# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:23:15 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12
#
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
 7R2  7R2  N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide  ligand  50  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7R2
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
 7R2  C02  C  CR5   0  -0.236  -4.9956   0.7610   0.1324
 7R2  C03  C  CR15  0  -0.203  -6.0358   1.0280   0.9760
 7R2  C04  C  CR15  0  -0.177  -7.2901   1.0353   0.3166
 7R2  C05  C  CR15  0  -0.461  -7.1804   0.7795  -1.0178
 7R2  C06  C  C     0   0.361  -3.5677   0.6946   0.4811
 7R2  C21  C  CR6   0   0.292  -1.4233  -0.2419  -0.2423
 7R2  C22  C  CR16  0  -0.361  -0.8739  -1.5023  -0.0440
 7R2  C23  C  CR6   0   0.026   0.4931  -1.7090   0.0678
 7R2  C24  C  CR6   0   0.357   1.3758  -0.6092  -0.0060
 7R2  C25  C  CR16  0  -0.366   0.8074   0.6622  -0.1887
 7R2  C26  C  CR16  0  -0.298  -0.5585   0.8413  -0.3235
 7R2  C27  C  CH2   0  -0.484   0.9991  -3.1080   0.3041
 7R2  C28  C  CH2   0  -0.459   2.4878  -3.2144   0.0331
 7R2  C29  C  CH2   0  -0.301   3.2055  -2.0395   0.6671
 7R2  C32  C  CH2   0  -0.295   5.0682   0.1194   0.1442
 7R2  C34  C  CH3   0  -0.538   5.7442   2.2612   1.0105
 7R2  C35  C  CH2   0  -0.269   7.1811   1.0414  -0.4820
 7R2  C36  C  CH3   0  -0.678   7.9154   2.2225  -1.0957
 7R2  N07  N  NH1   0  -0.756  -2.8164  -0.0758  -0.3806
 7R2  N08  N  N     0  -0.632  -3.1601   1.3504   1.4950
 7R2  N30  N  NT    0  -0.523   2.7496  -0.7912   0.0793
 7R2  N33  N  NT    0  -0.413   5.8066   1.3441  -0.1102
 7R2  S01  S  S2    0   0.233  -5.5541   0.5314  -1.4832
 7R2  H1   H  HCR5  0   0.267  -5.9026   1.1997   2.0342
 7R2  H2   H  HCR5  0   0.272  -8.2321   1.2215   0.8116
 7R2  H3   H  HCR5  0   0.302  -7.9688   0.7296  -1.7527
 7R2  H4   H  HCR6  0   0.252  -1.5333  -2.3613   0.0278
 7R2  H5   H  HCR6  0   0.264   1.4273   1.5446  -0.2420
 7R2  H6   H  HCR6  0   0.267  -0.9429   1.8386  -0.4980
 7R2  H7   H  HCH2  0   0.246   0.8002  -3.3904   1.3429
 7R2  H8   H  HCH2  0   0.251   0.4405  -3.8146  -0.3136
 7R2  H9   H  HCH2  0   0.243   2.8854  -4.1466   0.4359
 7R2  H10  H  HCH2  0   0.234   2.6850  -3.2164  -1.0419
 7R2  H11  H  HCH2  0   0.217   3.0538  -2.0496   1.7568
 7R2  H12  H  HCH2  0   0.258   4.2750  -2.1417   0.4981
 7R2  H13  H  HCH2  0   0.220   3.3572   0.8204   1.2924
 7R2  H14  H  HCH2  0   0.240   3.3256   1.1396  -0.4396
 7R2  H15  H  HCH2  0   0.203   5.4696  -0.4193   1.0188
 7R2  H16  H  HCH2  0   0.239   5.2039  -0.5329  -0.7227
 7R2  H17  H  HCH3  0   0.192   6.1795   1.8433   1.9322
 7R2  H18  H  HCH3  0   0.240   6.2761   3.1830   0.7795
 7R2  H19  H  HCH3  0   0.241   4.7144   2.5438   1.2266
 7R2  H20  H  HCH2  0   0.227   7.1532   0.2362  -1.2199
 7R2  H21  H  HCH2  0   0.189   7.7555   0.6527   0.3763
 7R2  H22  H  HCH3  0   0.226   8.0600   3.0426  -0.3927
