# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:28:34 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-(4-methylpiperazin-1-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccccc2N
#
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
 QSS  QSS  2-(4-methylpiperazin-1-yl)aniline  ligand  31  14  .  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_QSS
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
 QSS  C4   C  CR16  0  -0.322  -22.0491  -17.7266   6.5721
 QSS  C5   C  CR6   0   0.258  -22.5217  -16.8441   7.5363
 QSS  C6   C  CH2   0  -0.312  -23.5162  -14.7008   7.0524
 QSS  N1   N  NT    0  -0.510  -22.3350  -15.4463   7.4704
 QSS  C7   C  CH2   0  -0.282  -23.3179  -13.2225   7.3228
 QSS  N2   N  NT    0  -0.413  -22.1317  -12.7337   6.6501
 QSS  C9   C  CH2   0  -0.277  -20.9659  -13.4899   7.0610
 QSS  C10  C  CH2   0  -0.304  -21.1561  -14.9686   6.7762
 QSS  C    C  CR6   0   0.254  -23.2058  -17.3542   8.6613
 QSS  C3   C  CR16  0  -0.286  -22.2413  -19.0995   6.6889
 QSS  C2   C  CR16  0  -0.266  -22.9318  -19.5959   7.7836
 QSS  C1   C  CR16  0  -0.331  -23.4076  -18.7314   8.7597
 QSS  H1   H  HCR6  0   0.253  -21.5187  -17.3405   5.7100
 QSS  H2   H  HCH2  0   0.253  -24.3876  -15.0532   7.6049
 QSS  H3   H  HCH2  0   0.214  -23.7196  -14.8561   5.9818
 QSS  H4   H  HCH2  0   0.236  -24.1892  -12.6732   6.9572
 QSS  H5   H  HCH2  0   0.190  -23.2660  -13.0616   8.4145
 QSS  H6   H  HCH3  0   0.232  -21.0839  -10.9672   6.2773
 QSS  H7   H  HCH3  0   0.232  -22.8230  -10.7698   6.4937
 QSS  H8   H  HCH3  0   0.191  -21.7841  -11.0397   7.9018
 QSS  H10  H  HCH2  0   0.236  -20.0942  -13.1297   6.5084
 QSS  H11  H  HCH2  0   0.190  -20.7486  -13.3553   8.1352
 QSS  H12  H  HCH2  0   0.204  -21.2248  -15.1130   5.6871
 QSS  H13  H  HCH2  0   0.246  -20.2815  -15.5191   7.1276
 QSS  H14  H  HNH2  0   0.375  -23.8362  -16.8996  10.5293
 QSS  H15  H  HNH2  0   0.370  -23.1585  -15.6259   9.6841
 QSS  H16  H  HCR6  0   0.242  -21.8600  -19.7663   5.9268
 QSS  H17  H  HCR6  0   0.246  -23.0948  -20.6608   7.8916
 QSS  H18  H  HCR6  0   0.250  -23.9257  -19.1278   9.6254
 QSS  C8   C  CH3   0  -0.516  -21.9466  -11.3152   6.8478
 QSS  N    N  NH2   0  -0.851  -23.6854  -16.4855   9.6228

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
 QSS  C4   C3   aromatic  1.391  0.020  1.391
 QSS  C4   C5   aromatic  1.390  0.020  1.390
 QSS  C3   C2   aromatic  1.386  0.020  1.386
 QSS  C6   C7   single    1.516  0.020  1.516
 QSS  C6   N1   single    1.458  0.020  1.458
 QSS  N2   C7   single    1.449  0.020  1.449
 QSS  N2   C8   single    1.444  0.020  1.444
 QSS  N2   C9   single    1.449  0.020  1.449
 QSS  C10  C9   single    1.518  0.020  1.518
 QSS  C10  N1   single    1.449  0.020  1.449
 QSS  N1   C5   single    1.412  0.020  1.412
 QSS  C5   C    aromatic  1.412  0.020  1.412
 QSS  C2   C1   aromatic  1.388  0.020  1.388
 QSS  C    C1   aromatic  1.395  0.020  1.395
 QSS  C    N    single    1.382  0.020  1.382
 QSS  C4   H1   single    0.930  0.020  1.080
 QSS  C6   H2   single    0.970  0.020  1.090
 QSS  C6   H3   single    0.970  0.020  1.090
 QSS  C7   H4   single    0.970  0.020  1.090
 QSS  C7   H5   single    0.970  0.020  1.090
 QSS  C8   H6   single    0.970  0.020  1.090
 QSS  C8   H7   single    0.970  0.020  1.090
 QSS  C8   H8   single    0.970  0.020  1.090
 QSS  C9   H10  single    0.970  0.020  1.090
 QSS  C9   H11  single    0.970  0.020  1.090
 QSS  C10  H12  single    0.970  0.020  1.090
 QSS  C10  H13  single    0.970  0.020  1.090
 QSS  N    H14  single    0.890  0.020  1.040
 QSS  N    H15  single    0.890  0.020  1.040
 QSS  C3   H16  single    0.930  0.020  1.080
 QSS  C2   H17  single    0.930  0.020  1.080
