# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:01:50 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 6-(thiophen-3-yl)quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2cc(ccc2n1)c3cscc3
#
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
 RSV  RSV  6-(thiophen-3-yl)quinolin-2-amine  ligand  26  16  .  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_RSV
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
 RSV  C4    C  CR66  0   0.203  -2.0318  -0.6954   0.1345
 RSV  C5    C  CR66  0   0.087  -1.4643   0.5863  -0.0599
 RSV  C6    C  CR16  0  -0.402  -0.0689   0.7457  -0.0937
 RSV  C7    C  CR5   0   0.163   2.2390  -0.1708   0.0584
 RSV  C8    C  CR15  0  -0.224   3.1524  -1.1760  -0.3908
 RSV  C10   C  CR15  0  -0.560   2.9012   0.9503   0.4797
 RSV  N12   N  N     0  -0.503  -3.3666  -0.9114   0.1715
 RSV  C13   C  CR6   0   0.442  -4.1772   0.1110   0.0241
 RSV  C15   C  CR16  0  -0.182  -2.3685   1.6691  -0.2250
 RSV  C14   C  CR16  0  -0.375  -3.7051   1.4468  -0.1820
 RSV  N16   N  NH2   0  -0.835  -5.5116  -0.1087   0.1059
 RSV  C3    C  CR16  0  -0.294  -1.1532  -1.7893   0.2893
 RSV  C2    C  CR16  0  -0.317   0.2042  -1.6086   0.2569
 RSV  C1    C  CR6   0   0.096   0.7787  -0.3299   0.0683
 RSV  C11   C  CR15  0  -0.465   4.4527  -0.7913  -0.3046
 RSV  S9    S  S2    0   0.226   4.5975   0.7939   0.3284
 RSV  H6    H  HCR6  0   0.252   0.3327   1.7380  -0.2670
 RSV  H8    H  HCR5  0   0.265   2.8487  -2.1363  -0.7835
 RSV  H10   H  HCR5  0   0.291   2.4761   1.8514   0.8947
 RSV  H15   H  HCR6  0   0.268  -1.9842   2.6695  -0.3836
 RSV  H14   H  HCR6  0   0.275  -4.4131   2.2566  -0.3004
 RSV  HN16  H  HNH2  0   0.388  -5.8344  -1.0599   0.0423
 RSV  HN1A  H  HNH2  0   0.398  -6.1455   0.5894  -0.2427
 RSV  H3    H  HCR6  0   0.253  -1.5721  -2.7759   0.4432
 RSV  H2    H  HCR6  0   0.254   0.8513  -2.4659   0.3950
 RSV  H11   H  HCR5  0   0.297   5.3302  -1.3521  -0.5866

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
 RSV  N12  C4    aromatic  1.353  0.020  1.353
 RSV  C4   C3    aromatic  1.412  0.020  1.412
 RSV  C4   C5    aromatic  1.415  0.020  1.415
 RSV  C15  C5    aromatic  1.420  0.020  1.420
 RSV  C5   C6    aromatic  1.405  0.020  1.405
 RSV  C6   C1    aromatic  1.379  0.020  1.379
 RSV  C6   H6    single    0.930  0.020  1.080
 RSV  C1   C7    single    1.469  0.020  1.469
 RSV  C7   C10   aromatic  1.368  0.020  1.368
 RSV  C7   C8    aromatic  1.431  0.020  1.431
 RSV  C8   C11   aromatic  1.359  0.020  1.359
 RSV  C8   H8    single    0.930  0.020  1.080
 RSV  C10  S9    aromatic  1.710  0.020  1.710
 RSV  C10  H10   single    0.930  0.020  1.080
 RSV  C13  N12   aromatic  1.313  0.020  1.313
 RSV  N16  C13   single    1.355  0.020  1.355
 RSV  C13  C14   aromatic  1.432  0.020  1.432
 RSV  C14  C15   aromatic  1.356  0.020  1.356
 RSV  C15  H15   single    0.930  0.020  1.080
 RSV  C14  H14   single    0.930  0.020  1.080
 RSV  N16  HN16  single    0.890  0.020  1.040
 RSV  N16  HN1A  single    0.890  0.020  1.040
 RSV  C3   C2    aromatic  1.370  0.020  1.370
 RSV  C3   H3    single    0.930  0.020  1.080
 RSV  C2   C1    aromatic  1.414  0.020  1.414
 RSV  C2   H2    single    0.930  0.020  1.080
 RSV  S9   C11   aromatic  1.713  0.020  1.713
 RSV  C11  H11   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
 RSV  C3    C4   N12   119.17  3.000
 RSV  C3    C4   C5    117.86  3.000
 RSV  N12   C4   C5    122.97  3.000
 RSV  C15   C5   C6    122.89  3.000
 RSV  C6    C5   C4    120.29  3.000
 RSV  C15   C5   C4    116.82  3.000
 RSV  H6    C6   C1    120.32  3.000
 RSV  H6    C6   C5    118.40  3.000
 RSV  C1    C6   C5    121.28  3.000
 RSV  C1    C7   C10   124.59  3.000
 RSV  C10   C7   C8    111.31  3.000
 RSV  C1    C7   C8    124.10  3.000
 RSV  H8    C8   C11   122.91  3.000
 RSV  H8    C8   C7    123.99  3.000
