# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 29 22:00:36 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
#
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
 027  027  7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one  ligand  55  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_027
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
 027  N1    N  N     0  -0.319  -2.2780  -0.7707  -0.0373
 027  N2    N  NR6   0  -0.361  -1.5654  -1.9215  -0.0659
 027  C3    C  CR6   0   0.469  -1.6671   0.3620  -0.0420
 027  C4    C  CR6   0   0.558  -0.2152  -2.0206  -0.1158
 027  C5    C  CR66  0  -0.029   0.4964  -0.7330  -0.1206
 027  C6    C  CR66  0   0.003  -0.2227   0.4649  -0.0768
 027  C7    C  CR5   0   0.463  -3.7789   1.6461   0.0098
 027  N8    N  NH1   0  -0.772  -2.4035   1.5129  -0.0147
 027  C9    C  CR15  0  -0.561  -4.8055   0.6784   0.0223
 027  N10   N  NR15  0  -0.475  -5.5964   2.7042   0.0450
 027  N11   N  N     0  -0.339  -4.2705   2.8727   0.0240
 027  N12   N  NT    0  -0.527   3.9923   0.4378  -0.1306
 027  C13   C  CR16  0  -0.401   1.8823  -0.7419  -0.1542
 027  C14   C  CR6   0   0.430   2.6176   0.4478  -0.1421
 027  C15   C  CR5   0   0.398  -5.9714   1.4175   0.0451
 027  C16   C  CR16  0  -0.300   0.5063   1.6576  -0.0732
 027  N17   N  NT    0  -0.413   6.8387   0.4469  -0.2517
 027  O18   O  O     0  -0.503   0.3732  -3.0999  -0.1523
 027  C19   C  CH1   0  -0.107  -2.4120  -3.1192  -0.0517
 027  C20   C  CR16  0  -0.342   1.8813   1.6530  -0.1112
 027  C21   C  CH2   0  -0.315   4.7334   1.6783  -0.0080
 027  C22   C  CH2   0  -0.310   4.7212  -0.5710  -0.8854
 027  C23   C  CH2   0  -0.283   6.0989  -0.7960  -0.2974
 027  C24   C  CH2   0  -0.278   6.1195   1.4109   0.5518
 027  C25   C  CH3   0  -0.519   8.1882   0.2526   0.2265
 027  C26   C  CH3   0  -0.732  -7.3924   0.9817   0.0673
 027  C27   C  CH3   0  -0.654  -3.2373  -3.1807   1.2253
 027  C28   C  CH3   0  -0.653  -3.2798  -3.1792  -1.3005
 027  HN8   H  HNH1  0   0.411  -1.9063   2.3867  -0.0172
 027  H9    H  HCR5  0   0.281  -4.7170  -0.3912   0.0155
 027  H13   H  HCR6  0   0.270   2.3796  -1.7005  -0.1629
 027  H16   H  HCR6  0   0.254   0.0176   2.6236  -0.0557
 027  H19   H  HCH1  0   0.261  -1.7282  -3.9646  -0.0629
 027  H20   H  HCR6  0   0.284   2.3865   2.6075  -0.1345
 027  H21   H  HCH2  0   0.226   4.8121   2.1929  -0.9758
 027  H21A  H  HCH2  0   0.258   4.2249   2.3489   0.6834
 027  H22   H  HCH2  0   0.263   4.1853  -1.5162  -0.8850
 027  H22A  H  HCH2  0   0.229   4.8207  -0.2524  -1.9319
 027  H23   H  HCH2  0   0.244   6.6328  -1.5122  -0.9263
 027  H23A  H  HCH2  0   0.197   5.9973  -1.2509   0.7034
 027  H24   H  HCH2  0   0.196   6.0199   1.0727   1.5980
 027  H24A  H  HCH2  0   0.244   6.6725   2.3528   0.5700
 027  H25   H  HCH3  0   0.194   8.2346  -0.1167   1.2629
 027  H25A  H  HCH3  0   0.234   8.7067  -0.4683  -0.4071
 027  H25B  H  HCH3  0   0.234   8.7403   1.1927   0.1839
 027  H26   H  HCH3  0   0.258  -7.9043   1.3276   0.9663
 027  H26A  H  HCH3  0   0.257  -7.9428   1.3650  -0.7929
 027  H26B  H  HCH3  0   0.259  -7.4506  -0.1041   0.0456
 027  H27   H  HCH3  0   0.232  -3.9596  -2.3659   1.2779
 027  H27A  H  HCH3  0   0.234  -3.7892  -4.1205   1.2557
 027  H27B  H  HCH3  0   0.236  -2.6030  -3.1367   2.1111
 027  H28   H  HCH3  0   0.234  -3.8413  -4.1137  -1.3098
