# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:06:14 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)N1C(=O)NC2=C1C(=O)N(c3ccccc3)c4ncccc24
#
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
 4PX  4PX  3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione  ligand  44  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4PX
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
 4PX  N    N  N     0  -0.428   3.0166   1.5989  -0.0187
 4PX  C    C  CR16  0  -0.336   2.3601   3.9017  -0.0146
 4PX  O    O  O     0  -0.471   0.0575  -1.8665   0.0452
 4PX  C1   C  CR16  0  -0.057   3.3137   2.8869  -0.0239
 4PX  C2   C  CR66  0   0.467   1.7381   1.2534  -0.0034
 4PX  C3   C  CR66  0  -0.049   0.6944   2.1895   0.0063
 4PX  C4   C  CR16  0  -0.189   1.0294   3.5431   0.0007
 4PX  N5   N  NR6   0  -0.712   1.4390  -0.0923   0.0042
 4PX  C6   C  CR6   0   0.564   0.1582  -0.6505   0.0236
 4PX  C7   C  CR56  0   0.134  -0.9136   0.3217   0.0175
 4PX  C8   C  CR56  0   0.414  -0.6214   1.6572   0.0182
 4PX  C9   C  CR6   0   0.311   2.5250  -1.0266  -0.0016
 4PX  C10  C  CR16  0  -0.255   3.0682  -1.4521   1.1993
 4PX  C11  C  CR16  0  -0.268   4.1248  -2.3518   1.1901
 4PX  C12  C  CR16  0  -0.246   4.6300  -2.8215  -0.0155
 4PX  C13  C  CR16  0  -0.267   4.0764  -2.3903  -1.2140
 4PX  C14  C  CR16  0  -0.257   3.0205  -1.4895  -1.2093
 4PX  N15  N  NR5   0  -0.614  -2.3172   0.2001   0.0304
 4PX  C16  C  CR5   0   0.663  -2.8586   1.4715   0.0432
 4PX  N17  N  NR15  0  -0.740  -1.7899   2.3363   0.0329
 4PX  O18  O  O     0  -0.497  -4.0222   1.8276   0.0602
 4PX  C19  C  CT    0   0.060  -3.0888  -1.0771   0.0081
 4PX  C20  C  CH2   0  -0.143  -4.6123  -0.8110  -0.0167
 4PX  O21  O  OH1   0  -0.672  -5.2424  -2.0742  -0.0382
 4PX  C22  C  CH3   0  -0.665  -2.7374  -1.8365  -1.2739
 4PX  C23  C  CH3   0  -0.660  -2.7803  -1.8582   1.2877
 4PX  H1   H  HCR6  0   0.280   2.6626   4.9387  -0.0202
 4PX  H2   H  HCR6  0   0.276   4.3691   3.1324  -0.0372
 4PX  H3   H  HCR6  0   0.277   0.2588   4.3030   0.0075
 4PX  H5   H  HCR6  0   0.265   2.6700  -1.0808   2.1350
 4PX  H6   H  HCR6  0   0.263   4.5539  -2.6836   2.1263
 4PX  H7   H  HCR6  0   0.262   5.4548  -3.5217  -0.0208
 4PX  H8   H  HCR6  0   0.263   4.4668  -2.7529  -2.1557
 4PX  H9   H  HCR6  0   0.265   2.5866  -1.1463  -2.1397
 4PX  H10  H  HCH2  0   0.216  -4.9176  -0.2479   0.8690
 4PX  H11  H  HCH2  0   0.214  -4.8862  -0.2317  -0.9031
 4PX  H12  H  HOH1  0   0.459  -6.1910  -1.9207  -0.0490
 4PX  H13  H  HCH3  0   0.257  -1.6861  -2.0959  -1.3270
 4PX  H14  H  HCH3  0   0.241  -3.3069  -2.7619  -1.3277
 4PX  H15  H  HCH3  0   0.227  -2.9935  -1.2341  -2.1475
 4PX  H16  H  HCH3  0   0.227  -3.1217  -1.2978   2.1600
 4PX  H17  H  HCH3  0   0.239  -3.3008  -2.8137   1.2795
