# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:22:55 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCN(CC1)Cc2occc2
#
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
 NV7  NV7  1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine  ligand  32  16  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NV7
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
 NV7  N1   N  NR6   0  -0.583   1.8479   0.1220   0.1764
 NV7  C4   C  CH2   0  -0.375  -2.2004   1.0685   0.7610
 NV7  C5   C  CR5   0   0.360  -3.2897   0.1712   0.2978
 NV7  C6   C  CR15  0  -0.385  -4.1338  -0.6625   0.9533
 NV7  C7   C  CR15  0  -0.332  -4.9840  -1.2410  -0.0395
 NV7  C8   C  CR15  0  -0.015  -4.5852  -0.7129  -1.2191
 NV7  C10  C  C     0  -0.313   1.3628   1.4071  -0.3248
 NV7  C1   C  CH3   0  -0.805   3.6072  -0.5375  -1.8429
 NV7  C2   C  C     0  -0.311   0.8670  -0.9512   0.0153
 NV7  C3   C  C     0  -0.281  -0.4167  -0.5513   0.7162
 NV7  C9   C  C     0  -0.281   0.0719   1.7537   0.3911
 NV7  N2   N  NR6   0  -0.425  -0.9113   0.7076   0.1983
 NV7  O1   O  OS    0  -0.668   4.2164   0.9311   0.2419
 NV7  O2   O  OS    0  -0.668   3.7073  -1.4971   0.6023
 NV7  O3   O  O     0  -0.407  -3.5609   0.1437  -1.0264
 NV7  S1   S  S     0   1.349   3.4342  -0.2492  -0.0950
 NV7  H1   H  HCH2  0   0.264  -2.4213   2.0976   0.4615
 NV7  H2   H  HCH2  0   0.231  -2.2011   1.0571   1.8621
 NV7  H3   H  HCR5  0   0.261  -4.1462  -0.8467   2.0158
 NV7  H4   H  HCR5  0   0.262  -5.7803  -1.9521   0.1082
 NV7  H5   H  HCR5  0   0.276  -4.9205  -0.8472  -2.2349
 NV7  H6   H  H     0   0.276   2.0989   2.1839  -0.1301
 NV7  H7   H  H     0   0.237   1.1806   1.3682  -1.4060
 NV7  H8   H  HCH3  0   0.311   4.6505  -0.7770  -2.0409
 NV7  H9   H  HCH3  0   0.291   2.9762  -1.3709  -2.1448
 NV7  H10  H  HCH3  0   0.291   3.3270   0.3605  -2.3893
 NV7  H11  H  H     0   0.237   0.6592  -1.1419  -1.0447
 NV7  H12  H  H     0   0.275   1.2443  -1.8686   0.4618
 NV7  H13  H  H     0   0.257  -1.1558  -1.3360   0.5444
 NV7  H14  H  H     0   0.209  -0.2366  -0.5055   1.8032
 NV7  H15  H  H     0   0.209   0.2888   1.9317   1.4571
 NV7  H16  H  H     0   0.254  -0.3096   2.6881  -0.0255

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
 NV7  O1   S1   double    1.455  0.020  1.455
 NV7  O2   S1   double    1.455  0.020  1.455
 NV7  S1   C1   single    1.780  0.020  1.780
 NV7  S1   N1   single    1.652  0.020  1.652
 NV7  C10  N1   single    1.462  0.020  1.462
 NV7  C10  C9   single    1.516  0.020  1.516
 NV7  N1   C2   single    1.463  0.020  1.463
 NV7  C9   N2   single    1.448  0.020  1.448
 NV7  C2   C3   single    1.516  0.020  1.516
 NV7  N2   C3   single    1.448  0.020  1.448
 NV7  N2   C4   single    1.452  0.020  1.452
 NV7  C6   C5   aromatic  1.355  0.020  1.355
 NV7  C6   C7   aromatic  1.429  0.020  1.429
 NV7  C4   C5   single    1.485  0.020  1.485
 NV7  C5   O3   aromatic  1.352  0.020  1.352
 NV7  C7   C8   aromatic  1.352  0.020  1.352
 NV7  O3   C8   aromatic  1.349  0.020  1.349
 NV7  C4   H1   single    0.970  0.020  1.090
 NV7  C4   H2   single    0.970  0.020  1.090
 NV7  C6   H3   single    0.930  0.020  1.080
 NV7  C7   H4   single    0.930  0.020  1.080
 NV7  C8   H5   single    0.930  0.020  1.080
 NV7  C10  H6   single    0.970  0.020  1.090
 NV7  C10  H7   single    0.970  0.020  1.090
 NV7  C1   H8   single    0.970  0.020  1.090
 NV7  C1   H9   single    0.970  0.020  1.090
 NV7  C1   H10  single    0.970  0.020  1.090
 NV7  C2   H11  single    0.970  0.020  1.090
 NV7  C2   H12  single    0.970  0.020  1.090
