# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:10:04 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-(methylsulfonyl)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)C(N)=N
#
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
 AM4  AM4  4-(methylsulfonyl)benzenecarboximidamide  ligand  23  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AM4
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
 AM4  C2    C  CR16  0  -0.216   0.0406  -1.2662   0.0901
 AM4  C3    C  CR16  0  -0.278  -1.3443  -1.2228   0.1370
 AM4  C4    C  CR6   0   0.061  -2.0189  -0.0067   0.0566
 AM4  C11   C  C     0   0.343  -3.5073   0.0661   0.1218
 AM4  N13   N  N     0  -0.644  -4.0358   1.1370   0.5728
 AM4  N12   N  NH2   0  -0.822  -4.1625  -1.0646  -0.2646
 AM4  C5    C  CR16  0  -0.259  -1.2869   1.1724  -0.0690
 AM4  C6    C  CR16  0  -0.218   0.0948   1.1420  -0.1267
 AM4  C1    C  CR6   0  -0.209   0.7471  -0.0813  -0.0420
 AM4  S7    S  S     0   1.217   2.5211  -0.1278  -0.0994
 AM4  C10   C  CH3   0  -0.790   3.0020   0.0676   1.6006
 AM4  O9    O  OS    0  -0.667   2.9854   1.0378  -0.8484
 AM4  O8    O  OS    0  -0.667   2.9315  -1.4579  -0.5439
 AM4  H2    H  HCR6  0   0.288   0.5507  -2.2173   0.1602
 AM4  H3    H  HCR6  0   0.275  -1.8887  -2.1499   0.2575
 AM4  H13   H  H     0   0.329  -5.0507   1.0860   0.5502
 AM4  H121  H  HNH2  0   0.399  -3.7281  -1.6702  -0.9416
 AM4  H122  H  HNH2  0   0.395  -5.1651  -1.0140  -0.3524
 AM4  H5    H  HCR6  0   0.271  -1.8064   2.1181  -0.1337
 AM4  H6    H  HCR6  0   0.287   0.6496   2.0634  -0.2426
 AM4  H101  H  HCH3  0   0.296   2.6424   1.0247   1.9714
 AM4  H102  H  HCH3  0   0.297   2.5866  -0.7475   2.1887
 AM4  H103  H  HCH3  0   0.312   4.0907   0.0370   1.6360

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
 AM4  C2   C3    aromatic  1.386  0.020  1.386
 AM4  C2   C1    aromatic  1.386  0.020  1.386
 AM4  C2   H2    single    0.930  0.020  1.080
 AM4  C3   C4    aromatic  1.393  0.020  1.393
 AM4  C3   H3    single    0.930  0.020  1.080
 AM4  C4   C11   single    1.492  0.020  1.492
 AM4  C4   C5    aromatic  1.393  0.020  1.393
 AM4  C11  N13   double    1.277  0.020  1.277
 AM4  C11  N12   single    1.363  0.020  1.363
 AM4  N13  H13   single    0.890  0.020  1.040
 AM4  N12  H121  single    0.890  0.020  1.040
 AM4  N12  H122  single    0.890  0.020  1.040
 AM4  C5   C6    aromatic  1.383  0.020  1.383
 AM4  C5   H5    single    0.930  0.020  1.080
 AM4  C6   C1    aromatic  1.389  0.020  1.389
 AM4  C6   H6    single    0.930  0.020  1.080
 AM4  C1   S7    single    1.776  0.020  1.776
 AM4  S7   C10   single    1.778  0.020  1.778
 AM4  S7   O9    double    1.461  0.020  1.461
 AM4  S7   O8    double    1.461  0.020  1.461
 AM4  C10  H101  single    0.970  0.020  1.090
 AM4  C10  H102  single    0.970  0.020  1.090
 AM4  C10  H103  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
 AM4  H2    C2   C1    121.17  3.000
