# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:46:11 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-methyl-2-(piperazin-1-yl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(nc2ccccc12)N3CCNCC3
#
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
 3WC  3WC  4-methyl-2-(piperazin-1-yl)quinoline  ligand  34  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3WC
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
 3WC  C4    C  CR16  0  -0.472  -0.1432  -1.4614  -0.2068
 3WC  C5    C  CR6   0   0.216  -1.4964  -1.5936  -0.1279
 3WC  C6    C  CH3   0  -0.747  -2.1371  -2.9440  -0.2034
 3WC  C8    C  CH2   0  -0.306   2.4045   1.3042  -0.3384
 3WC  C10   C  CH2   0  -0.323   3.7490   1.3992   0.3698
 3WC  N12   N  NH1   0  -0.578   4.6865   0.3564  -0.0057
 3WC  C13   C  CH2   0  -0.317   4.0694  -0.9451   0.1592
 3WC  C15   C  CH2   0  -0.306   2.7267  -1.0964  -0.5494
 3WC  C11   C  CR6   0   0.543   0.4673  -0.1663  -0.1418
 3WC  C20   C  CR16  0  -0.333  -3.6967  -0.4343   0.1223
 3WC  C22   C  CR66  0   0.205  -1.6047   0.8198   0.0612
 3WC  N10   N  NT    0  -0.512   1.8251  -0.0208  -0.1754
 3WC  C24   C  CR16  0  -0.304  -2.3587   2.0076   0.1998
 3WC  C26   C  CR16  0  -0.262  -3.7259   1.9634   0.2969
 3WC  N11   N  N     0  -0.531  -0.2613   0.9222  -0.0274
 3WC  C2    C  CR66  0   0.007  -2.2915  -0.4171   0.0214
 3WC  C28   C  CR16  0  -0.263  -4.4059   0.7332   0.2584
 3WC  H4    H  HCR6  0   0.264   0.4536  -2.3537  -0.3247
 3WC  H61C  H  HCH3  0   0.253  -2.7258  -3.1534   0.6911
 3WC  H62C  H  HCH3  0   0.254  -2.8165  -3.0113  -1.0550
 3WC  H63C  H  HCH3  0   0.258  -1.3908  -3.7294  -0.3063
 3WC  H82C  H  HCH2  0   0.219   2.5383   1.5217  -1.4079
 3WC  H101  H  HCH2  0   0.241   4.1891   2.3759   0.1611
 3WC  H102  H  HCH2  0   0.224   3.5882   1.3424   1.4511
 3WC  H12   H  HNH1  0   0.342   4.9542   0.4801  -0.9762
 3WC  H131  H  HCH2  0   0.244   4.7479  -1.7188  -0.2045
 3WC  H132  H  HCH2  0   0.225   3.9220  -1.1207   1.2295
 3WC  H151  H  HCH2  0   0.225   2.8810  -1.1025  -1.6373
 3WC  H152  H  HCH2  0   0.258   2.3135  -2.0634  -0.2756
 3WC  H20   H  HCR6  0   0.255  -4.2266  -1.3781   0.0950
 3WC  H28   H  HCR6  0   0.253  -5.4846   0.7089   0.3356
 3WC  H24   H  HCR6  0   0.249  -1.8289   2.9516   0.2295
 3WC  H26   H  HCR6  0   0.255  -4.2881   2.8821   0.4073
 3WC  H81C  H  HCH2  0   0.264   1.7191   2.0463   0.0603

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
 3WC  C4   C5    aromatic  1.362  0.020  1.362
 3WC  C4   C11   aromatic  1.433  0.020  1.433
 3WC  C5   C6    single    1.497  0.020  1.497
 3WC  C5   C2    aromatic  1.428  0.020  1.428
 3WC  C8   C10   single    1.523  0.020  1.523
 3WC  C8   N10   single    1.455  0.020  1.455
 3WC  C10  N12   single    1.452  0.020  1.452
 3WC  N12  C13   single    1.450  0.020  1.450
 3WC  C13  C15   single    1.526  0.020  1.526
 3WC  C15  N10   single    1.452  0.020  1.452
 3WC  C11  N10   single    1.366  0.020  1.366
