# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 05:34:46 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
#
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
 QXY  QXY  {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone  ligand  50  24  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QXY
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
 QXY  C4   C  CH2   0  -0.324  -4.1869   0.3129   1.8364
 QXY  C5   C  CH2   0  -0.281  -5.0968   0.8413   0.7415
 QXY  C6   C  C     0   0.515  -1.7975   0.4544   1.4130
 QXY  N1   N  NT    0  -0.450  -2.9590  -0.2156   1.2686
 QXY  C7   C  CR6   0  -0.082  -0.5533  -0.1712   0.8670
 QXY  C8   C  CR16  0  -0.257   0.2991   0.6049   0.0856
 QXY  N2   N  NR5   0  -0.324   4.3042  -0.8116  -0.3424
 QXY  C9   C  CR16  0  -0.271   1.5053   0.0909  -0.3577
 QXY  C10  C  CR6   0   0.091   1.9020  -1.1951   0.0018
 QXY  C11  C  CH2   0  -0.370   3.2196  -1.7533  -0.4749
 QXY  C12  C  CR5   0   0.431   4.9151  -0.4351   0.8017
 QXY  N3   N  N     0  -0.316   4.7360  -0.1245  -1.4062
 QXY  C13  C  CH3   0  -0.744   4.6042  -1.0383   2.1239
 QXY  C14  C  CR15  0  -0.577   5.8093   0.5489   0.4448
 QXY  C15  C  CR5   0   0.276   5.6554   0.7041  -0.9466
 QXY  O    O  O     0  -0.488  -1.7106   1.5250   2.0019
 QXY  C3   C  CH2   0  -0.323  -3.2188  -1.2400   0.2708
 QXY  C2   C  CH2   0  -0.274  -4.1572  -0.7057  -0.8009
 QXY  N    N  NT    0  -0.421  -5.3882  -0.2024  -0.2235
 QXY  C1   C  CH2   0  -0.270  -6.3313   0.2502  -1.2329
 QXY  C    C  CH3   0  -0.676  -6.9532  -0.8863  -2.0269
 QXY  C18  C  CR16  0  -0.245  -0.1637  -1.4577   1.2222
 QXY  C17  C  CR16  0  -0.293   1.0602  -1.9587   0.8007
 QXY  C16  C  CH3   0  -0.735   6.3795   1.6402  -1.8530
 QXY  H1   H  HCH2  0   0.266  -3.9608   1.0958   2.5548
 QXY  H2   H  HCH2  0   0.248  -4.6922  -0.4972   2.3705
 QXY  H3   H  HCH2  0   0.245  -6.0309   1.1808   1.1949
 QXY  H4   H  HCH2  0   0.199  -4.6254   1.7216   0.2711
 QXY  H5   H  HCR6  0   0.262   0.0157   1.6128  -0.1891
 QXY  H6   H  HCR6  0   0.257   2.1460   0.7021  -0.9814
 QXY  H7   H  HCH2  0   0.294   3.1602  -2.0224  -1.5298
 QXY  H8   H  HCH2  0   0.277   3.4645  -2.6665   0.0703
 QXY  H9   H  HCH3  0   0.256   4.7528  -2.1196   2.1226
 QXY  H10  H  HCH3  0   0.266   5.2550  -0.6157   2.8861
 QXY  H11  H  HCH3  0   0.255   3.5720  -0.8509   2.4249
 QXY  H12  H  HCR5  0   0.255   6.4854   1.0774   1.0979
 QXY  H13  H  HCH2  0   0.274  -2.2952  -1.5706  -0.1961
 QXY  H14  H  HCH2  0   0.247  -3.6710  -2.1057   0.7620
 QXY  H15  H  HCH2  0   0.195  -3.6294   0.0740  -1.3786
 QXY  H16  H  HCH2  0   0.249  -4.3763  -1.5203  -1.4926
 QXY  H18  H  HCH2  0   0.230  -7.1292   0.7896  -0.7168
 QXY  H19  H  HCH2  0   0.192  -5.8654   0.9758  -1.9204
 QXY  H20  H  HCH3  0   0.232  -7.7027  -0.4912  -2.7128
 QXY  H21  H  HCH3  0   0.226  -6.2245  -1.4330  -2.6260
 QXY  H22  H  HCH3  0   0.223  -7.4445  -1.5971  -1.3617
 QXY  H23  H  HCR6  0   0.269  -0.8018  -2.0682   1.8492