 QSS  C1   H18  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
 QSS  H1   C4   C3   119.09  3.000
 QSS  H1   C4   C5   119.49  3.000
 QSS  C3   C4   C5   121.42  3.000
 QSS  C    C5   N1   117.32  3.000
 QSS  C    C5   C4   119.21  3.000
 QSS  N1   C5   C4   123.46  3.000
 QSS  H3   C6   H2   107.43  3.000
 QSS  H3   C6   C7   109.59  3.000
 QSS  H2   C6   C7   109.23  3.000
 QSS  H3   C6   N1   110.88  3.000
 QSS  H2   C6   N1   109.69  3.000
 QSS  C7   C6   N1   109.97  3.000
 QSS  C10  N1   C6   110.68  3.000
 QSS  C10  N1   C5   117.15  3.000
 QSS  C6   N1   C5   114.36  3.000
 QSS  H5   C7   H4   107.15  3.000
 QSS  H5   C7   N2   111.79  3.000
 QSS  H4   C7   N2   109.14  3.000
 QSS  H5   C7   C6   108.93  3.000
 QSS  H4   C7   C6   109.04  3.000
 QSS  N2   C7   C6   110.69  3.000
 QSS  C9   N2   C8   111.76  3.000
 QSS  C9   N2   C7   110.55  3.000
 QSS  C8   N2   C7   111.89  3.000
 QSS  H11  C9   H10  107.14  3.000
 QSS  H11  C9   C10  109.02  3.000
 QSS  H10  C9   C10  109.03  3.000
 QSS  H11  C9   N2   111.75  3.000
 QSS  H10  C9   N2   109.04  3.000
 QSS  C10  C9   N2   110.76  3.000
 QSS  H13  C10  H12  107.60  3.000
 QSS  H13  C10  C9   109.30  3.000
 QSS  H12  C10  C9   108.74  3.000
 QSS  H13  C10  N1   109.35  3.000
 QSS  H12  C10  N1   112.33  3.000
 QSS  C9   C10  N1   109.46  3.000
 QSS  C1   C    N    121.42  3.000
 QSS  N    C    C5   119.70  3.000
 QSS  C1   C    C5   118.87  3.000
 QSS  H16  C3   C2   120.73  3.000
 QSS  H16  C3   C4   120.02  3.000
 QSS  C2   C3   C4   119.24  3.000
 QSS  H17  C2   C1   119.40  3.000
 QSS  H17  C2   C3   120.39  3.000
 QSS  C1   C2   C3   120.21  3.000
 QSS  H18  C1   C2   119.85  3.000
 QSS  H18  C1   C    119.10  3.000
 QSS  C2   C1   C    121.04  3.000
 QSS  H8   C8   H7   107.70  3.000
 QSS  H8   C8   H6   107.69  3.000
 QSS  H7   C8   H6   107.81  3.000
 QSS  H8   C8   N2   113.30  3.000
 QSS  H7   C8   N2   110.09  3.000
 QSS  H6   C8   N2   110.06  3.000
 QSS  H15  N    H14  111.90  3.000
 QSS  H15  N    C    113.34  3.000
 QSS  H14  N    C    114.80  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
 QSS  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 QSS  CONST_02  C1   C    C5   C4     0.00   0.0  0
 QSS  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 QSS  CONST_04  C2   C1   C    C5     0.00   0.0  0
 QSS  CONST_05  C3   C4   C5   C      0.00   0.0  0
 QSS  CONST_06  C3   C2   C1   C      0.00   0.0  0
 QSS  CONST_07  C3   C4   C5   N1   180.00   0.0  0
 QSS  CONST_08  C1   C    C5   N1   180.00   0.0  0
 QSS  CONST_09  N    C    C5   C4   180.00   0.0  0
 QSS  CONST_10  N    C    C5   N1     0.00   0.0  0
 QSS  CONST_11  C2   C1   C    N    180.00   0.0  0
 QSS  CONST_12  H17  C2   C3   C4   180.00   0.0  0
 QSS  CONST_13  H16  C3   C4   C5   180.00   0.0  0
 QSS  CONST_14  H18  C1   C    C5   180.00   0.0  0
 QSS  CONST_15  H1   C4   C5   N1     0.00   0.0  0
 QSS  Var_01    C6   N1   C5   C4   103.22  30.0  2
 QSS  Var_02    C7   C6   N1   C5   166.84  30.0  1
 QSS  Var_03    C9   C10  N1   C5  -167.91  30.0  1
 QSS  Var_04    C9   N2   C7   C6   -57.00  30.0  1
 QSS  Var_05    N2   C7   C6   N1    57.04  30.0  1
 QSS  Var_06    N2   C9   C10  N1   -58.19  30.0  1
 QSS  Var_07    C10  C9   N2   C7    57.64  30.0  1
 QSS  Var_08    H6   C8   N2   C7  -176.35  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
 QSS  plan-1  C4   0.020
 QSS  plan-1  C5   0.020
 QSS  plan-1  N1   0.020
 QSS  plan-1  C    0.020
 QSS  plan-1  C3   0.020
 QSS  plan-1  C2   0.020
 QSS  plan-1  C1   0.020
 QSS  plan-1  H1   0.020
 QSS  plan-1  H16  0.020
 QSS  plan-1  H17  0.020
 QSS  plan-1  H18  0.020
 QSS  plan-1  N    0.020
 QSS  plan-2  C    0.020
 QSS  plan-2  H14  0.020
 QSS  plan-2  H15  0.020
 QSS  plan-2  N    0.020