 4PX  H18  H  HCH3  0   0.256  -1.7218  -2.0633   1.4025
 4PX  H4   H  HNR5  0   0.429  -1.9085   3.3376   0.0401

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
 4PX  C    C1   aromatic  1.393  0.020  1.393
 4PX  C    C4   aromatic  1.378  0.020  1.378
 4PX  C1   N    aromatic  1.322  0.020  1.322
 4PX  C4   C3   aromatic  1.394  0.020  1.394
 4PX  N    C2   aromatic  1.324  0.020  1.324
 4PX  C3   C2   aromatic  1.402  0.020  1.402
 4PX  C3   C8   single    1.419  0.020  1.419
 4PX  C2   N5   single    1.379  0.020  1.379
 4PX  N17  C8   single    1.352  0.020  1.352
 4PX  N17  C16  single    1.375  0.020  1.375
 4PX  C8   C7   double    1.367  0.020  1.367
 4PX  N5   C9   single    1.433  0.020  1.433
 4PX  N5   C6   single    1.397  0.020  1.397
 4PX  C10  C9   aromatic  1.385  0.020  1.385
 4PX  C10  C11  aromatic  1.388  0.020  1.388
 4PX  C9   C14  aromatic  1.385  0.020  1.385
 4PX  C16  O18  double    1.217  0.020  1.217
 4PX  C16  N15  single    1.382  0.020  1.382
 4PX  C11  C12  aromatic  1.389  0.020  1.389
 4PX  C7   C6   single    1.447  0.020  1.447
 4PX  C7   N15  single    1.409  0.020  1.409
 4PX  C14  C13  aromatic  1.388  0.020  1.388
 4PX  C6   O    double    1.220  0.020  1.220
 4PX  C12  C13  aromatic  1.389  0.020  1.389
 4PX  N15  C19  single    1.492  0.020  1.492
 4PX  C19  C20  single    1.547  0.020  1.547
 4PX  C19  C23  single    1.531  0.020  1.531
 4PX  C19  C22  single    1.531  0.020  1.531
 4PX  O21  C20  single    1.412  0.020  1.412
 4PX  C    H1   single    0.930  0.020  1.080
 4PX  C1   H2   single    0.930  0.020  1.080
 4PX  C4   H3   single    0.930  0.020  1.080
 4PX  C10  H5   single    0.930  0.020  1.080
 4PX  C11  H6   single    0.930  0.020  1.080
 4PX  C12  H7   single    0.930  0.020  1.080
 4PX  C13  H8   single    0.930  0.020  1.080
 4PX  C14  H9   single    0.930  0.020  1.080
 4PX  C20  H10  single    0.970  0.020  1.090
 4PX  C20  H11  single    0.970  0.020  1.090
 4PX  O21  H12  single    0.850  0.020  0.980
 4PX  C22  H13  single    0.970  0.020  1.090
 4PX  C22  H14  single    0.970  0.020  1.090
 4PX  C22  H15  single    0.970  0.020  1.090
 4PX  C23  H16  single    0.970  0.020  1.090
 4PX  C23  H17  single    0.970  0.020  1.090
 4PX  C23  H18  single    0.970  0.020  1.090
 4PX  N17  H4   single    0.860  0.020  1.020

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
 4PX  C2   N    C1   118.11  3.000
 4PX  H1   C    C4   121.35  3.000
 4PX  H1   C    C1   120.52  3.000
 4PX  C4   C    C1   118.14  3.000
 4PX  H2   C1   C    120.13  3.000
 4PX  H2   C1   N    116.09  3.000
 4PX  C    C1   N    123.79  3.000
 4PX  N5   C2   C3   119.35  3.000
 4PX  N5   C2   N    117.65  3.000
 4PX  C3   C2   N    122.99  3.000
 4PX  C8   C3   C4   125.93  3.000
