# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 20:06:08 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: ~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13
#
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
 5SB  5SB  ~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide  ligand  31  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5SB
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
 5SB  CAA  C  CH3   0  -0.783   5.4359   0.4543  -0.0861
 5SB  CAN  C  C     0   0.516   4.0527   1.0525  -0.0870
 5SB  OAB  O  O     0  -0.473   3.8735   2.2576  -0.1293
 5SB  NAL  N  NH1   0  -0.728   3.0473   0.1423  -0.0413
 5SB  CAP  C  CR6   0   0.315   1.6754   0.3522  -0.0302
 5SB  CAE  C  CR16  0  -0.318   1.0389   1.5699  -0.0736
 5SB  CAF  C  CR16  0  -0.336  -0.3650   1.6364  -0.0790
 5SB  CAS  C  CR66  0   0.161   0.8791  -0.8341   0.0345
 5SB  NAK  N  N     0  -0.457   1.5375  -2.0109   0.0884
 5SB  CAD  C  CR16  0  -0.062   0.8545  -3.1203   0.1788
 5SB  CAC  C  CR16  0  -0.331  -0.5496  -3.1510   0.2398
 5SB  CAG  C  CR16  0  -0.216  -1.2342  -1.9695   0.1786
 5SB  CAR  C  CR66  0   0.064  -0.5343  -0.7487   0.0527
 5SB  CAQ  C  CR6   0   0.064  -1.1701   0.5242  -0.0248
 5SB  CAO  C  CR5   0  -0.163  -2.6264   0.6736  -0.0427
 5SB  CAH  C  CR15  0   0.001  -3.3695   1.5929   0.6724
 5SB  NAJ  N  NR15  0  -0.423  -4.6462   1.4235   0.3039
 5SB  NAM  N  N     0  -0.264  -4.8073   0.4680  -0.6022
 5SB  CAI  C  CR15  0  -0.117  -3.5937   0.0017  -0.8228
 5SB  H1   H  HCH3  0   0.255   5.4493  -0.6310  -0.0093
 5SB  H2   H  HCH3  0   0.272   5.9507   0.7407  -1.0034
 5SB  H3   H  HCH3  0   0.271   6.0054   0.8669   0.7465
 5SB  H4   H  HNH1  0   0.414   3.2956  -0.8386  -0.0062
 5SB  H5   H  HCR6  0   0.285   1.6024   2.4868  -0.1227
 5SB  H6   H  HCR6  0   0.256  -0.8220   2.6156  -0.1499
 5SB  H7   H  HCR6  0   0.271   1.4207  -4.0442   0.2165
 5SB  H8   H  HCR6  0   0.276  -1.0670  -4.0947   0.3405
 5SB  H9   H  HCR6  0   0.276  -2.3137  -1.9699   0.2393
 5SB  H10  H  HCR5  0   0.290  -3.0772   2.3268   1.4058
 5SB  H11  H  HNR5  0   0.424  -5.4449   1.9394   0.6373
 5SB  H12  H  HCR5  0   0.263  -3.4378  -0.7852  -1.5456

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
 5SB  OAB  CAN  double    1.219  0.020  1.219
 5SB  CAN  CAA  single    1.507  0.020  1.507
 5SB  CAN  NAL  single    1.357  0.020  1.357
 5SB  CAE  CAF  aromatic  1.406  0.020  1.406
 5SB  CAE  CAP  aromatic  1.375  0.020  1.375
 5SB  CAF  CAQ  aromatic  1.374  0.020  1.374
 5SB  CAH  NAJ  aromatic  1.340  0.020  1.340
 5SB  CAH  CAO  aromatic  1.382  0.020  1.382
 5SB  NAL  CAP  single    1.388  0.020  1.388
 5SB  CAP  CAS  aromatic  1.430  0.020  1.430
 5SB  NAJ  NAM  aromatic  1.327  0.020  1.327
 5SB  CAQ  CAO  single    1.464  0.020  1.464
 5SB  CAQ  CAR  aromatic  1.425  0.020  1.425
 5SB  CAO  CAI  aromatic  1.413  0.020  1.413
 5SB  CAS  CAR  aromatic  1.416  0.020  1.416
