# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 20:53:25 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-(4-bromo-1H-pyrazol-1-yl)piperidinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cnn(c1)C2CC[NH2+]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
 4WJ  4WJ  4-(4-bromo-1H-pyrazol-1-yl)piperidinium  ligand  25  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4WJ
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
 4WJ  C2   C   CR5   0  -0.353  -1.5658  -0.4263  -0.0247
 4WJ  C3   C   CR15  0  -0.024  -1.2807  -1.6264   0.6422
 4WJ  N4   N   N     0  -0.269   0.0207  -1.7592   0.8043
 4WJ  C6   C   CR15  0   0.080  -0.3462   0.1629  -0.2566
 4WJ  C7   C   CH1   0  -0.085   2.0094  -0.5086   0.2732
 4WJ  C8   C   CH2   0  -0.468   2.5829  -0.4690  -1.1413
 4WJ  C11  C   CH2   0  -0.329   3.9242   0.8914   1.0667
 4WJ  C12  C   CH2   0  -0.469   2.4165   0.7400   1.0503
 4WJ  BR1  BR  BR    0  -0.037  -3.2360   0.2374  -0.4995
 4WJ  N5   N   NR5   0  -0.282   0.5692  -0.6773   0.2601
 4WJ  C9   C   CH2   0  -0.329   4.0889  -0.3059  -1.1016
 4WJ  N10  N   NT2   1  -0.642   4.4575   0.9105  -0.3243
 4WJ  H13  H   HCR5  0   0.282  -1.9681  -2.3771   0.9996
 4WJ  H14  H   HCR5  0   0.318  -0.0898   1.0932  -0.7366
 4WJ  H15  H   HCH1  0   0.293   2.3938  -1.3919   0.7873
 4WJ  H17  H   HCH2  0   0.297   2.3544  -1.3949  -1.6692
 4WJ  H16  H   HCH2  0   0.267   2.1391   0.3493  -1.7153
 4WJ  H23  H   HCH2  0   0.318   4.2295   1.8179   1.5460
 4WJ  H22  H   HCH2  0   0.301   4.4087   0.0593   1.5759
 4WJ  H25  H   HCH2  0   0.266   1.9606   1.6318   0.6110
 4WJ  H24  H   HCH2  0   0.298   2.0713   0.6756   2.0825
 4WJ  H19  H   HCH2  0   0.301   4.5736  -1.1485  -0.6105
 4WJ  H18  H   HCH2  0   0.318   4.5075  -0.1958  -2.0986
 4WJ  H20  H   HNT2  0   0.466   4.1254   1.7458  -0.8101
 4WJ  H21  H   HNT2  0   0.484   5.4735   1.0022  -0.2993

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
 4WJ  BR1  C2   single    1.859  0.020  1.859
 4WJ  C2   C3   aromatic  1.402  0.020  1.402
 4WJ  C2   C6   aromatic  1.374  0.020  1.374
 4WJ  C3   N4   aromatic  1.318  0.020  1.318
 4WJ  C6   N5   aromatic  1.346  0.020  1.346
 4WJ  N4   N5   aromatic  1.330  0.020  1.330
 4WJ  N5   C7   single    1.450  0.020  1.450
 4WJ  C7   C8   single    1.527  0.020  1.527
 4WJ  C7   C12  single    1.526  0.020  1.526
 4WJ  C8   C9   single    1.515  0.020  1.515
 4WJ  C12  C11  single    1.515  0.020  1.515
 4WJ  C9   N10  single    1.490  0.020  1.490
 4WJ  C11  N10  single    1.490  0.020  1.490
 4WJ  C3   H13  single    0.930  0.020  1.080
 4WJ  C6   H14  single    0.930  0.020  1.080
 4WJ  C7   H15  single    0.970  0.020  1.090
 4WJ  C8   H17  single    0.970  0.020  1.090
 4WJ  C8   H16  single    0.970  0.020  1.090
 4WJ  C11  H23  single    0.970  0.020  1.090
 4WJ  C11  H22  single    0.970  0.020  1.090
 4WJ  C12  H25  single    0.970  0.020  1.090
 4WJ  C12  H24  single    0.970  0.020  1.090
 4WJ  C9   H19  single    0.970  0.020  1.090
 4WJ  C9   H18  single    0.970  0.020  1.090
 4WJ  N10  H20  single    0.890  0.020  1.040
 4WJ  N10  H21  single    0.890  0.020  1.040