 4PX  C8   C3   C2   116.09  3.000
 4PX  C4   C3   C2   117.99  3.000
 4PX  H3   C4   C3   120.70  3.000
 4PX  H3   C4   C    120.32  3.000
 4PX  C3   C4   C    118.99  3.000
 4PX  C9   N5   C6   115.75  3.000
 4PX  C6   N5   C2   126.08  3.000
 4PX  C9   N5   C2   118.17  3.000
 4PX  C7   C6   N5   114.24  3.000
 4PX  C7   C6   O    127.47  3.000
 4PX  N5   C6   O    118.29  3.000
 4PX  N15  C7   C8   107.29  3.000
 4PX  N15  C7   C6   132.83  3.000
 4PX  C8   C7   C6   119.87  3.000
 4PX  N17  C8   C7   107.82  3.000
 4PX  C7   C8   C3   124.36  3.000
 4PX  N17  C8   C3   127.82  3.000
 4PX  C14  C9   C10  120.87  3.000
 4PX  C14  C9   N5   119.52  3.000
 4PX  C10  C9   N5   119.61  3.000
 4PX  H5   C10  C11  120.54  3.000
 4PX  H5   C10  C9   119.99  3.000
 4PX  C11  C10  C9   119.47  3.000
 4PX  H6   C11  C12  120.20  3.000
 4PX  H6   C11  C10  119.67  3.000
 4PX  C12  C11  C10  120.13  3.000
 4PX  H7   C12  C13  120.04  3.000
 4PX  H7   C12  C11  120.02  3.000
 4PX  C13  C12  C11  119.94  3.000
 4PX  H8   C13  C14  119.67  3.000
 4PX  H8   C13  C12  120.21  3.000
 4PX  C14  C13  C12  120.12  3.000
 4PX  H9   C14  C13  120.51  3.000
 4PX  H9   C14  C9   120.01  3.000
 4PX  C13  C14  C9   119.48  3.000
 4PX  C19  N15  C16  125.80  3.000
 4PX  C19  N15  C7   126.07  3.000
 4PX  C16  N15  C7   108.11  3.000
 4PX  O18  C16  N17  124.01  3.000
 4PX  O18  C16  N15  130.08  3.000
 4PX  N17  C16  N15  105.91  3.000
 4PX  H4   N17  C16  122.22  3.000
 4PX  H4   N17  C8   126.92  3.000
 4PX  C16  N17  C8   110.86  3.000
 4PX  C23  C19  C22  113.62  3.000
 4PX  C22  C19  C20  107.34  3.000
 4PX  C23  C19  C20  107.44  3.000
 4PX  C22  C19  N15  108.57  3.000
 4PX  C23  C19  N15  108.67  3.000
 4PX  C20  C19  N15  111.24  3.000
 4PX  H11  C20  H10  108.30  3.000
 4PX  H11  C20  O21  110.47  3.000
 4PX  H10  C20  O21  110.40  3.000
 4PX  H11  C20  C19  110.53  3.000
 4PX  H10  C20  C19  110.54  3.000
 4PX  O21  C20  C19  106.61  3.000
 4PX  H12  O21  C20  107.33  3.000
 4PX  H15  C22  H14  107.88  3.000
 4PX  H15  C22  H13  108.69  3.000
 4PX  H14  C22  H13  107.56  3.000
 4PX  H15  C22  C19  110.03  3.000
 4PX  H14  C22  C19  110.07  3.000
 4PX  H13  C22  C19  112.48  3.000
 4PX  H18  C23  H17  107.56  3.000
 4PX  H18  C23  H16  108.53  3.000
 4PX  H17  C23  H16  107.89  3.000
 4PX  H18  C23  C19  112.44  3.000
 4PX  H17  C23  C19  110.21  3.000
 4PX  H16  C23  C19  110.07  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
 4PX  CONST_01  C4   C    C1   N       0.00   0.0  0
 4PX  CONST_02  C4   C3   C2   N       0.00   0.0  0
 4PX  CONST_03  C2   N    C1   C       0.00   0.0  0
 4PX  CONST_04  C2   C3   C4   C       0.00   0.0  0
 4PX  CONST_05  C3   C4   C    C1      0.00   0.0  0
 4PX  CONST_06  C3   C2   N    C1      0.00   0.0  0