 5SB  CAS  NAK  aromatic  1.350  0.020  1.350
 5SB  NAM  CAI  aromatic  1.319  0.020  1.319
 5SB  CAR  CAG  aromatic  1.413  0.020  1.413
 5SB  NAK  CAD  aromatic  1.306  0.020  1.306
 5SB  CAG  CAC  aromatic  1.367  0.020  1.367
 5SB  CAD  CAC  aromatic  1.406  0.020  1.406
 5SB  CAA  H1   single    0.970  0.020  1.090
 5SB  CAA  H2   single    0.970  0.020  1.090
 5SB  CAA  H3   single    0.970  0.020  1.090
 5SB  NAL  H4   single    0.860  0.020  1.020
 5SB  CAE  H5   single    0.930  0.020  1.080
 5SB  CAF  H6   single    0.930  0.020  1.080
 5SB  CAD  H7   single    0.930  0.020  1.080
 5SB  CAC  H8   single    0.930  0.020  1.080
 5SB  CAG  H9   single    0.930  0.020  1.080
 5SB  CAH  H10  single    0.930  0.020  1.080
 5SB  NAJ  H11  single    0.860  0.020  1.020
 5SB  CAI  H12  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
 5SB  H3   CAA  H2   107.25  3.000
 5SB  H3   CAA  H1   108.50  3.000
 5SB  H2   CAA  H1   108.40  3.000
 5SB  H3   CAA  CAN  109.25  3.000
 5SB  H2   CAA  CAN  109.19  3.000
 5SB  H1   CAA  CAN  114.04  3.000
 5SB  NAL  CAN  OAB  123.73  3.000
 5SB  NAL  CAN  CAA  114.44  3.000
 5SB  OAB  CAN  CAA  121.83  3.000
 5SB  H4   NAL  CAP  112.87  3.000
 5SB  H4   NAL  CAN  117.99  3.000
 5SB  CAP  NAL  CAN  129.14  3.000
 5SB  CAS  CAP  CAE  118.58  3.000
 5SB  CAS  CAP  NAL  115.17  3.000
 5SB  CAE  CAP  NAL  126.25  3.000
 5SB  H5   CAE  CAF  118.82  3.000
 5SB  H5   CAE  CAP  120.88  3.000
 5SB  CAF  CAE  CAP  120.30  3.000
 5SB  H6   CAF  CAQ  119.16  3.000
 5SB  H6   CAF  CAE  117.68  3.000
 5SB  CAQ  CAF  CAE  123.15  3.000
 5SB  CAR  CAS  NAK  122.62  3.000
 5SB  NAK  CAS  CAP  116.96  3.000
 5SB  CAR  CAS  CAP  120.42  3.000
 5SB  CAD  NAK  CAS  119.23  3.000
 5SB  H7   CAD  CAC  120.10  3.000
 5SB  H7   CAD  NAK  116.94  3.000
 5SB  CAC  CAD  NAK  122.96  3.000
 5SB  H8   CAC  CAG  121.27  3.000
 5SB  H8   CAC  CAD  120.08  3.000
 5SB  CAG  CAC  CAD  118.65  3.000
 5SB  H9   CAG  CAR  120.00  3.000
 5SB  H9   CAG  CAC  119.82  3.000
 5SB  CAR  CAG  CAC  120.18  3.000
 5SB  CAQ  CAR  CAG  123.76  3.000
 5SB  CAG  CAR  CAS  116.33  3.000
 5SB  CAQ  CAR  CAS  119.90  3.000
 5SB  CAO  CAQ  CAR  122.39  3.000
 5SB  CAR  CAQ  CAF  117.63  3.000
 5SB  CAO  CAQ  CAF  119.98  3.000
 5SB  CAI  CAO  CAH  103.54  3.000
 5SB  CAI  CAO  CAQ  129.74  3.000
 5SB  CAH  CAO  CAQ  126.62  3.000
 5SB  H10  CAH  NAJ  122.12  3.000
 5SB  H10  CAH  CAO  131.25  3.000
 5SB  NAJ  CAH  CAO  106.62  3.000
 5SB  H11  NAJ  NAM  119.90  3.000
 5SB  H11  NAJ  CAH  126.85  3.000
 5SB  NAM  NAJ  CAH  113.25  3.000
 5SB  CAI  NAM  NAJ  104.90  3.000
 5SB  H12  CAI  NAM  120.16  3.000
 5SB  H12  CAI  CAO  128.13  3.000
 5SB  NAM  CAI  CAO  111.69  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
 5SB  CONST_01  CAQ  CAF  CAE  CAP    0.00   0.0  0
 5SB  CONST_02  CAQ  CAR  CAS  CAP    0.00   0.0  0
 5SB  CONST_03  CAG  CAR  CAS  CAP  180.00   0.0  0
 5SB  CONST_04  CAD  NAK  CAS  CAP  180.00   0.0  0