 QXY  H24  H  HCR6  0   0.260   1.3610  -2.9531   1.1076
 QXY  H25  H  HCH3  0   0.244   6.1659   2.6800  -1.6013
 QXY  H26  H  HCH3  0   0.244   7.4594   1.5074  -1.7792
 QXY  H27  H  HCH3  0   0.243   6.0898   1.4800  -2.8904

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
 QXY  C11  C10  single    1.508  0.020  1.508
 QXY  C11  N2   single    1.442  0.020  1.442
 QXY  C10  C9   aromatic  1.393  0.020  1.393
 QXY  C10  C17  aromatic  1.389  0.020  1.389
 QXY  C9   C8   aromatic  1.384  0.020  1.384
 QXY  C17  C18  aromatic  1.388  0.020  1.388
 QXY  N2   C12  aromatic  1.351  0.020  1.351
 QXY  N2   N3   aromatic  1.338  0.020  1.338
 QXY  O    C6   double    1.225  0.020  1.225
 QXY  C13  C12  single    1.486  0.020  1.486
 QXY  C18  C7   aromatic  1.390  0.020  1.390
 QXY  C8   C7   aromatic  1.393  0.020  1.393
 QXY  C7   C6   single    1.496  0.020  1.496
 QXY  C12  C14  aromatic  1.377  0.020  1.377
 QXY  N3   C15  aromatic  1.320  0.020  1.320
 QXY  C6   N1   single    1.349  0.020  1.349
 QXY  C15  C14  aromatic  1.408  0.020  1.408
 QXY  C15  C16  single    1.491  0.020  1.491
 QXY  N1   C4   single    1.452  0.020  1.452
 QXY  N1   C3   single    1.453  0.020  1.453
 QXY  C4   C5   single    1.519  0.020  1.519
 QXY  C3   C2   single    1.521  0.020  1.521
 QXY  C5   N    single    1.451  0.020  1.451
 QXY  C2   N    single    1.450  0.020  1.450
 QXY  N    C1   single    1.454  0.020  1.454
 QXY  C1   C    single    1.519  0.020  1.519
 QXY  C4   H1   single    0.970  0.020  1.090
 QXY  C4   H2   single    0.970  0.020  1.090
 QXY  C5   H3   single    0.970  0.020  1.090
 QXY  C5   H4   single    0.970  0.020  1.090
 QXY  C8   H5   single    0.930  0.020  1.080
 QXY  C9   H6   single    0.930  0.020  1.080
 QXY  C11  H7   single    0.970  0.020  1.090
 QXY  C11  H8   single    0.970  0.020  1.090
 QXY  C13  H9   single    0.970  0.020  1.090
 QXY  C13  H10  single    0.970  0.020  1.090
 QXY  C13  H11  single    0.970  0.020  1.090
 QXY  C14  H12  single    0.930  0.020  1.080
 QXY  C3   H13  single    0.970  0.020  1.090
 QXY  C3   H14  single    0.970  0.020  1.090
 QXY  C2   H15  single    0.970  0.020  1.090
 QXY  C2   H16  single    0.970  0.020  1.090
 QXY  C1   H18  single    0.970  0.020  1.090
 QXY  C1   H19  single    0.970  0.020  1.090
 QXY  C    H20  single    0.970  0.020  1.090
 QXY  C    H21  single    0.970  0.020  1.090
 QXY  C    H22  single    0.970  0.020  1.090
 QXY  C18  H23  single    0.930  0.020  1.080
 QXY  C17  H24  single    0.930  0.020  1.080
 QXY  C16  H25  single    0.970  0.020  1.090
 QXY  C16  H26  single    0.970  0.020  1.090
 QXY  C16  H27  single    0.970  0.020  1.090

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
 QXY  H2   C4   H1   107.88  3.000
 QXY  H2   C4   N1   108.17  3.000
 QXY  H1   C4   N1   110.17  3.000
 QXY  H2   C4   C5   109.44  3.000
 QXY  H1   C4   C5   110.53  3.000
 QXY  N1   C4   C5   110.57  3.000
 QXY  H4   C5   H3   107.11  3.000
 QXY  H4   C5   N    112.08  3.000