 4PX  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 4PX  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 4PX  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 4PX  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 4PX  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 4PX  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 4PX  CONST_13  C11  C10  C9   N5    180.00   0.0  0
 4PX  CONST_14  C13  C14  C9   N5    180.00   0.0  0
 4PX  CONST_15  C7   C6   N5   C2      0.00   0.0  0
 4PX  CONST_16  C16  N17  C8   C7      0.00   0.0  0
 4PX  CONST_17  C9   N5   C6   C7    180.00   0.0  0
 4PX  CONST_18  N17  C16  N15  C7      0.00   0.0  0
 4PX  CONST_19  N15  C16  N17  C8      0.00   0.0  0
 4PX  CONST_20  C16  N15  C7   C8      0.00   0.0  0
 4PX  CONST_21  N17  C8   C7   N15     0.00   0.0  0
 4PX  CONST_22  C2   N5   C6   O     180.00   0.0  0
 4PX  CONST_23  C9   N5   C6   O       0.00   0.0  0
 4PX  CONST_24  O18  C16  N15  C7    180.00   0.0  0
 4PX  CONST_25  O18  C16  N17  C8    180.00   0.0  0
 4PX  CONST_26  C19  N15  C7   C8    180.00   0.0  0
 4PX  CONST_27  C19  N15  C16  N17   180.00   0.0  0
 4PX  CONST_28  H1   C    C1   N     180.00   0.0  0
 4PX  CONST_29  H3   C4   C    C1    180.00   0.0  0
 4PX  CONST_30  H2   C1   N    C2    180.00   0.0  0
 4PX  CONST_31  H5   C10  C9   N5      0.00   0.0  0
 4PX  CONST_32  H9   C14  C9   N5      0.00   0.0  0
 4PX  CONST_33  H6   C11  C10  C9    180.00   0.0  0
 4PX  CONST_34  H8   C13  C14  C9    180.00   0.0  0
 4PX  CONST_35  H7   C12  C11  C10   180.00   0.0  0
 4PX  CONST_36  H4   N17  C8   C7    180.00   0.0  0
 4PX  CONST_37  C19  N15  C16  O18     0.00   0.0  0
 4PX  Var_01    C10  C9   N5   C2     88.97  30.0  2
 4PX  Var_02    C20  C19  N15  C7   -178.07  30.0  3
 4PX  Var_03    O21  C20  C19  N15   179.93  30.0  3
 4PX  Var_04    H16  C23  C19  N15    63.33  30.0  3
 4PX  Var_05    H13  C22  C19  N15    61.53  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
 4PX  plan-1  N5   0.020
 4PX  plan-1  C9   0.020
 4PX  plan-1  C10  0.020
 4PX  plan-1  C11  0.020
 4PX  plan-1  C12  0.020
 4PX  plan-1  C13  0.020
 4PX  plan-1  C14  0.020
 4PX  plan-1  H5   0.020
 4PX  plan-1  H6   0.020
 4PX  plan-1  H7   0.020
 4PX  plan-1  H8   0.020
 4PX  plan-1  H9   0.020
 4PX  plan-2  N    0.020
 4PX  plan-2  C    0.020
 4PX  plan-2  O    0.020
 4PX  plan-2  C1   0.020
 4PX  plan-2  C2   0.020
 4PX  plan-2  C3   0.020
 4PX  plan-2  C4   0.020
 4PX  plan-2  N5   0.020
 4PX  plan-2  C6   0.020
 4PX  plan-2  C7   0.020
 4PX  plan-2  C8   0.020
 4PX  plan-2  C9   0.020
 4PX  plan-2  N15  0.020
 4PX  plan-2  C16  0.020
 4PX  plan-2  N17  0.020
 4PX  plan-2  O18  0.020
 4PX  plan-2  C19  0.020
 4PX  plan-2  H1   0.020
 4PX  plan-2  H2   0.020
 4PX  plan-2  H3   0.020
 4PX  plan-2  H4   0.020