 027  H28A  H  HCH3  0   0.232  -3.9950  -2.3571  -1.3314
 027  H28B  H  HCH3  0   0.235  -2.6748  -3.1443  -2.2071
 027  HN10  H  HNR5  0   0.415  -6.1956   3.5135   0.0605

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
 027  C3   N1    double    1.287  0.020  1.287
 027  N2   N1    single    1.354  0.020  1.354
 027  C4   N2    single    1.355  0.020  1.355
 027  N2   C19   single    1.467  0.020  1.467
 027  C6   C3    single    1.448  0.020  1.448
 027  C3   N8    single    1.367  0.020  1.367
 027  C5   C4    single    1.471  0.020  1.471
 027  O18  C4    double    1.230  0.020  1.230
 027  C13  C5    aromatic  1.386  0.020  1.386
 027  C5   C6    aromatic  1.398  0.020  1.398
 027  C16  C6    aromatic  1.398  0.020  1.398
 027  N8   C7    single    1.382  0.020  1.382
 027  N11  C7    aromatic  1.321  0.020  1.321
 027  C7   C9    aromatic  1.411  0.020  1.411
 027  N8   HN8   single    0.860  0.020  1.020
 027  C9   C15   aromatic  1.381  0.020  1.381
 027  C9   H9    single    0.930  0.020  1.080
 027  N11  N10   aromatic  1.337  0.020  1.337
 027  N10  C15   aromatic  1.340  0.020  1.340
 027  C22  N12   single    1.456  0.020  1.456
 027  N12  C21   single    1.450  0.020  1.450
 027  N12  C14   single    1.375  0.020  1.375
 027  C14  C13   aromatic  1.399  0.020  1.399
 027  C13  H13   single    0.930  0.020  1.080
 027  C14  C20   aromatic  1.413  0.020  1.413
 027  C15  C26   single    1.486  0.020  1.486
 027  C20  C16   aromatic  1.376  0.020  1.376
 027  C16  H16   single    0.930  0.020  1.080
 027  C25  N17   single    1.445  0.020  1.445
 027  C23  N17   single    1.447  0.020  1.447
 027  N17  C24   single    1.446  0.020  1.446
 027  C19  C27   single    1.522  0.020  1.522
 027  C19  C28   single    1.522  0.020  1.522
 027  C19  H19   single    0.970  0.020  1.090
 027  C20  H20   single    0.930  0.020  1.080
 027  C24  C21   single    1.519  0.020  1.519
 027  C21  H21   single    0.970  0.020  1.090
 027  C21  H21A  single    0.970  0.020  1.090
 027  C23  C22   single    1.515  0.020  1.515
 027  C22  H22   single    0.970  0.020  1.090
 027  C22  H22A  single    0.970  0.020  1.090
 027  C23  H23   single    0.970  0.020  1.090
 027  C23  H23A  single    0.970  0.020  1.090
 027  C24  H24   single    0.970  0.020  1.090
 027  C24  H24A  single    0.970  0.020  1.090
 027  C25  H25   single    0.970  0.020  1.090
 027  C25  H25A  single    0.970  0.020  1.090
 027  C25  H25B  single    0.970  0.020  1.090
 027  C26  H26   single    0.970  0.020  1.090
 027  C26  H26A  single    0.970  0.020  1.090
 027  C26  H26B  single    0.970  0.020  1.090
 027  C27  H27   single    0.970  0.020  1.090
 027  C27  H27A  single    0.970  0.020  1.090
 027  C27  H27B  single    0.970  0.020  1.090
 027  C28  H28   single    0.970  0.020  1.090
 027  C28  H28A  single    0.970  0.020  1.090
 027  C28  H28B  single    0.970  0.020  1.090
 027  N10  HN10  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
 027  C3    N1   N2    119.88  3.000
 027  C19   N2   C4    121.06  3.000
 027  C19   N2   N1    112.96  3.000
 027  C4    N2   N1    125.98  3.000
 027  N8    C3   C6    118.56  3.000
 027  N8    C3   N1    119.04  3.000
 027  C6    C3   N1    122.41  3.000
 027  O18   C4   C5    122.46  3.000
 027  O18   C4   N2    122.83  3.000
 027  C5    C4   N2    114.72  3.000