 7R2  H23  H  HCH3  0   0.232   8.9036   1.9087  -1.4325
 7R2  H24  H  HCH3  0   0.223   7.3720   2.6071  -1.9594
 7R2  H25  H  HNH1  0   0.399  -3.3013  -0.8438  -0.8207
 7R2  H26  H  H     0   0.336  -2.1749   1.1815   1.6790
 7R2  C31  C  CH2   0  -0.296   3.5733   0.3841   0.3073

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
 7R2  C04  C05  aromatic  1.363  0.020  1.363
 7R2  C04  C03  aromatic  1.417  0.020  1.417
 7R2  C05  S01  aromatic  1.710  0.020  1.710
 7R2  C03  C02  aromatic  1.366  0.020  1.366
 7R2  C02  S01  aromatic  1.725  0.020  1.725
 7R2  C02  C06  single    1.471  0.020  1.471
 7R2  N08  C06  double    1.274  0.020  1.274
 7R2  C06  N07  single    1.379  0.020  1.379
 7R2  N07  C21  single    1.410  0.020  1.410
 7R2  C26  C21  aromatic  1.388  0.020  1.388
 7R2  C26  C25  aromatic  1.384  0.020  1.384
 7R2  C21  C22  aromatic  1.389  0.020  1.389
 7R2  C25  C24  aromatic  1.405  0.020  1.405
 7R2  C22  C23  aromatic  1.387  0.020  1.387
 7R2  C24  C23  aromatic  1.412  0.020  1.412
 7R2  C24  N30  single    1.388  0.020  1.388
 7R2  C23  C27  single    1.506  0.020  1.506
 7R2  C31  N30  single    1.453  0.020  1.453
 7R2  C31  C32  single    1.527  0.020  1.527
 7R2  N30  C29  single    1.453  0.020  1.453
 7R2  C27  C28  single    1.517  0.020  1.517
 7R2  C28  C29  single    1.516  0.020  1.516
 7R2  C35  C36  single    1.520  0.020  1.520
 7R2  C35  N33  single    1.456  0.020  1.456
 7R2  C32  N33  single    1.452  0.020  1.452
 7R2  N33  C34  single    1.449  0.020  1.449
 7R2  C03  H1   single    0.930  0.020  1.080
 7R2  C04  H2   single    0.930  0.020  1.080
 7R2  C05  H3   single    0.930  0.020  1.080
 7R2  C22  H4   single    0.930  0.020  1.080
 7R2  C25  H5   single    0.930  0.020  1.080
 7R2  C26  H6   single    0.930  0.020  1.080
 7R2  C27  H7   single    0.970  0.020  1.090
 7R2  C27  H8   single    0.970  0.020  1.090
 7R2  C28  H9   single    0.970  0.020  1.090
 7R2  C28  H10  single    0.970  0.020  1.090
 7R2  C29  H11  single    0.970  0.020  1.090
 7R2  C29  H12  single    0.970  0.020  1.090
 7R2  C31  H13  single    0.970  0.020  1.090
 7R2  C31  H14  single    0.970  0.020  1.090
 7R2  C32  H15  single    0.970  0.020  1.090
 7R2  C32  H16  single    0.970  0.020  1.090
 7R2  C34  H17  single    0.970  0.020  1.090
 7R2  C34  H18  single    0.970  0.020  1.090
 7R2  C34  H19  single    0.970  0.020  1.090
 7R2  C35  H20  single    0.970  0.020  1.090
 7R2  C35  H21  single    0.970  0.020  1.090
 7R2  C36  H22  single    0.970  0.020  1.090
 7R2  C36  H23  single    0.970  0.020  1.090
 7R2  C36  H24  single    0.970  0.020  1.090
 7R2  N07  H25  single    0.890  0.020  1.040
 7R2  N08  H26  single    0.890  0.020  1.040

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
 7R2  S01  C02  C06  122.02  3.000
 7R2  C06  C02  C03  126.99  3.000
 7R2  S01  C02  C03  110.98  3.000