 5SB  CONST_05  CAO  CAQ  CAF  CAE  180.00   0.0  0
 5SB  CONST_06  CAR  CAQ  CAF  CAE    0.00   0.0  0
 5SB  CONST_07  CAR  CAS  CAP  CAE    0.00   0.0  0
 5SB  CONST_08  NAK  CAS  CAP  CAE  180.00   0.0  0
 5SB  CONST_09  CAS  CAP  CAE  CAF    0.00   0.0  0
 5SB  CONST_12  CAS  CAR  CAQ  CAF    0.00   0.0  0
 5SB  CONST_13  CAG  CAR  CAQ  CAF  180.00   0.0  0
 5SB  CONST_14  CAO  CAQ  CAR  CAS  180.00   0.0  0
 5SB  CONST_15  CAC  CAG  CAR  CAS    0.00   0.0  0
 5SB  CONST_16  CAC  CAD  NAK  CAS    0.00   0.0  0
 5SB  CONST_17  CAQ  CAR  CAS  NAK  180.00   0.0  0
 5SB  CONST_18  CAG  CAR  CAS  NAK    0.00   0.0  0
 5SB  CONST_19  CAG  CAC  CAD  NAK    0.00   0.0  0
 5SB  CONST_20  CAR  CAS  NAK  CAD    0.00   0.0  0
 5SB  CONST_21  CAR  CAG  CAC  CAD    0.00   0.0  0
 5SB  CONST_22  CAQ  CAR  CAG  CAC  180.00   0.0  0
 5SB  CONST_23  CAO  CAQ  CAR  CAG    0.00   0.0  0
 5SB  CONST_26  NAJ  CAH  CAO  CAQ  180.00   0.0  0
 5SB  CONST_27  NAM  CAI  CAO  CAQ  180.00   0.0  0
 5SB  CONST_28  NAM  NAJ  CAH  CAO    0.00   0.0  0
 5SB  CONST_29  NAJ  NAM  CAI  CAO    0.00   0.0  0
 5SB  CONST_30  CAI  NAM  NAJ  CAH    0.00   0.0  0
 5SB  CONST_31  NAM  CAI  CAO  CAH    0.00   0.0  0
 5SB  CONST_32  CAI  CAO  CAH  NAJ    0.00   0.0  0
 5SB  CONST_33  CAF  CAE  CAP  NAL  180.00   0.0  0
 5SB  CONST_34  CAR  CAS  CAP  NAL  180.00   0.0  0
 5SB  CONST_35  NAK  CAS  CAP  NAL    0.00   0.0  0
 5SB  CONST_36  H6   CAF  CAE  CAP  180.00   0.0  0
 5SB  CONST_37  H5   CAE  CAP  CAS  180.00   0.0  0
 5SB  CONST_38  H9   CAG  CAR  CAS  180.00   0.0  0
 5SB  CONST_39  H7   CAD  NAK  CAS  180.00   0.0  0
 5SB  CONST_40  H8   CAC  CAD  NAK  180.00   0.0  0
 5SB  CONST_41  H10  CAH  CAO  CAQ    0.00   0.0  0
 5SB  CONST_42  H12  CAI  CAO  CAQ    0.00   0.0  0
 5SB  CONST_43  H11  NAJ  CAH  CAO  180.00   0.0  0
 5SB  CONST_44  CAE  CAP  NAL  CAN    0.00   0.0  0
 5SB  CONST_45  CAS  CAP  NAL  CAN  180.00   0.0  0
 5SB  CONST_46  H4   NAL  CAP  CAE  180.00   0.0  0
 5SB  CONST_47  CAP  NAL  CAN  CAA  180.00   0.0  0
 5SB  CONST_48  CAP  NAL  CAN  OAB    0.00   0.0  0
 5SB  Var_01    H1   CAA  CAN  OAB  177.90  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
 5SB  plan-1  CAQ  0.020
 5SB  plan-1  CAO  0.020
 5SB  plan-1  CAH  0.020
 5SB  plan-1  NAJ  0.020
 5SB  plan-1  NAM  0.020
 5SB  plan-1  CAI  0.020
 5SB  plan-1  H10  0.020
 5SB  plan-1  H11  0.020
 5SB  plan-1  H12  0.020
 5SB  plan-2  NAL  0.020
 5SB  plan-2  CAP  0.020
 5SB  plan-2  CAE  0.020
 5SB  plan-2  CAF  0.020
 5SB  plan-2  CAS  0.020
 5SB  plan-2  NAK  0.020
 5SB  plan-2  CAD  0.020
 5SB  plan-2  CAC  0.020
 5SB  plan-2  CAG  0.020
 5SB  plan-2  CAR  0.020
 5SB  plan-2  CAQ  0.020
 5SB  plan-2  CAO  0.020
 5SB  plan-2  H5   0.020
 5SB  plan-2  H6   0.020
 5SB  plan-2  H7   0.020
 5SB  plan-2  H8   0.020
 5SB  plan-2  H9   0.020
 5SB  plan-3  CAA  0.020
 5SB  plan-3  CAN  0.020
 5SB  plan-3  OAB  0.020
 5SB  plan-3  NAL  0.020
 5SB  plan-3  CAP  0.020
 5SB  plan-3  H4   0.020