 3WC  C11  N11   aromatic  1.315  0.020  1.315
 3WC  C20  C28   aromatic  1.373  0.020  1.373
 3WC  C20  C2    aromatic  1.409  0.020  1.409
 3WC  C22  C24   aromatic  1.414  0.020  1.414
 3WC  C22  N11   aromatic  1.350  0.020  1.350
 3WC  C22  C2    aromatic  1.415  0.020  1.415
 3WC  C24  C26   aromatic  1.371  0.020  1.371
 3WC  C26  C28   aromatic  1.406  0.020  1.406
 3WC  C4   H4    single    0.930  0.020  1.080
 3WC  C6   H61C  single    0.970  0.020  1.090
 3WC  C6   H62C  single    0.970  0.020  1.090
 3WC  C6   H63C  single    0.970  0.020  1.090
 3WC  C8   H81C  single    0.970  0.020  1.090
 3WC  C8   H82C  single    0.970  0.020  1.090
 3WC  C10  H101  single    0.970  0.020  1.090
 3WC  C10  H102  single    0.970  0.020  1.090
 3WC  N12  H12   single    0.890  0.020  1.040
 3WC  C13  H131  single    0.970  0.020  1.090
 3WC  C13  H132  single    0.970  0.020  1.090
 3WC  C15  H151  single    0.970  0.020  1.090
 3WC  C15  H152  single    0.970  0.020  1.090
 3WC  C20  H20   single    0.930  0.020  1.080
 3WC  C28  H28   single    0.930  0.020  1.080
 3WC  C24  H24   single    0.930  0.020  1.080
 3WC  C26  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
 3WC  H4    C4   C11   121.08  3.000
 3WC  H4    C4   C5    118.37  3.000
 3WC  C11   C4   C5    120.55  3.000
 3WC  C2    C5   C6    120.69  3.000
 3WC  C2    C5   C4    118.64  3.000
 3WC  C6    C5   C4    120.67  3.000
 3WC  H63C  C6   H62C  107.97  3.000
 3WC  H63C  C6   H61C  108.00  3.000
 3WC  H62C  C6   H61C  106.98  3.000
 3WC  H63C  C6   C5    111.24  3.000
 3WC  H62C  C6   C5    111.19  3.000
 3WC  H61C  C6   C5    111.27  3.000
 3WC  H82C  C8   H81C  107.38  3.000
 3WC  H82C  C8   N10   109.72  3.000
 3WC  H81C  C8   N10   109.25  3.000
 3WC  H82C  C8   C10   109.43  3.000
 3WC  H81C  C8   C10   110.12  3.000
 3WC  N10   C8   C10   110.87  3.000
 3WC  H102  C10  H101  107.13  3.000
 3WC  H102  C10  N12   108.24  3.000
 3WC  H101  C10  N12   109.45  3.000
 3WC  H102  C10  C8    109.06  3.000
 3WC  H101  C10  C8    108.84  3.000
 3WC  N12   C10  C8    113.90  3.000
 3WC  H12   N12  C13   109.30  3.000
 3WC  H12   N12  C10   109.29  3.000
 3WC  C13   N12  C10   109.91  3.000
 3WC  H132  C13  H131  107.21  3.000
 3WC  H132  C13  C15   108.64  3.000
 3WC  H131  C13  C15   108.79  3.000
 3WC  H132  C13  N12   108.21  3.000
 3WC  H131  C13  N12   109.51  3.000
 3WC  C15   C13  N12   114.26  3.000
 3WC  H152  C15  H151  107.33  3.000
 3WC  H152  C15  N10   110.98  3.000
 3WC  H151  C15  N10   110.25  3.000
 3WC  H152  C15  C13   107.81  3.000
 3WC  H151  C15  C13   109.68  3.000
 3WC  N10   C15  C13   110.69  3.000
 3WC  N11   C11  N10   117.69  3.000
 3WC  N11   C11  C4    121.06  3.000
 3WC  N10   C11  C4    121.23  3.000
 3WC  H20   C20  C28   119.41  3.000
 3WC  H20   C20  C2    119.80  3.000
 3WC  C28   C20  C2    120.79  3.000
 3WC  C2    C22  N11   123.17  3.000
 3WC  C2    C22  C24   118.57  3.000
 3WC  N11   C22  C24   118.25  3.000