 027  C13   C5   C6    121.37  3.000
 027  C6    C5   C4    120.08  3.000
 027  C13   C5   C4    118.55  3.000
 027  C16   C6   C5    117.58  3.000
 027  C16   C6   C3    125.49  3.000
 027  C5    C6   C3    116.93  3.000
 027  N11   C7   C9    111.46  3.000
 027  C9    C7   N8    131.16  3.000
 027  N11   C7   N8    117.38  3.000
 027  HN8   N8   C7    114.11  3.000
 027  HN8   N8   C3    117.74  3.000
 027  C7    N8   C3    128.16  3.000
 027  H9    C9   C15   127.11  3.000
 027  H9    C9   C7    128.57  3.000
 027  C15   C9   C7    104.33  3.000
 027  HN10  N10  C15   127.23  3.000
 027  HN10  N10  N11   119.28  3.000
 027  C15   N10  N11   113.48  3.000
 027  N10   N11  C7    104.61  3.000
 027  C22   N12  C21   112.38  3.000
 027  C21   N12  C14   120.36  3.000
 027  C22   N12  C14   120.10  3.000
 027  H13   C13  C14   120.87  3.000
 027  H13   C13  C5    117.79  3.000
 027  C14   C13  C5    121.32  3.000
 027  C20   C14  C13   116.86  3.000
 027  C20   C14  N12   121.82  3.000
 027  C13   C14  N12   121.30  3.000
 027  C26   C15  N10   123.29  3.000
 027  C26   C15  C9    130.58  3.000
 027  N10   C15  C9    106.12  3.000
 027  H16   C16  C20   117.04  3.000
 027  H16   C16  C6    121.73  3.000
 027  C20   C16  C6    121.22  3.000
 027  C25   N17  C24   111.73  3.000
 027  C24   N17  C23   109.62  3.000
 027  C25   N17  C23   111.86  3.000
 027  H19   C19  C28   108.63  3.000
 027  H19   C19  C27   108.56  3.000
 027  C28   C19  C27   112.20  3.000
 027  H19   C19  N2    105.77  3.000
 027  C28   C19  N2    110.69  3.000
 027  C27   C19  N2    110.74  3.000
 027  H20   C20  C16   117.72  3.000
 027  H20   C20  C14   120.64  3.000
 027  C16   C20  C14   121.63  3.000
 027  H21A  C21  H21   107.70  3.000
 027  H21A  C21  C24   107.49  3.000
 027  H21   C21  C24   109.98  3.000
 027  H21A  C21  N12   109.98  3.000
 027  H21   C21  N12   111.27  3.000
 027  C24   C21  N12   110.31  3.000
 027  H22A  C22  H22   107.30  3.000
 027  H22A  C22  C23   109.30  3.000
 027  H22   C22  C23   108.61  3.000
 027  H22A  C22  N12   109.78  3.000
 027  H22   C22  N12   110.84  3.000
 027  C23   C22  N12   110.92  3.000
 027  H23A  C23  H23   107.26  3.000
 027  H23A  C23  C22   109.23  3.000
 027  H23   C23  C22   108.57  3.000
 027  H23A  C23  N17   111.85  3.000
 027  H23   C23  N17   109.35  3.000
 027  C22   C23  N17   110.46  3.000
 027  H24A  C24  H24   107.10  3.000
 027  H24A  C24  C21   108.45  3.000
 027  H24   C24  C21   108.72  3.000
 027  H24A  C24  N17   109.40  3.000
 027  H24   C24  N17   111.53  3.000
 027  C21   C24  N17   111.49  3.000
 027  H25B  C25  H25A  107.83  3.000
 027  H25B  C25  H25   107.72  3.000
 027  H25A  C25  H25   107.75  3.000
 027  H25B  C25  N17   110.12  3.000
 027  H25A  C25  N17   109.91  3.000
 027  H25   C25  N17   113.32  3.000
 027  H26B  C26  H26A  107.95  3.000
 027  H26B  C26  H26   107.93  3.000
 027  H26A  C26  H26   107.56  3.000
 027  H26B  C26  C15   110.09  3.000
 027  H26A  C26  C15   111.56  3.000
 027  H26   C26  C15   111.59  3.000
 027  H27B  C27  H27A  107.85  3.000
 027  H27B  C27  H27   108.43  3.000
 027  H27A  C27  H27   107.91  3.000
 027  H27B  C27  C19   111.38  3.000
 027  H27A  C27  C19   109.43  3.000
 027  H27   C27  C19   111.69  3.000
 027  H28B  C28  H28A  108.44  3.000
 027  H28B  C28  H28   107.82  3.000
 027  H28A  C28  H28   107.96  3.000