 7R2  H1   C03  C04  124.34  3.000
 7R2  H1   C03  C02  122.84  3.000
 7R2  C04  C03  C02  112.82  3.000
 7R2  H2   C04  C05  123.45  3.000
 7R2  H2   C04  C03  124.02  3.000
 7R2  C05  C04  C03  112.54  3.000
 7R2  H3   C05  S01  120.20  3.000
 7R2  H3   C05  C04  128.07  3.000
 7R2  S01  C05  C04  111.73  3.000
 7R2  N08  C06  N07  127.63  3.000
 7R2  N07  C06  C02  113.95  3.000
 7R2  N08  C06  C02  118.40  3.000
 7R2  N07  C21  C26  121.19  3.000
 7R2  C26  C21  C22  118.02  3.000
 7R2  N07  C21  C22  120.78  3.000
 7R2  H4   C22  C23  118.39  3.000
 7R2  H4   C22  C21  119.16  3.000
 7R2  C23  C22  C21  122.45  3.000
 7R2  C27  C23  C24  121.44  3.000
 7R2  C27  C23  C22  118.82  3.000
 7R2  C24  C23  C22  119.72  3.000
 7R2  N30  C24  C25  121.81  3.000
 7R2  N30  C24  C23  120.88  3.000
 7R2  C25  C24  C23  117.31  3.000
 7R2  H5   C25  C26  117.13  3.000
 7R2  H5   C25  C24  120.92  3.000
 7R2  C26  C25  C24  121.94  3.000
 7R2  H6   C26  C25  119.02  3.000
 7R2  H6   C26  C21  120.45  3.000
 7R2  C25  C26  C21  120.53  3.000
 7R2  H8   C27  H7   106.07  3.000
 7R2  H8   C27  C28  110.82  3.000
 7R2  H7   C27  C28  109.25  3.000
 7R2  H8   C27  C23  109.90  3.000
 7R2  H7   C27  C23  109.12  3.000
 7R2  C28  C27  C23  111.52  3.000
 7R2  H10  C28  H9   107.21  3.000
 7R2  H10  C28  C29  109.11  3.000
 7R2  H9   C28  C29  109.60  3.000
 7R2  H10  C28  C27  110.67  3.000
 7R2  H9   C28  C27  110.60  3.000
 7R2  C29  C28  C27  109.61  3.000
 7R2  H12  C29  H11  106.77  3.000
 7R2  H12  C29  N30  109.05  3.000
 7R2  H11  C29  N30  111.42  3.000
 7R2  H12  C29  C28  109.14  3.000
 7R2  H11  C29  C28  109.99  3.000
 7R2  N30  C29  C28  110.38  3.000
 7R2  H16  C32  H15  106.99  3.000
 7R2  H16  C32  N33  107.52  3.000
 7R2  H15  C32  N33  111.45  3.000
 7R2  H16  C32  C31  108.03  3.000
 7R2  H15  C32  C31  110.88  3.000
 7R2  N33  C32  C31  111.74  3.000
 7R2  H19  C34  H18  106.51  3.000
 7R2  H19  C34  H17  107.81  3.000
 7R2  H18  C34  H17  107.79  3.000
 7R2  H19  C34  N33  110.99  3.000
 7R2  H18  C34  N33  110.52  3.000
 7R2  H17  C34  N33  112.95  3.000
 7R2  H21  C35  H20  106.21  3.000
 7R2  H21  C35  N33  111.48  3.000
 7R2  H20  C35  N33  107.55  3.000
 7R2  H21  C35  C36  109.65  3.000
 7R2  H20  C35  C36  108.19  3.000
 7R2  N33  C35  C36  113.43  3.000
 7R2  H24  C36  H23  107.97  3.000
 7R2  H24  C36  H22  108.16  3.000
 7R2  H23  C36  H22  107.20  3.000
 7R2  H24  C36  C35  110.67  3.000
 7R2  H23  C36  C35  109.81  3.000
 7R2  H22  C36  C35  112.85  3.000
 7R2  H25  N07  C21  115.33  3.000
 7R2  H25  N07  C06  115.85  3.000
 7R2  C21  N07  C06  122.89  3.000
 7R2  H26  N08  C06  111.63  3.000
 7R2  C31  N30  C29  116.97  3.000
 7R2  C29  N30  C24  116.61  3.000
 7R2  C31  N30  C24  117.68  3.000
 7R2  C35  N33  C34  111.69  3.000
 7R2  C34  N33  C32  112.09  3.000
 7R2  C35  N33  C32  110.45  3.000
 7R2  C05  S01  C02   91.93  3.000
 7R2  H14  C31  H13  107.10  3.000
