# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 14:51:10 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(CN2CCN(CC2)Cc3cccc(c3)N4CCC4=O)cc1
#
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
 QX8  QX8  1-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one  ligand  50  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QX8
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
 QX8  C1   C   C     0  -0.638  -31.0097  13.4572  -2.5139
 QX8  C3   C   CR6   0   0.095  -21.9330  19.0068  -6.3641
 QX8  C4   C   CH2   0  -0.281  -26.1098  17.9745  -5.8832
 QX8  C5   C   CH2   0  -0.284  -24.7914  18.1007  -6.6201
 QX8  C6   C   CR16  0  -0.277  -21.9006  19.2163  -4.9873
 QX8  C7   C   CH2   0  -0.286  -25.3209  20.3446  -7.1946
 QX8  C8   C   CH2   0  -0.285  -26.6339  20.2292  -6.4443
 QX8  C9   C   CH2   0  -0.321  -23.0221  19.6237  -7.2039
 QX8  C11  C   CR16  0  -0.213  -20.8888  18.6844  -4.2038
 QX8  C12  C   C     0  -0.254  -30.3223  14.8180  -2.7330
 QX8  C10  C   C     0   0.512  -31.0532  13.3616  -4.0289
 QX8  N11  N   N     0  -0.564  -30.4433  14.5760  -4.1695
 QX8  C14  C   CR6   0   0.385  -30.0612  15.3577  -5.2495
 QX8  C15  C   CR16  0  -0.397  -29.4374  16.5828  -5.0051
 QX8  C16  C   CR6   0   0.122  -29.0375  17.3992  -6.0529
 QX8  C17  C   CR16  0  -0.306  -29.2547  16.9813  -7.3636
 QX8  C18  C   CR16  0  -0.230  -29.8740  15.7655  -7.6063
 QX8  C19  C   CR16  0  -0.331  -30.2818  14.9458  -6.5637
 QX8  O1   O   O     0  -0.439  -31.4527  12.5606  -4.8376
 QX8  C2   C   CH2   0  -0.337  -28.3862  18.7306  -5.7831
 QX8  N3   N   NT    0  -0.416  -27.1089  18.8589  -6.4536
 QX8  N6   N   NT    0  -0.421  -24.3269  19.4741  -6.5990
 QX8  C13  C   CR6   0  -0.125  -19.8921  17.9301  -4.8080
 QX8  C20  C   CR16  0  -0.211  -19.8993  17.7034  -6.1747
 QX8  C21  C   CR16  0  -0.307  -20.9255  18.2434  -6.9407
 QX8  BR1  BR  BR    0  -0.055  -18.5105  17.1961  -3.7457
 QX8  H1   H   H     0   0.290  -31.9891  13.4983  -2.0390
 QX8  H2   H   H     0   0.290  -30.4015  12.6943  -2.0296
 QX8  H3   H   HCH2  0   0.192  -25.9475  18.1899  -4.8128
 QX8  H4   H   HCH2  0   0.241  -26.4567  16.9416  -5.9537
 QX8  H5   H   HCH2  0   0.195  -24.9108  17.7324  -7.6537
 QX8  H6   H   HCH2  0   0.241  -24.0541  17.4593  -6.1332
 QX8  H7   H   HCR6  0   0.254  -22.6841  19.7962  -4.5164
 QX8  H8   H   HCH2  0   0.193  -25.4886  20.1087  -8.2591
 QX8  H9   H   HCH2  0   0.238  -24.9702  21.3779  -7.1433
 QX8  H10  H   HCH2  0   0.192  -26.4945  20.6077  -5.4171
 QX8  H11  H   HCH2  0   0.237  -27.3789  20.8677  -6.9248
 QX8  H12  H   HCH2  0   0.217  -22.9801  19.2068  -8.2237
 QX8  H13  H   HCH2  0   0.255  -22.8189  20.6945  -7.3053
 QX8  H14  H   HCR6  0   0.275  -20.8844  18.8602  -3.1362
 QX8  H15  H   H     0   0.260  -29.2905  14.8813  -2.3874
 QX8  H16  H   H     0   0.260  -30.8834  15.6868  -2.3883
 QX8  H17  H   HCR6  0   0.267  -29.2564  16.9045  -3.9858
 QX8  H18  H   HCR6  0   0.243  -28.9368  17.6066  -8.1881
 QX8  H19  H   HCR6  0   0.254  -30.0465  15.4432  -8.6254
 QX8  H20  H   HCR6  0   0.270  -30.7622  14.0020  -6.7750