 AM4  H2    C2   C3    119.77  3.000
 AM4  C1    C2   C3    119.06  3.000
 AM4  H3    C3   C4    120.72  3.000
 AM4  H3    C3   C2    118.66  3.000
 AM4  C4    C3   C2    120.61  3.000
 AM4  C5    C4   C11   119.13  3.000
 AM4  C5    C4   C3    119.31  3.000
 AM4  C11   C4   C3    121.56  3.000
 AM4  N12   C11  N13   126.67  3.000
 AM4  N12   C11  C4    115.27  3.000
 AM4  N13   C11  C4    118.00  3.000
 AM4  H13   N13  C11   111.31  3.000
 AM4  H122  N12  H121  113.64  3.000
 AM4  H122  N12  C11   117.48  3.000
 AM4  H121  N12  C11   118.83  3.000
 AM4  H5    C5   C6    119.79  3.000
 AM4  H5    C5   C4    119.55  3.000
 AM4  C6    C5   C4    120.66  3.000
 AM4  H6    C6   C1    121.05  3.000
 AM4  H6    C6   C5    119.88  3.000
 AM4  C1    C6   C5    119.07  3.000
 AM4  S7    C1   C6    119.36  3.000
 AM4  S7    C1   C2    119.34  3.000
 AM4  C6    C1   C2    121.29  3.000
 AM4  O8    S7   O9    118.75  3.000
 AM4  O8    S7   C10   108.36  3.000
 AM4  O9    S7   C10   108.46  3.000
 AM4  O8    S7   C1    108.32  3.000
 AM4  O9    S7   C1    108.25  3.000
 AM4  C10   S7   C1    103.68  3.000
 AM4  H103  C10  H102  110.06  3.000
 AM4  H103  C10  H101  110.12  3.000
 AM4  H102  C10  H101  110.43  3.000
 AM4  H103  C10  S7    107.35  3.000
 AM4  H102  C10  S7    109.36  3.000
 AM4  H101  C10  S7    109.47  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
 AM4  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 AM4  CONST_02  C5    C6   C1   C2     0.00   0.0  0
 AM4  CONST_03  C6    C1   C2   C3     0.00   0.0  0
 AM4  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 AM4  CONST_05  C1    C2   C3   C4     0.00   0.0  0
 AM4  CONST_06  C1    C6   C5   C4     0.00   0.0  0
 AM4  CONST_07  C11   C4   C3   C2   180.00   0.0  0
 AM4  CONST_08  S7    C1   C2   C3   180.00   0.0  0
 AM4  CONST_09  C6    C5   C4   C11  180.00   0.0  0
 AM4  CONST_10  S7    C1   C6   C5   180.00   0.0  0
 AM4  CONST_11  H6    C6   C1   C2   180.00   0.0  0
 AM4  CONST_12  H5    C5   C4   C3   180.00   0.0  0
 AM4  CONST_13  H2    C2   C3   C4   180.00   0.0  0
 AM4  CONST_14  H3    C3   C4   C5   180.00   0.0  0
 AM4  CONST_15  H13   N13  C11  C4   180.00   0.0  0
 AM4  CONST_17  H122  N12  C11  C4   180.00   0.0  0
 AM4  Var_01    C10   S7   C1   C2   -91.68  30.0  2
 AM4  Var_02    N13   C11  C4   C3   152.40  30.0  2
 AM4  Var_03    H101  C10  S7   C1   -61.06  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
 AM4  plan-1  C2    0.020
 AM4  plan-1  C3    0.020
 AM4  plan-1  C4    0.020
 AM4  plan-1  C11   0.020
 AM4  plan-1  C5    0.020
 AM4  plan-1  C6    0.020
 AM4  plan-1  C1    0.020
 AM4  plan-1  S7    0.020
 AM4  plan-1  H2    0.020
 AM4  plan-1  H3    0.020
 AM4  plan-1  H5    0.020
 AM4  plan-1  H6    0.020
 AM4  plan-2  C4    0.020
 AM4  plan-2  C11   0.020
 AM4  plan-2  N13   0.020
 AM4  plan-2  N12   0.020
 AM4  plan-2  H13   0.020
 AM4  plan-2  H121  0.020
 AM4  plan-2  H122  0.020