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
 4WJ  BR1  C2   C6   126.96  3.000
 4WJ  C6   C2   C3   105.47  3.000
 4WJ  BR1  C2   C3   127.57  3.000
 4WJ  H13  C3   N4   121.21  3.000
 4WJ  H13  C3   C2   128.58  3.000
 4WJ  N4   C3   C2   110.21  3.000
 4WJ  N5   N4   C3   105.96  3.000
 4WJ  H14  C6   N5   123.24  3.000
 4WJ  H14  C6   C2   131.02  3.000
 4WJ  N5   C6   C2   105.74  3.000
 4WJ  H15  C7   N5   105.05  3.000
 4WJ  H15  C7   C12  109.16  3.000
 4WJ  N5   C7   C12  111.39  3.000
 4WJ  H15  C7   C8   108.96  3.000
 4WJ  C12  C7   C8   110.51  3.000
 4WJ  N5   C7   C8   111.57  3.000
 4WJ  H16  C8   H17  107.24  3.000
 4WJ  H16  C8   C9   109.67  3.000
 4WJ  H17  C8   C9   108.21  3.000
 4WJ  H16  C8   C7   110.68  3.000
 4WJ  H17  C8   C7   110.36  3.000
 4WJ  C9   C8   C7   110.60  3.000
 4WJ  H22  C11  H23  108.67  3.000
 4WJ  H22  C11  N10  106.68  3.000
 4WJ  H23  C11  N10  107.47  3.000
 4WJ  H22  C11  C12  111.79  3.000
 4WJ  H23  C11  C12  111.68  3.000
 4WJ  N10  C11  C12  110.33  3.000
 4WJ  H24  C12  H25  107.24  3.000
 4WJ  H24  C12  C11  108.11  3.000
 4WJ  H25  C12  C11  109.73  3.000
 4WJ  H24  C12  C7   110.45  3.000
 4WJ  H25  C12  C7   110.57  3.000
 4WJ  C11  C12  C7   110.65  3.000
 4WJ  C7   N5   C6   127.33  3.000
 4WJ  C7   N5   N4   120.05  3.000
 4WJ  C6   N5   N4   112.62  3.000
 4WJ  H18  C9   H19  108.70  3.000
 4WJ  H18  C9   N10  107.49  3.000
 4WJ  H19  C9   N10  106.64  3.000
 4WJ  H18  C9   C8   111.69  3.000
 4WJ  H19  C9   C8   111.77  3.000
 4WJ  N10  C9   C8   110.33  3.000
 4WJ  H21  N10  H20  105.18  3.000
 4WJ  H21  N10  C9   109.42  3.000
 4WJ  H20  N10  C9   109.82  3.000
 4WJ  H21  N10  C11  109.55  3.000
 4WJ  H20  N10  C11  109.75  3.000
 4WJ  C9   N10  C11  112.83  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
 4WJ  CONST_01  N5   N4   C3   C2     0.00   0.0  0
 4WJ  CONST_02  N4   N5   C6   C2     0.00   0.0  0
 4WJ  CONST_03  N5   C6   C2   C3     0.00   0.0  0
 4WJ  CONST_04  C6   N5   N4   C3     0.00   0.0  0
 4WJ  CONST_05  C6   C2   C3   N4     0.00   0.0  0
 4WJ  CONST_06  C7   N5   C6   C2   180.00   0.0  0
 4WJ  CONST_07  C7   N5   N4   C3   180.00   0.0  0
 4WJ  CONST_08  BR1  C2   C3   N4   180.00   0.0  0
 4WJ  CONST_09  N5   C6   C2   BR1  180.00   0.0  0
 4WJ  CONST_10  H14  C6   C2   C3   180.00   0.0  0
 4WJ  CONST_11  H13  C3   C2   C6   180.00   0.0  0
 4WJ  Var_01    N10  C9   C8   C7   -55.95  30.0  1
 4WJ  Var_02    N10  C11  C12  C7    55.89  30.0  1
 4WJ  Var_03    C11  N10  C9   C8    57.25  30.0  1
 4WJ  Var_04    C9   N10  C11  C12  -57.20  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4WJ  chir_01  C7  N5  C8  C12  negativ

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
 4WJ  plan-1  C2   0.020
 4WJ  plan-1  C3   0.020
 4WJ  plan-1  N4   0.020
 4WJ  plan-1  C6   0.020
 4WJ  plan-1  C7   0.020
 4WJ  plan-1  BR1  0.020
 4WJ  plan-1  N5   0.020
 4WJ  plan-1  H13  0.020
 4WJ  plan-1  H14  0.020