 QX8  H21  H   HCH2  0   0.215  -28.2983  18.8863  -4.6950
 QX8  H22  H   HCH2  0   0.252  -29.0418  19.5238  -6.1552
 QX8  H25  H   HCR6  0   0.276  -19.1280  17.1106  -6.6482
 QX8  H26  H   HCR6  0   0.259  -20.9356  18.0574  -8.0082

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
 QX8  C18  C17  aromatic  1.386  0.020  1.386
 QX8  C18  C19  aromatic  1.387  0.020  1.387
 QX8  C17  C16  aromatic  1.393  0.020  1.393
 QX8  C7   C8   single    1.517  0.020  1.517
 QX8  C7   N6   single    1.449  0.020  1.449
 QX8  C9   N6   single    1.446  0.020  1.446
 QX8  C9   C3   single    1.507  0.020  1.507
 QX8  C8   N3   single    1.450  0.020  1.450
 QX8  N3   C2   single    1.448  0.020  1.448
 QX8  N3   C4   single    1.451  0.020  1.451
 QX8  C21  C3   aromatic  1.389  0.020  1.389
 QX8  C21  C20  aromatic  1.390  0.020  1.390
 QX8  C5   N6   single    1.450  0.020  1.450
 QX8  C5   C4   single    1.516  0.020  1.516
 QX8  C19  C14  aromatic  1.395  0.020  1.395
 QX8  C16  C2   single    1.507  0.020  1.507
 QX8  C16  C15  aromatic  1.387  0.020  1.387
 QX8  C3   C6   aromatic  1.393  0.020  1.393
 QX8  C20  C13  aromatic  1.385  0.020  1.385
 QX8  C14  C15  aromatic  1.396  0.020  1.396
 QX8  C14  N11  single    1.387  0.020  1.387
 QX8  C6   C11  aromatic  1.386  0.020  1.386
 QX8  C13  C11  aromatic  1.388  0.020  1.388
 QX8  C13  BR1  single    1.891  0.020  1.891
 QX8  O1   C10  double    1.206  0.020  1.206
 QX8  N11  C10  single    1.366  0.020  1.366
 QX8  N11  C12  single    1.462  0.020  1.462
 QX8  C10  C1   single    1.519  0.020  1.519
 QX8  C12  C1   single    1.540  0.020  1.540
 QX8  C1   H1   single    0.970  0.020  1.090
 QX8  C1   H2   single    0.970  0.020  1.090
 QX8  C4   H3   single    0.970  0.020  1.090
 QX8  C4   H4   single    0.970  0.020  1.090
 QX8  C5   H5   single    0.970  0.020  1.090
 QX8  C5   H6   single    0.970  0.020  1.090
 QX8  C6   H7   single    0.930  0.020  1.080
 QX8  C7   H8   single    0.970  0.020  1.090
 QX8  C7   H9   single    0.970  0.020  1.090
 QX8  C8   H10  single    0.970  0.020  1.090
 QX8  C8   H11  single    0.970  0.020  1.090
 QX8  C9   H12  single    0.970  0.020  1.090
 QX8  C9   H13  single    0.970  0.020  1.090
 QX8  C11  H14  single    0.930  0.020  1.080
 QX8  C12  H15  single    0.970  0.020  1.090
 QX8  C12  H16  single    0.970  0.020  1.090
 QX8  C15  H17  single    0.930  0.020  1.080
 QX8  C17  H18  single    0.930  0.020  1.080
 QX8  C18  H19  single    0.930  0.020  1.080
 QX8  C19  H20  single    0.930  0.020  1.080
 QX8  C2   H21  single    0.970  0.020  1.090
 QX8  C2   H22  single    0.970  0.020  1.090
 QX8  C20  H25  single    0.930  0.020  1.080
 QX8  C21  H26  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
 QX8  H2   C1   H1   109.55  3.000
 QX8  H2   C1   C10  114.55  3.000
 QX8  H1   C1   C10  114.30  3.000
 QX8  H2   C1   C12  115.65  3.000
 QX8  H1   C1   C12  115.47  3.000
 QX8  C10  C1   C12   85.78  3.000
 QX8  C21  C3   C9   121.17  3.000
 QX8  C21  C3   C6   118.42  3.000
 QX8  C9   C3   C6   120.39  3.000
 QX8  H4   C4   H3   107.09  3.000
 QX8  H4   C4   N3   109.42  3.000
 QX8  H3   C4   N3   111.32  3.000