 027  H28B  C28  C19   111.38  3.000
 027  H28A  C28  C19   111.57  3.000
 027  H28   C28  C19   109.54  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
 027  CONST_01  C20   C14  C13  C5      0.00   0.0  0
 027  CONST_02  C20   C16  C6   C5      0.00   0.0  0
 027  CONST_03  C14   C13  C5   C6      0.00   0.0  0
 027  CONST_04  C14   C20  C16  C6      0.00   0.0  0
 027  CONST_05  C15   N10  N11  C7      0.00   0.0  0
 027  CONST_06  N10   C15  C9   C7      0.00   0.0  0
 027  CONST_07  N10   N11  C7   C9      0.00   0.0  0
 027  CONST_08  N11   N10  C15  C9      0.00   0.0  0
 027  CONST_09  C15   C9   C7   N11     0.00   0.0  0
 027  CONST_10  C16   C6   C5   C13     0.00   0.0  0
 027  CONST_11  C16   C20  C14  C13     0.00   0.0  0
 027  CONST_12  N12   C14  C13  C5    180.00   0.0  0
 027  CONST_13  C16   C20  C14  N12   180.00   0.0  0
 027  CONST_14  C5    C4   N2   N1      0.00   0.0  0
 027  CONST_15  C6    C3   N1   N2      0.00   0.0  0
 027  CONST_16  C26   C15  C9   C7    180.00   0.0  0
 027  CONST_17  N10   N11  C7   N8    180.00   0.0  0
 027  CONST_18  C15   C9   C7   N8    180.00   0.0  0
 027  CONST_19  C26   C15  N10  N11   180.00   0.0  0
 027  CONST_20  C7    N8   C3   N1      0.00   0.0  0
 027  CONST_21  N11   C7   N8   C3    180.00   0.0  0
 027  CONST_22  C9    C7   N8   C3      0.00   0.0  0
 027  CONST_23  C7    N8   C3   C6    180.00   0.0  0
 027  CONST_24  O18   C4   N2   N1    180.00   0.0  0
 027  CONST_25  N8    C3   N1   N2    180.00   0.0  0
 027  CONST_26  C19   N2   C4   C5    180.00   0.0  0
 027  CONST_27  H16   C16  C6   C3      0.00   0.0  0
 027  CONST_28  H13   C13  C5   C4      0.00   0.0  0
 027  CONST_29  H20   C20  C16  C6    180.00   0.0  0
 027  CONST_30  HN10  N10  N11  C7    180.00   0.0  0
 027  CONST_31  H9    C9   C15  N10   180.00   0.0  0
 027  CONST_32  C19   N2   C4   O18     0.00   0.0  0
 027  CONST_33  HN8   N8   C7   C9    180.00   0.0  0
 027  Var_01    N17   C23  C22  N12   -56.70  30.0  1
 027  Var_02    N17   C24  C21  N12    55.83  30.0  1
 027  Var_03    C22   N12  C14  C13    36.89  30.0  1
 027  Var_04    C23   C22  N12  C14  -155.39  30.0  1
 027  Var_05    C24   C21  N12  C14   156.42  30.0  1
 027  Var_06    C23   N17  C24  C21   -59.10  30.0  1
 027  Var_07    C24   N17  C23  C22    59.11  30.0  1
 027  Var_08    C27   C19  N2   N1    -61.79  30.0  3
 027  Var_09    H26   C26  C15  C9    118.81  30.0  2
 027  Var_10    H25   C25  N17  C23   -63.20  30.0  3
 027  Var_11    H27   C27  C19  N2     65.65  30.0  3
 027  Var_12    H28   C28  C19  N2    175.49  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
 027  plan-1  C7    0.020
 027  plan-1  N8    0.020
 027  plan-1  C9    0.020
 027  plan-1  N10   0.020
 027  plan-1  N11   0.020
 027  plan-1  C15   0.020
 027  plan-1  C26   0.020
 027  plan-1  H9    0.020
 027  plan-1  HN10  0.020
 027  plan-2  N1    0.020
 027  plan-2  N2    0.020
 027  plan-2  C3    0.020
 027  plan-2  C4    0.020
 027  plan-2  C5    0.020
 027  plan-2  C6    0.020
 027  plan-2  C7    0.020
 027  plan-2  N8    0.020
 027  plan-2  N12   0.020
 027  plan-2  C13   0.020
 027  plan-2  C14   0.020
 027  plan-2  C16   0.020
 027  plan-2  O18   0.020
 027  plan-2  C19   0.020
 027  plan-2  C20   0.020
 027  plan-2  HN8   0.020
 027  plan-2  H13   0.020
 027  plan-2  H16   0.020
 027  plan-2  H20   0.020