 QXY  H3   C5   N    109.14  3.000
 QXY  H4   C5   C4   109.20  3.000
 QXY  H3   C5   C4   108.74  3.000
 QXY  N    C5   C4   110.46  3.000
 QXY  O    C6   C7   118.82  3.000
 QXY  C7   C6   N1   118.00  3.000
 QXY  O    C6   N1   123.14  3.000
 QXY  C3   N1   C6   125.28  3.000
 QXY  C3   N1   C4   111.95  3.000
 QXY  C6   N1   C4   120.36  3.000
 QXY  C18  C7   C8   119.17  3.000
 QXY  C8   C7   C6   118.74  3.000
 QXY  C18  C7   C6   121.79  3.000
 QXY  H5   C8   C9   119.52  3.000
 QXY  H5   C8   C7   120.07  3.000
 QXY  C9   C8   C7   120.41  3.000
 QXY  N3   N2   C12  112.61  3.000
 QXY  N3   N2   C11  120.32  3.000
 QXY  C12  N2   C11  126.87  3.000
 QXY  H6   C9   C10  120.08  3.000
 QXY  H6   C9   C8   119.36  3.000
 QXY  C10  C9   C8   120.56  3.000
 QXY  C17  C10  C11  120.51  3.000
 QXY  C17  C10  C9   118.90  3.000
 QXY  C11  C10  C9   120.59  3.000
 QXY  H8   C11  H7   106.80  3.000
 QXY  H8   C11  C10  110.35  3.000
 QXY  H7   C11  C10  110.46  3.000
 QXY  H8   C11  N2   109.37  3.000
 QXY  H7   C11  N2   106.92  3.000
 QXY  C10  C11  N2   112.72  3.000
 QXY  C14  C12  C13  131.05  3.000
 QXY  C14  C12  N2   105.87  3.000
 QXY  C13  C12  N2   123.08  3.000
 QXY  C15  N3   N2   105.68  3.000
 QXY  H11  C13  H10  107.81  3.000
 QXY  H11  C13  H9   107.41  3.000
 QXY  H10  C13  H9   107.71  3.000
 QXY  H11  C13  C12  111.93  3.000
 QXY  H10  C13  C12  109.91  3.000
 QXY  H9   C13  C12  111.88  3.000
 QXY  H12  C14  C15  127.79  3.000
 QXY  H12  C14  C12  126.91  3.000
 QXY  C15  C14  C12  105.30  3.000
 QXY  C16  C15  C14  128.08  3.000
 QXY  C16  C15  N3   121.38  3.000
 QXY  C14  C15  N3   110.53  3.000
 QXY  H14  C3   H13  107.68  3.000
 QXY  H14  C3   C2   109.84  3.000
 QXY  H13  C3   C2   109.18  3.000
 QXY  H14  C3   N1   108.89  3.000
 QXY  H13  C3   N1   110.95  3.000
 QXY  C2   C3   N1   110.26  3.000
 QXY  H16  C2   H15  106.95  3.000
 QXY  H16  C2   N    109.95  3.000
 QXY  H15  C2   N    111.65  3.000
 QXY  H16  C2   C3   107.95  3.000
 QXY  H15  C2   C3   108.76  3.000
 QXY  N    C2   C3   111.41  3.000
 QXY  C1   N    C2   112.48  3.000
 QXY  C1   N    C5   111.60  3.000
 QXY  C2   N    C5   110.12  3.000
 QXY  H19  C1   H18  106.15  3.000
 QXY  H19  C1   C    109.83  3.000
 QXY  H18  C1   C    108.49  3.000
 QXY  H19  C1   N    111.32  3.000
 QXY  H18  C1   N    107.43  3.000
 QXY  C    C1   N    113.29  3.000
 QXY  H22  C    H21  108.03  3.000
 QXY  H22  C    H20  108.07  3.000
 QXY  H21  C    H20  107.19  3.000
 QXY  H22  C    C1   110.68  3.000
 QXY  H21  C    C1   112.87  3.000
 QXY  H20  C    C1   109.82  3.000
 QXY  H23  C18  C17  119.46  3.000
 QXY  H23  C18  C7   120.29  3.000
 QXY  C17  C18  C7   120.23  3.000
 QXY  H24  C17  C18  119.35  3.000
 QXY  H24  C17  C10  119.95  3.000
 QXY  C18  C17  C10  120.70  3.000
 QXY  H27  C16  H26  108.06  3.000
 QXY  H27  C16  H25  107.93  3.000
 QXY  H26  C16  H25  107.11  3.000
 QXY  H27  C16  C15  110.95  3.000
 QXY  H26  C16  C15  111.31  3.000
