# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:01:49 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C/C=O)\C=C\c1cc2CCCN3CCCc(c1)c23
#
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
 JLO  JLO  (2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal  ligand  41  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JLO
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
 JLO  C2   C  CR66  0   0.055   1.4793  -1.1472   0.1214
 JLO  C3   C  CR66  0   0.368   2.4520  -0.1154   0.1490
 JLO  C4   C  CR6   0   0.036   2.0138   1.2283   0.1599
 JLO  C5   C  CR16  0  -0.400   0.6612   1.5017   0.1106
 JLO  C6   C  CR6   0   0.176  -0.3134   0.5000   0.0707
 JLO  C1   C  CR16  0  -0.426   0.1401  -0.8245   0.0775
 JLO  C17  C  CH2   0  -0.483   3.0115   2.3524   0.2302
 JLO  C16  C  CH2   0  -0.471   4.3563   1.9166  -0.3237
 JLO  C15  C  CH2   0  -0.275   4.7805   0.6190   0.3354
 JLO  N1   N  NR6   0  -0.531   3.7858  -0.4164   0.1445
 JLO  C12  C  C     0  -0.483   1.9035  -2.5915   0.1515
 JLO  C13  C  C     0  -0.469   3.3192  -2.7596  -0.3700
 JLO  C14  C  C     0  -0.276   4.2362  -1.7794   0.3335
 JLO  C7   C  C1    0  -0.276  -1.7098   0.8729   0.0170
 JLO  C8   C  C1    0  -0.328  -2.7722   0.0404  -0.0042
 JLO  C9   C  C     0   0.187  -4.1522   0.4656  -0.0661
 JLO  C10  C  C1    0  -0.431  -5.1143  -0.4969  -0.0730
 JLO  C11  C  C1    0   0.130  -6.5392  -0.2699  -0.1331
 JLO  C18  C  CH3   0  -0.767  -4.4412   1.9363  -0.1184
 JLO  H1   H  HCR6  0   0.241   0.3461   2.5407   0.1061
 JLO  H2   H  HCR6  0   0.244  -0.5741  -1.6402   0.0483
 JLO  H3   H  HCH2  0   0.251   2.6329   3.2210  -0.3123
 JLO  H4   H  HCH2  0   0.244   3.1350   2.6724   1.2702
 JLO  H5   H  HCH2  0   0.236   4.2911   1.7720  -1.4049
 JLO  H6   H  HCH2  0   0.247   5.1157   2.6785  -0.1444
 JLO  H7   H  HCH2  0   0.245   5.7177   0.2663  -0.0989
 JLO  H8   H  HCH2  0   0.224   4.9706   0.7877   1.4041
 JLO  H9   H  H     0   0.245   1.8537  -2.9642   1.1797
 JLO  H10  H  H     0   0.251   1.2023  -3.1958  -0.4269
 JLO  H11  H  H     0   0.246   3.6745  -3.7762  -0.1972
 JLO  H12  H  H     0   0.236   3.3544  -2.5825  -1.4480
 JLO  H13  H  H     0   0.245   5.2481  -1.8564  -0.0681
 JLO  H14  H  H     0   0.224   4.3018  -2.0273   1.4019
 JLO  H15  H  H     0   0.257  -1.8868   1.9439  -0.0088
 JLO  H16  H  H     0   0.247  -2.6145  -1.0329   0.0264
 JLO  H17  H  H     0   0.251  -4.8056  -1.5370  -0.0299
 JLO  H18  H  H     0   0.184  -6.8764   0.7778  -0.1818
 JLO  H21  H  HCH3  0   0.259  -3.9395   2.3923  -0.9729
 JLO  H22  H  HCH3  0   0.262  -5.4988   2.1665  -0.1981
 JLO  H23  H  HCH3  0   0.260  -4.0605   2.4314   0.7763
 JLO  O1   O  O     0  -0.436  -7.3658  -1.1672  -0.1329

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
 JLO  C16  C15  single    1.516  0.020  1.516
 JLO  C16  C17  single    1.518  0.020  1.518
 JLO  C15  N1   single    1.448  0.020  1.448
 JLO  C14  N1   single    1.448  0.020  1.448
 JLO  C14  C13  single    1.515  0.020  1.515
 JLO  C17  C4   single    1.505  0.020  1.505
 JLO  N1   C3   single    1.367  0.020  1.367
 JLO  C13  C12  single    1.518  0.020  1.518
 JLO  C3   C4   aromatic  1.413  0.020  1.413
 JLO  C3   C2   aromatic  1.418  0.020  1.418
