
 RTH  plan-2  H4    0.020
 RTH  plan-2  H10   0.020
 RTH  plan-2  H9    0.020
 RTH  plan-2  H3    0.020
 RTH  plan-2  H2    0.020
 RTH  plan-3  C8    0.020
 RTH  plan-3  N17   0.020
 RTH  plan-3  HN17  0.020
 RTH  plan-3  HN1A  0.020