 QXY  H25  C16  C15  111.30  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
 QXY  CONST_01  C10  C17  C18  C7      0.00   0.0  0
 QXY  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 QXY  CONST_03  C17  C10  C9   C8      0.00   0.0  0
 QXY  CONST_04  C17  C18  C7   C8      0.00   0.0  0
 QXY  CONST_05  C15  C14  C12  N2      0.00   0.0  0
 QXY  CONST_06  C14  C15  N3   N2      0.00   0.0  0
 QXY  CONST_07  C18  C17  C10  C9      0.00   0.0  0
 QXY  CONST_08  C18  C7   C8   C9      0.00   0.0  0
 QXY  CONST_09  C15  N3   N2   C12     0.00   0.0  0
 QXY  CONST_10  N3   C15  C14  C12     0.00   0.0  0
 QXY  CONST_11  C14  C12  N2   N3      0.00   0.0  0
 QXY  CONST_12  C17  C18  C7   C6    180.00   0.0  0
 QXY  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 QXY  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 QXY  CONST_15  C16  C15  N3   N2    180.00   0.0  0
 QXY  CONST_16  C18  C17  C10  C11   180.00   0.0  0
 QXY  CONST_17  C14  C12  N2   C11   180.00   0.0  0
 QXY  CONST_18  C15  N3   N2   C11   180.00   0.0  0
 QXY  CONST_19  C16  C15  C14  C12   180.00   0.0  0
 QXY  CONST_20  C13  C12  N2   N3    180.00   0.0  0
 QXY  CONST_21  C15  C14  C12  C13   180.00   0.0  0
 QXY  CONST_22  C7   C6   N1   C4    180.00   0.0  0
 QXY  CONST_24  H24  C17  C18  C7    180.00   0.0  0
 QXY  CONST_25  H6   C9   C8   C7    180.00   0.0  0
 QXY  CONST_26  H23  C18  C7   C8    180.00   0.0  0
 QXY  CONST_27  H12  C14  C12  N2    180.00   0.0  0
 QXY  CONST_28  H5   C8   C9   C10   180.00   0.0  0
 QXY  CONST_29  O    C6   N1   C4      0.00   0.0  0
 QXY  Var_01    C2   C3   N1   C4     54.66  30.0  1
 QXY  Var_02    C2   N    C5   C4    -58.27  30.0  1
 QXY  Var_03    C3   N1   C4   C5    -55.80  30.0  1
 QXY  Var_04    C3   C2   N    C5     57.84  30.0  1
 QXY  Var_05    N    C5   C4   N1     57.23  30.0  1
 QXY  Var_06    N    C2   C3   N1    -55.66  30.0  1
 QXY  Var_07    C18  C7   C6   N1    -54.26  30.0  2
 QXY  Var_08    C9   C10  C11  N2     45.01  30.0  2
 QXY  Var_09    C12  N2   C11  C10    73.68  30.0  2
 QXY  Var_10    C    C1   N    C5   -164.30  30.0  3
 QXY  Var_11    H9   C13  C12  N2     57.40  30.0  2
 QXY  Var_12    H25  C16  C15  N3    116.34  30.0  2
 QXY  Var_13    H20  C    C1   N     175.78  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
 QXY  plan-1  N2   0.020
 QXY  plan-1  C11  0.020
 QXY  plan-1  C12  0.020
 QXY  plan-1  N3   0.020
 QXY  plan-1  C13  0.020
 QXY  plan-1  C14  0.020
 QXY  plan-1  C15  0.020
 QXY  plan-1  C16  0.020
 QXY  plan-1  H12  0.020
 QXY  plan-2  C6   0.020
 QXY  plan-2  C7   0.020
 QXY  plan-2  C8   0.020
 QXY  plan-2  C9   0.020
 QXY  plan-2  C10  0.020
 QXY  plan-2  C11  0.020
 QXY  plan-2  C18  0.020
 QXY  plan-2  C17  0.020
 QXY  plan-2  H5   0.020
 QXY  plan-2  H6   0.020
 QXY  plan-2  H23  0.020
 QXY  plan-2  H24  0.020
 QXY  plan-3  C4   0.020
 QXY  plan-3  C6   0.020
 QXY  plan-3  N1   0.020
 QXY  plan-3  C7   0.020
 QXY  plan-3  O    0.020
 QXY  plan-3  C3   0.020