 JLO  C4   C5   aromatic  1.381  0.020  1.381
 JLO  C12  C2   single    1.506  0.020  1.506
 JLO  C2   C1   aromatic  1.378  0.020  1.378
 JLO  C5   C6   aromatic  1.398  0.020  1.398
 JLO  C1   C6   aromatic  1.400  0.020  1.400
 JLO  C6   C7   single    1.446  0.020  1.446
 JLO  C8   C7   double    1.350  0.020  1.350
 JLO  C8   C9   single    1.445  0.020  1.445
 JLO  C10  C9   double    1.361  0.020  1.361
 JLO  C10  C11  single    1.444  0.020  1.444
 JLO  C9   C18  single    1.500  0.020  1.500
 JLO  C5   H1   single    0.930  0.020  1.080
 JLO  C1   H2   single    0.930  0.020  1.080
 JLO  C17  H3   single    0.970  0.020  1.090
 JLO  C17  H4   single    0.970  0.020  1.090
 JLO  C16  H5   single    0.970  0.020  1.090
 JLO  C16  H6   single    0.970  0.020  1.090
 JLO  C15  H7   single    0.970  0.020  1.090
 JLO  C15  H8   single    0.970  0.020  1.090
 JLO  C12  H9   single    0.970  0.020  1.090
 JLO  C12  H10  single    0.970  0.020  1.090
 JLO  C13  H11  single    0.970  0.020  1.090
 JLO  C13  H12  single    0.970  0.020  1.090
 JLO  C14  H13  single    0.970  0.020  1.090
 JLO  C14  H14  single    0.970  0.020  1.090
 JLO  C7   H15  single    0.930  0.020  1.080
 JLO  C8   H16  single    0.930  0.020  1.080
 JLO  C10  H17  single    0.930  0.020  1.080
 JLO  C11  H18  single    0.930  0.020  1.080
 JLO  C18  H21  single    0.970  0.020  1.090
 JLO  C18  H22  single    0.970  0.020  1.090
 JLO  C18  H23  single    0.970  0.020  1.090
 JLO  C11  O1   double    1.220  0.020  1.220

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
 JLO  C12  C2   C1   119.94  3.000
 JLO  C1   C2   C3   119.78  3.000
 JLO  C12  C2   C3   120.28  3.000
 JLO  N1   C3   C4   120.78  3.000
 JLO  C4   C3   C2   118.63  3.000
 JLO  N1   C3   C2   120.59  3.000
 JLO  C17  C4   C5   120.22  3.000
 JLO  C5   C4   C3   119.45  3.000
 JLO  C17  C4   C3   120.33  3.000
 JLO  H1   C5   C6   118.89  3.000
 JLO  H1   C5   C4   118.29  3.000
 JLO  C6   C5   C4   122.82  3.000
 JLO  C7   C6   C1   123.84  3.000
 JLO  C7   C6   C5   119.30  3.000
 JLO  C1   C6   C5   116.86  3.000
 JLO  H2   C1   C6   119.87  3.000
 JLO  H2   C1   C2   117.68  3.000
 JLO  C6   C1   C2   122.44  3.000
 JLO  H4   C17  H3   106.18  3.000
 JLO  H4   C17  C16  109.30  3.000
 JLO  H3   C17  C16  110.75  3.000
 JLO  H4   C17  C4   109.72  3.000
 JLO  H3   C17  C4   109.94  3.000
 JLO  C16  C17  C4   110.84  3.000
 JLO  H6   C16  H5   107.26  3.000
 JLO  H6   C16  C15  109.38  3.000
 JLO  H5   C16  C15  109.49  3.000
 JLO  H6   C16  C17  110.86  3.000
 JLO  H5   C16  C17  110.25  3.000
 JLO  C15  C16  C17  109.57  3.000
 JLO  H8   C15  H7   106.75  3.000
 JLO  H8   C15  N1   110.91  3.000
 JLO  H7   C15  N1   107.83  3.000
 JLO  H8   C15  C16  109.87  3.000
 JLO  H7   C15  C16  110.11  3.000
 JLO  N1   C15  C16  111.25  3.000
 JLO  C14  N1   C15  116.24  3.000
 JLO  C14  N1   C3   120.68  3.000
 JLO  C15  N1   C3   120.81  3.000
 JLO  H10  C12  H9   106.26  3.000
 JLO  H10  C12  C13  110.84  3.000
 JLO  H9   C12  C13  109.11  3.000
 JLO  H10  C12  C2   109.85  3.000
 JLO  H9   C12  C2   109.42  3.000
 JLO  C13  C12  C2   111.23  3.000
 JLO  H12  C13  H11  107.26  3.000
 JLO  H12  C13  C14  109.49  3.000