 RSV  C11   C8   C7    113.08  3.000
 RSV  H10   C10  S9    120.07  3.000
 RSV  H10   C10  C7    127.71  3.000
 RSV  S9    C10  C7    112.20  3.000
 RSV  C13   N12  C4    118.80  3.000
 RSV  N16   C13  C14   119.00  3.000
 RSV  C14   C13  N12   122.62  3.000
 RSV  N16   C13  N12   118.36  3.000
 RSV  H15   C15  C14   120.39  3.000
 RSV  H15   C15  C5    119.68  3.000
 RSV  C14   C15  C5    119.93  3.000
 RSV  H14   C14  C15   121.26  3.000
 RSV  H14   C14  C13   119.88  3.000
 RSV  C15   C14  C13   118.86  3.000
 RSV  HN1A  N16  HN16  115.61  3.000
 RSV  HN1A  N16  C13   119.17  3.000
 RSV  HN16  N16  C13   117.73  3.000
 RSV  H3    C3   C2    120.46  3.000
 RSV  H3    C3   C4    118.74  3.000
 RSV  C2    C3   C4    120.79  3.000
 RSV  H2    C2   C1    119.34  3.000
 RSV  H2    C2   C3    118.99  3.000
 RSV  C1    C2   C3    121.67  3.000
 RSV  C2    C1   C7    120.17  3.000
 RSV  C2    C1   C6    118.10  3.000
 RSV  C7    C1   C6    121.72  3.000
 RSV  H11   C11  S9    120.59  3.000
 RSV  H11   C11  C8    127.92  3.000
 RSV  S9    C11  C8    111.49  3.000
 RSV  C11   S9   C10    91.92  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
 RSV  CONST_01  C14  C13  N12  C4     0.00  0.0  0
 RSV  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 RSV  CONST_03  C14  C15  C5   C4     0.00  0.0  0
 RSV  CONST_04  C1   C6   C5   C4     0.00  0.0  0
 RSV  CONST_05  C13  N12  C4   C5     0.00  0.0  0
 RSV  CONST_06  C2   C3   C4   C5     0.00  0.0  0
 RSV  CONST_07  C13  C14  C15  C5     0.00  0.0  0
 RSV  CONST_08  C7   C1   C6   C5   180.00  0.0  0
 RSV  CONST_09  C2   C1   C6   C5     0.00  0.0  0
 RSV  CONST_10  N12  C4   C5   C6   180.00  0.0  0
 RSV  CONST_11  C3   C4   C5   C6     0.00  0.0  0
 RSV  CONST_12  C14  C15  C5   C6   180.00  0.0  0
 RSV  CONST_15  C3   C2   C1   C6     0.00  0.0  0
 RSV  CONST_16  C3   C2   C1   C7   180.00  0.0  0
 RSV  CONST_17  C11  S9   C10  C7     0.00  0.0  0
 RSV  CONST_18  S9   C11  C8   C7     0.00  0.0  0
 RSV  CONST_20  S9   C10  C7   C8     0.00  0.0  0
 RSV  CONST_21  C10  S9   C11  C8     0.00  0.0  0
 RSV  CONST_23  C11  C8   C7   C10    0.00  0.0  0
 RSV  CONST_24  C2   C3   C4   N12  180.00  0.0  0
 RSV  CONST_25  C15  C5   C4   N12    0.00  0.0  0
 RSV  CONST_26  C15  C14  C13  N12    0.00  0.0  0
 RSV  CONST_27  C3   C4   N12  C13  180.00  0.0  0
 RSV  CONST_28  C3   C4   C5   C15  180.00  0.0  0
 RSV  CONST_29  C1   C6   C5   C15  180.00  0.0  0
 RSV  CONST_30  S9   C10  C7   C1   180.00  0.0  0
 RSV  CONST_31  C11  C8   C7   C1   180.00  0.0  0
 RSV  CONST_32  N16  C13  N12  C4   180.00  0.0  0
 RSV  CONST_33  N16  C13  C14  C15  180.00  0.0  0
 RSV  CONST_34  H2   C2   C3   C4   180.00  0.0  0
 RSV  CONST_35  H15  C15  C5   C4   180.00  0.0  0
 RSV  CONST_36  H6   C6   C5   C4   180.00  0.0  0
 RSV  CONST_37  H3   C3   C4   C5   180.00  0.0  0
 RSV  CONST_38  H14  C14  C15  C5   180.00  0.0  0
 RSV  CONST_39  H11  C11  C8   C7   180.00  0.0  0
 RSV  CONST_40  H10  C10  C7   C8   180.00  0.0  0
 RSV  CONST_41  H8   C8   C7   C10  180.00  0.0  0

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
 RSV  plan-1  C7    0.020
 RSV  plan-1  C8    0.020
 RSV  plan-1  C10   0.020
 RSV  plan-1  C1    0.020
 RSV  plan-1  C11   0.020
 RSV  plan-1  S9    0.020
 RSV  plan-1  H8    0.020
 RSV  plan-1  H10   0.020
 RSV  plan-1  H11   0.020
 RSV  plan-2  C4    0.020
 RSV  plan-2  C5    0.020
 RSV  plan-2  C6    0.020
 RSV  plan-2  C7    0.020
 RSV  plan-2  N12   0.020
 RSV  plan-2  C13   0.020
 RSV  plan-2  C15   0.020
 RSV  plan-2  C14   0.020
 RSV  plan-2  N16   0.020
 RSV  plan-2  C3    0.020
 RSV  plan-2  C2    0.020
 RSV  plan-2  C1    0.020
 RSV  plan-2  H6    0.020
 RSV  plan-2  H15   0.020
 RSV  plan-2  H14   0.020
 RSV  plan-2  H3    0.020
 RSV  plan-2  H2    0.020
 RSV  plan-3  C13   0.020
 RSV  plan-3  N16   0.020
 RSV  plan-3  HN16  0.020
 RSV  plan-3  HN1A  0.020