 QX8  H4   C4   C5   108.89  3.000
 QX8  H3   C4   C5   109.10  3.000
 QX8  N3   C4   C5   110.92  3.000
 QX8  H6   C5   H5   107.14  3.000
 QX8  H6   C5   N6   109.49  3.000
 QX8  H5   C5   N6   111.37  3.000
 QX8  H6   C5   C4   108.76  3.000
 QX8  H5   C5   C4   109.48  3.000
 QX8  N6   C5   C4   110.51  3.000
 QX8  H7   C6   C11  119.21  3.000
 QX8  H7   C6   C3   119.58  3.000
 QX8  C11  C6   C3   121.20  3.000
 QX8  H9   C7   H8   107.24  3.000
 QX8  H9   C7   N6   109.19  3.000
 QX8  H8   C7   N6   111.87  3.000
 QX8  H9   C7   C8   109.06  3.000
 QX8  H8   C7   C8   109.24  3.000
 QX8  N6   C7   C8   110.16  3.000
 QX8  H11  C8   H10  107.16  3.000
 QX8  H11  C8   N3   109.02  3.000
 QX8  H10  C8   N3   111.80  3.000
 QX8  H11  C8   C7   109.17  3.000
 QX8  H10  C8   C7   108.97  3.000
 QX8  N3   C8   C7   110.62  3.000
 QX8  H13  C9   H12  106.09  3.000
 QX8  H13  C9   N6   107.90  3.000
 QX8  H12  C9   N6   112.47  3.000
 QX8  H13  C9   C3   108.54  3.000
 QX8  H12  C9   C3   109.46  3.000
 QX8  N6   C9   C3   112.12  3.000
 QX8  H14  C11  C13  120.98  3.000
 QX8  H14  C11  C6   119.90  3.000
 QX8  C13  C11  C6   119.12  3.000
 QX8  H16  C12  H15  109.92  3.000
 QX8  H16  C12  N11  113.59  3.000
 QX8  H15  C12  N11  113.55  3.000
 QX8  H16  C12  C1   115.43  3.000
 QX8  H15  C12  C1   115.38  3.000
 QX8  N11  C12  C1    87.51  3.000
 QX8  O1   C10  N11  132.00  3.000
 QX8  N11  C10  C1    91.94  3.000
 QX8  O1   C10  C1   136.06  3.000
 QX8  C14  N11  C10  134.76  3.000
 QX8  C10  N11  C12   94.76  3.000
 QX8  C14  N11  C12  130.47  3.000
 QX8  C19  C14  C15  119.64  3.000
 QX8  C15  C14  N11  118.77  3.000
 QX8  C19  C14  N11  121.58  3.000
 QX8  H17  C15  C16  119.17  3.000
 QX8  H17  C15  C14  119.96  3.000
 QX8  C16  C15  C14  120.86  3.000
 QX8  C2   C16  C17  120.08  3.000
 QX8  C2   C16  C15  120.63  3.000
 QX8  C17  C16  C15  119.29  3.000
 QX8  H18  C17  C18  120.30  3.000
 QX8  H18  C17  C16  119.84  3.000
 QX8  C18  C17  C16  119.85  3.000
 QX8  H19  C18  C19  118.99  3.000
 QX8  H19  C18  C17  119.82  3.000
 QX8  C19  C18  C17  121.20  3.000
 QX8  H20  C19  C18  120.00  3.000
 QX8  H20  C19  C14  120.85  3.000
 QX8  C18  C19  C14  119.15  3.000
 QX8  H22  C2   H21  106.32  3.000
 QX8  H22  C2   N3   107.86  3.000
 QX8  H21  C2   N3   111.96  3.000
 QX8  H22  C2   C16  108.71  3.000
 QX8  H21  C2   C16  109.63  3.000
 QX8  N3   C2   C16  112.12  3.000
 QX8  C2   N3   C8   111.69  3.000
 QX8  C2   N3   C4   111.79  3.000
 QX8  C8   N3   C4   110.35  3.000
 QX8  C9   N6   C7   112.63  3.000
 QX8  C9   N6   C5   112.39  3.000
 QX8  C7   N6   C5   110.07  3.000
 QX8  BR1  C13  C20  119.64  3.000
 QX8  BR1  C13  C11  119.40  3.000
 QX8  C20  C13  C11  120.96  3.000
 QX8  H25  C20  C21  119.87  3.000
 QX8  H25  C20  C13  121.17  3.000
 QX8  C21  C20  C13  118.95  3.000
 QX8  H26  C21  C20  118.89  3.000
 QX8  H26  C21  C3   119.76  3.000
 QX8  C20  C21  C3   121.35  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
 QX8  CONST_01  C13  C20  C21  C3      0.00   0.0  0
 QX8  CONST_02  C13  C11  C6   C3      0.00   0.0  0
 QX8  CONST_03  C20  C21  C3   C6      0.00   0.0  0