 JLO  H11  C13  C14  109.40  3.000
 JLO  H12  C13  C12  110.54  3.000
 JLO  H11  C13  C12  110.65  3.000
 JLO  C14  C13  C12  109.46  3.000
 JLO  H14  C14  H13  106.65  3.000
 JLO  H14  C14  C13  109.98  3.000
 JLO  H13  C14  C13  110.16  3.000
 JLO  H14  C14  N1   110.97  3.000
 JLO  H13  C14  N1   107.86  3.000
 JLO  C13  C14  N1   111.11  3.000
 JLO  H15  C7   C8   118.65  3.000
 JLO  H15  C7   C6   114.37  3.000
 JLO  C8   C7   C6   126.97  3.000
 JLO  H16  C8   C9   115.53  3.000
 JLO  H16  C8   C7   119.67  3.000
 JLO  C9   C8   C7   124.80  3.000
 JLO  C18  C9   C10  123.85  3.000
 JLO  C18  C9   C8   118.29  3.000
 JLO  C10  C9   C8   117.85  3.000
 JLO  H17  C10  C11  115.64  3.000
 JLO  H17  C10  C9   118.44  3.000
 JLO  C11  C10  C9   125.92  3.000
 JLO  O1   C11  H18  119.47  3.000
 JLO  O1   C11  C10  123.57  3.000
 JLO  H18  C11  C10  116.96  3.000
 JLO  H23  C18  H22  107.69  3.000
 JLO  H23  C18  H21  106.99  3.000
 JLO  H22  C18  H21  107.58  3.000
 JLO  H23  C18  C9   110.43  3.000
 JLO  H22  C18  C9   113.47  3.000
 JLO  H21  C18  C9   110.40  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
 JLO  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 JLO  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 JLO  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 JLO  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 JLO  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 JLO  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 JLO  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 JLO  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 JLO  CONST_09  H1   C5   C4   C3    180.00   0.0  0
 JLO  CONST_10  H2   C1   C2   C3    180.00   0.0  0
 JLO  Var_01    C15  N1   C3   C2   -172.46  30.0  1
 JLO  Var_02    C14  C13  C12  C2     50.30  30.0  1
 JLO  Var_03    C16  C15  N1   C3    -36.25  30.0  1
 JLO  Var_04    C13  C14  N1   C3     38.25  30.0  1
 JLO  Var_05    C16  C17  C4   C3     25.17  30.0  1
 JLO  Var_06    C13  C12  C2   C3    -24.07  30.0  1
 JLO  Var_07    C15  C16  C17  C4    -51.11  30.0  1
 JLO  Var_08    N1   C15  C16  C17    57.15  30.0  1
 JLO  Var_09    C12  C13  C14  N1    -57.74  30.0  1
 JLO  Var_10    C8   C7   C6   C5   -178.84  30.0  2
 JLO  Var_11    C9   C8   C7   C6   -179.62   0.0  2
 JLO  Var_12    C11  C10  C9   C8   -179.89   0.0  2
 JLO  Var_13    C10  C9   C8   C7   -179.64  30.0  2
 JLO  Var_14    O1   C11  C10  C9   -179.77  30.0  2
 JLO  Var_15    H21  C18  C9   C8     57.13  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
 JLO  plan-1  C6   0.020
 JLO  plan-1  C7   0.020
 JLO  plan-1  C8   0.020
 JLO  plan-1  C9   0.020
 JLO  plan-1  H15  0.020
 JLO  plan-1  H16  0.020
 JLO  plan-2  C2   0.020
 JLO  plan-2  C3   0.020
 JLO  plan-2  C4   0.020
 JLO  plan-2  C5   0.020
 JLO  plan-2  C6   0.020
 JLO  plan-2  C1   0.020
 JLO  plan-2  C17  0.020
 JLO  plan-2  N1   0.020
 JLO  plan-2  C12  0.020
 JLO  plan-2  C7   0.020
 JLO  plan-2  H1   0.020
 JLO  plan-2  H2   0.020
 JLO  plan-3  C8   0.020
 JLO  plan-3  C9   0.020
 JLO  plan-3  C10  0.020
 JLO  plan-3  C11  0.020
 JLO  plan-3  C18  0.020
 JLO  plan-3  H17  0.020
 JLO  plan-4  C10  0.020
 JLO  plan-4  C11  0.020
 JLO  plan-4  H18  0.020
 JLO  plan-4  O1   0.020