 NV7  C3   H13  single    0.970  0.020  1.090
 NV7  C3   H14  single    0.970  0.020  1.090
 NV7  C9   H15  single    0.970  0.020  1.090
 NV7  C9   H16  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
 NV7  S1   N1   C2   117.45  3.000
 NV7  C2   N1   C10  112.62  3.000
 NV7  S1   N1   C10  117.38  3.000
 NV7  H2   C4   H1   106.45  3.000
 NV7  H2   C4   N2   112.67  3.000
 NV7  H1   C4   N2   107.87  3.000
 NV7  H2   C4   C5   107.76  3.000
 NV7  H1   C4   C5   109.55  3.000
 NV7  N2   C4   C5   112.34  3.000
 NV7  O3   C5   C6   109.65  3.000
 NV7  O3   C5   C4   117.70  3.000
 NV7  C6   C5   C4   132.65  3.000
 NV7  H3   C6   C7   127.47  3.000
 NV7  H3   C6   C5   126.06  3.000
 NV7  C7   C6   C5   106.47  3.000
 NV7  H4   C7   C8   126.50  3.000
 NV7  H4   C7   C6   127.69  3.000
 NV7  C8   C7   C6   105.81  3.000
 NV7  H5   C8   O3   116.72  3.000
 NV7  H5   C8   C7   132.96  3.000
 NV7  O3   C8   C7   110.32  3.000
 NV7  H7   C10  H6   108.31  3.000
 NV7  H7   C10  C9   109.40  3.000
 NV7  H6   C10  C9   109.17  3.000
 NV7  H7   C10  N1   111.21  3.000
 NV7  H6   C10  N1   109.98  3.000
 NV7  C9   C10  N1   108.75  3.000
 NV7  H10  C1   H9   110.09  3.000
 NV7  H10  C1   H8   109.70  3.000
 NV7  H9   C1   H8   109.69  3.000
 NV7  H10  C1   S1   109.54  3.000
 NV7  H9   C1   S1   109.89  3.000
 NV7  H8   C1   S1   107.90  3.000
 NV7  H12  C2   H11  108.41  3.000
 NV7  H12  C2   C3   109.05  3.000
 NV7  H11  C2   C3   109.40  3.000
 NV7  H12  C2   N1   109.94  3.000
 NV7  H11  C2   N1   111.16  3.000
 NV7  C3   C2   N1   108.86  3.000
 NV7  H14  C3   H13  107.19  3.000
 NV7  H14  C3   N2   111.85  3.000
 NV7  H13  C3   N2   109.71  3.000
 NV7  H14  C3   C2   109.17  3.000
 NV7  H13  C3   C2   108.11  3.000
 NV7  N2   C3   C2   110.68  3.000
 NV7  H16  C9   H15  107.43  3.000
 NV7  H16  C9   N2   109.28  3.000
 NV7  H15  C9   N2   112.27  3.000
 NV7  H16  C9   C10  108.23  3.000
 NV7  H15  C9   C10  109.03  3.000
 NV7  N2   C9   C10  110.48  3.000
 NV7  C9   N2   C3   110.39  3.000
 NV7  C3   N2   C4   112.37  3.000
 NV7  C9   N2   C4   111.81  3.000
 NV7  C8   O3   C5   107.76  3.000
 NV7  O2   S1   O1   118.92  3.000
 NV7  O2   S1   C1   108.26  3.000
 NV7  O1   S1   C1   107.85  3.000
 NV7  C1   S1   N1   106.93  3.000
 NV7  O2   S1   N1   107.11  3.000
 NV7  O1   S1   N1   107.21  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
 NV7  CONST_01  C8  C7   C6   C5     0.00   0.0  0
 NV7  CONST_02  C7  C8   O3   C5     0.00   0.0  0
 NV7  CONST_03  C8  O3   C5   C6     0.00   0.0  0
 NV7  CONST_04  O3  C8   C7   C6     0.00   0.0  0
 NV7  CONST_05  O3  C5   C6   C7     0.00   0.0  0
 NV7  CONST_06  C7  C6   C5   C4   180.00   0.0  0
 NV7  CONST_07  C8  O3   C5   C4   180.00   0.0  0
 NV7  CONST_08  H4  C7   C6   C5   180.00   0.0  0
 NV7  CONST_09  H5  C8   O3   C5   180.00   0.0  0
 NV7  CONST_10  H3  C6   C7   C8   180.00   0.0  0
 NV7  Var_01    N2  C9   C10  N1   -57.52  30.0  1
 NV7  Var_02    N2  C3   C2   N1    56.90  30.0  1
 NV7  Var_03    C3  C2   N1   C10  -56.78  30.0  1
 NV7  Var_04    C3  N2   C9   C10   59.74  30.0  1
 NV7  Var_05    C9  C10  N1   C2    57.10  30.0  1
 NV7  Var_06    C9  N2   C3   C2   -59.46  30.0  1
 NV7  Var_07    N2  C4   C5   C6   119.00  30.0  2
 NV7  Var_08    O1  S1   N1   C10   45.83  30.0  1
 NV7  Var_09    H8  C1   S1   N1   179.60  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
 NV7  plan-1  C4  0.020
 NV7  plan-1  C5  0.020
 NV7  plan-1  C6  0.020
 NV7  plan-1  C7  0.020
 NV7  plan-1  C8  0.020
 NV7  plan-1  O3  0.020
 NV7  plan-1  H3  0.020
 NV7  plan-1  H4  0.020
 NV7  plan-1  H5  0.020