 QX8  CONST_04  C20  C13  C11  C6      0.00   0.0  0
 QX8  CONST_05  C21  C3   C6   C11     0.00   0.0  0
 QX8  CONST_06  C21  C20  C13  C11     0.00   0.0  0
 QX8  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 QX8  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 QX8  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 QX8  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 QX8  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 QX8  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 QX8  CONST_13  C18  C19  C14  N11   180.00   0.0  0
 QX8  CONST_14  C16  C15  C14  N11   180.00   0.0  0
 QX8  CONST_15  C14  N11  C10  C1    180.00   0.0  0
 QX8  CONST_16  C12  N11  C10  C1      0.00   0.0  0
 QX8  CONST_17  C14  N11  C12  C1    180.00   0.0  0
 QX8  CONST_18  BR1  C13  C11  C6    180.00   0.0  0
 QX8  CONST_19  C20  C21  C3   C9    180.00   0.0  0
 QX8  CONST_20  C11  C6   C3   C9    180.00   0.0  0
 QX8  CONST_21  C2   C16  C15  C14   180.00   0.0  0
 QX8  CONST_22  C2   C16  C17  C18   180.00   0.0  0
 QX8  CONST_23  BR1  C13  C20  C21   180.00   0.0  0
 QX8  CONST_24  O1   C10  N11  C12   180.00   0.0  0
 QX8  CONST_25  O1   C10  C1   C12   180.00   0.0  0
 QX8  CONST_26  O1   C10  N11  C14     0.00   0.0  0
 QX8  CONST_27  H25  C20  C21  C3    180.00   0.0  0
 QX8  CONST_28  H14  C11  C6   C3    180.00   0.0  0
 QX8  CONST_29  H26  C21  C3   C6    180.00   0.0  0
 QX8  CONST_30  H20  C19  C14  N11     0.00   0.0  0
 QX8  CONST_31  H17  C15  C14  N11     0.00   0.0  0
 QX8  CONST_32  H19  C18  C19  C14   180.00   0.0  0
 QX8  CONST_33  H18  C17  C16  C15   180.00   0.0  0
 QX8  CONST_34  H7   C6   C11  C13   180.00   0.0  0
 QX8  Var_01    C7   C8   N3   C4     57.02  30.0  1
 QX8  Var_02    C7   N6   C5   C4    -57.93  30.0  1
 QX8  Var_03    C8   C7   N6   C5     58.52  30.0  1
 QX8  Var_04    C8   N3   C4   C5    -56.40  30.0  1
 QX8  Var_05    C19  C14  N11  C12  -179.29  30.0  2
 QX8  Var_06    N6   C7   C8   N3    -58.30  30.0  1
 QX8  Var_07    N6   C5   C4   N3     57.03  30.0  1
 QX8  Var_08    C16  C2   N3   C4    -68.85  30.0  3
 QX8  Var_09    N6   C9   C3   C6    -44.75  30.0  1
 QX8  Var_10    N3   C2   C16  C15   125.62  30.0  2
 QX8  Var_11    H15  C12  N11  C10   116.55  30.0  1
 QX8  Var_12    H1   C1   C10  N11   115.97  30.0  1

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
 QX8  plan-1  N11  0.020
 QX8  plan-1  C14  0.020
 QX8  plan-1  C15  0.020
 QX8  plan-1  C16  0.020
 QX8  plan-1  C17  0.020
 QX8  plan-1  C18  0.020
 QX8  plan-1  C19  0.020
 QX8  plan-1  C2   0.020
 QX8  plan-1  H17  0.020
 QX8  plan-1  H18  0.020
 QX8  plan-1  H19  0.020
 QX8  plan-1  H20  0.020
 QX8  plan-2  C3   0.020
 QX8  plan-2  C6   0.020
 QX8  plan-2  C9   0.020
 QX8  plan-2  C11  0.020
 QX8  plan-2  C13  0.020
 QX8  plan-2  C20  0.020
 QX8  plan-2  C21  0.020
 QX8  plan-2  BR1  0.020
 QX8  plan-2  H7   0.020
 QX8  plan-2  H14  0.020
 QX8  plan-2  H25  0.020
 QX8  plan-2  H26  0.020
 QX8  plan-3  C1   0.020
 QX8  plan-3  C12  0.020
 QX8  plan-3  C10  0.020
 QX8  plan-3  N11  0.020
 QX8  plan-3  C14  0.020
 QX8  plan-3  O1   0.020