 3WC  C11   N10  C15   122.99  3.000
 3WC  C11   N10  C8    119.70  3.000
 3WC  C15   N10  C8    113.47  3.000
 3WC  H24   C24  C26   120.92  3.000
 3WC  H24   C24  C22   118.31  3.000
 3WC  C26   C24  C22   120.77  3.000
 3WC  H26   C26  C28   119.61  3.000
 3WC  H26   C26  C24   119.84  3.000
 3WC  C28   C26  C24   120.55  3.000
 3WC  C22   N11  C11   119.62  3.000
 3WC  C22   C2   C20   119.51  3.000
 3WC  C22   C2   C5    116.93  3.000
 3WC  C20   C2   C5    123.56  3.000
 3WC  H28   C28  C26   119.99  3.000
 3WC  H28   C28  C20   120.20  3.000
 3WC  C26   C28  C20   119.80  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
 3WC  CONST_01  C20   C2   C5   C4   180.00   0.0  0
 3WC  CONST_02  C22   C2   C5   C4     0.00   0.0  0
 3WC  CONST_03  C22   N11  C11  C4     0.00   0.0  0
 3WC  CONST_04  N11   C11  C4   C5     0.00   0.0  0
 3WC  CONST_05  C28   C20  C2   C5   180.00   0.0  0
 3WC  CONST_06  C24   C22  C2   C5   180.00   0.0  0
 3WC  CONST_07  N11   C22  C2   C5     0.00   0.0  0
 3WC  CONST_08  C2    C5   C4   C11    0.00   0.0  0
 3WC  CONST_09  C24   C22  N11  C11  180.00   0.0  0
 3WC  CONST_10  C2    C22  N11  C11    0.00   0.0  0
 3WC  CONST_11  C24   C26  C28  C20    0.00   0.0  0
 3WC  CONST_12  C24   C22  C2   C20    0.00   0.0  0
 3WC  CONST_13  N11   C22  C2   C20  180.00   0.0  0
 3WC  CONST_14  C28   C26  C24  C22    0.00   0.0  0
 3WC  CONST_15  C28   C20  C2   C22    0.00   0.0  0
 3WC  CONST_16  N11   C22  C24  C26  180.00   0.0  0
 3WC  CONST_17  C2    C22  C24  C26    0.00   0.0  0
 3WC  CONST_18  C2    C20  C28  C26    0.00   0.0  0
 3WC  CONST_19  N10   C11  C4   C5   180.00   0.0  0
 3WC  CONST_20  N10   C11  N11  C22  180.00   0.0  0
 3WC  CONST_21  C11   C4   C5   C6   180.00   0.0  0
 3WC  CONST_22  C20   C2   C5   C6     0.00   0.0  0
 3WC  CONST_23  C22   C2   C5   C6   180.00   0.0  0
 3WC  CONST_24  H20   C20  C2   C5     0.00   0.0  0
 3WC  CONST_25  H26   C26  C28  C20  180.00   0.0  0
 3WC  CONST_26  H4    C4   C11  N10    0.00   0.0  0
 3WC  CONST_27  H28   C28  C26  C24  180.00   0.0  0
 3WC  CONST_28  H24   C24  C22  N11    0.00   0.0  0
 3WC  Var_01    C8    N10  C11  C4   169.51  30.0  2
 3WC  Var_02    C13   N12  C10  C8   -53.03  30.0  1
 3WC  Var_03    C13   C15  N10  C8    51.91  30.0  1
 3WC  Var_04    C15   C13  N12  C10   52.91  30.0  1
 3WC  Var_05    N10   C8   C10  N12   53.15  30.0  1
 3WC  Var_06    N10   C15  C13  N12  -52.73  30.0  1
 3WC  Var_07    H61C  C6   C5   C4   121.36  30.0  2

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
 3WC  plan-1  C4   0.020
 3WC  plan-1  C5   0.020
 3WC  plan-1  C6   0.020
 3WC  plan-1  C11  0.020
 3WC  plan-1  C20  0.020
 3WC  plan-1  C22  0.020
 3WC  plan-1  N10  0.020
 3WC  plan-1  C24  0.020
 3WC  plan-1  C26  0.020
 3WC  plan-1  N11  0.020
 3WC  plan-1  C2   0.020
 3WC  plan-1  C28  0.020
 3WC  plan-1  H4   0.020
 3WC  plan-1  H20  0.020
 3WC  plan-1  H28  0.020
 3WC  plan-1  H24  0.020
 3WC  plan-1  H26  0.020