 7R2  H14  C31  N30  108.91  3.000
 7R2  H13  C31  N30  110.51  3.000
 7R2  H14  C31  C32  105.62  3.000
 7R2  H13  C31  C32  110.92  3.000
 7R2  N30  C31  C32  113.46  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
 7R2  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 7R2  CONST_02  C04  C05  S01  C02     0.00   0.0  0
 7R2  CONST_03  S01  C05  C04  C03     0.00   0.0  0
 7R2  CONST_04  C05  S01  C02  C03     0.00   0.0  0
 7R2  CONST_05  S01  C02  C03  C04     0.00   0.0  0
 7R2  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 7R2  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 7R2  CONST_08  C25  C26  C21  C22     0.00   0.0  0
 7R2  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 7R2  CONST_10  C26  C21  C22  C23     0.00   0.0  0
 7R2  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 7R2  CONST_12  C06  C02  C03  C04   180.00   0.0  0
 7R2  CONST_13  C06  C02  S01  C05   180.00   0.0  0
 7R2  CONST_14  N07  C21  C22  C23   180.00   0.0  0
 7R2  CONST_15  N07  C21  C26  C25   180.00   0.0  0
 7R2  CONST_16  H2   C04  C03  C02   180.00   0.0  0
 7R2  CONST_17  H3   C05  S01  C02   180.00   0.0  0
 7R2  CONST_18  H1   C03  C04  C05   180.00   0.0  0
 7R2  CONST_19  H5   C25  C26  C21   180.00   0.0  0
 7R2  CONST_20  H6   C26  C21  C22   180.00   0.0  0
 7R2  CONST_21  H4   C22  C23  C24   180.00   0.0  0
 7R2  CONST_22  C21  N07  C06  C02   180.00   0.0  0
 7R2  CONST_26  N08  C06  N07  C21     0.00   0.0  0
 7R2  CONST_27  H26  N08  C06  C02   180.00   0.0  0
 7R2  Var_01    C28  C27  C23  C22   164.77  30.0  1
 7R2  Var_02    C29  N30  C24  C23   -19.37  30.0  1
 7R2  Var_03    C29  C28  C27  C23    45.13  30.0  1
 7R2  Var_04    C28  C29  N30  C24    49.12  30.0  1
 7R2  Var_05    N30  C29  C28  C27   -62.14  30.0  1
 7R2  Var_06    N08  C06  C02  C03   -25.41  30.0  2
 7R2  Var_07    C32  C31  N30  C24  -169.98  30.0  2
 7R2  Var_08    N33  C32  C31  N30   158.93  30.0  3
 7R2  Var_09    C35  N33  C32  C31  -170.48  30.0  3
 7R2  Var_10    C36  C35  N33  C32   165.53  30.0  2
 7R2  Var_11    H17  C34  N33  C32    61.12  30.0  3
 7R2  Var_12    H22  C36  C35  N33    65.52  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
 7R2  plan-1  C02  0.020
 7R2  plan-1  C03  0.020
 7R2  plan-1  C04  0.020
 7R2  plan-1  C05  0.020
 7R2  plan-1  C06  0.020
 7R2  plan-1  S01  0.020
 7R2  plan-1  H1   0.020
 7R2  plan-1  H2   0.020
 7R2  plan-1  H3   0.020
 7R2  plan-2  C21  0.020
 7R2  plan-2  C22  0.020
 7R2  plan-2  C23  0.020
 7R2  plan-2  C24  0.020
 7R2  plan-2  C25  0.020
 7R2  plan-2  C26  0.020
 7R2  plan-2  C27  0.020
 7R2  plan-2  N07  0.020
 7R2  plan-2  N30  0.020
 7R2  plan-2  H4   0.020
 7R2  plan-2  H5   0.020
 7R2  plan-2  H6   0.020
 7R2  plan-3  C02  0.020
 7R2  plan-3  C06  0.020
 7R2  plan-3  C21  0.020
 7R2  plan-3  N07  0.020
 7R2  plan-3  N08  0.020
 7R2  plan-3  H25  0.020
 7R2  plan-3  H26  0.020

