# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:18:28 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1ccc(Cl)c2cc(sc12)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
 LF5  LF5  4-chloranyl-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide  ligand  30  17  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LF5
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
 LF5  C10   C   CR56  0  -0.381  -19.5691  -20.2886   -6.5154
 LF5  C12   C   CR5   0  -0.246  -20.0676  -17.8795   -6.3575
 LF5  C13   C   CR15  0  -0.254  -19.5087  -18.3461   -5.2136
 LF5  C14   C   C     0   0.348  -20.4896  -16.4884   -6.6246
 LF5  C01   C   CH3   0  -0.680  -20.8349  -24.1583   -7.9038
 LF5  C02   C   CH1   0  -0.004  -19.6785  -23.3653   -8.4861
 LF5  C03   C   CH3   0  -0.665  -19.6991  -23.3506  -10.0006
 LF5  C05   C   CR6   0   0.428  -19.3732  -21.6366   -6.8370
 LF5  C06   C   CR16  0  -0.419  -18.8122  -22.4465   -5.8638
 LF5  C07   C   CR16  0  -0.207  -18.4519  -21.9208   -4.6150
 LF5  C08   C   CR6   0  -0.185  -18.6445  -20.5930   -4.3200
 LF5  C09   C   CR56  0   0.383  -19.2112  -19.7414   -5.2779
 LF5  N15   N   N     0  -0.628  -19.9037  -15.4611   -6.1462
 LF5  N16   N   NH2   0  -0.810  -21.5454  -16.3714   -7.4801
 LF5  O04   O   O2    0  -0.476  -19.7457  -21.9921   -8.0710
 LF5  S11   S   S2    0   0.270  -20.2557  -19.1089   -7.5715
 LF5  CL    CL  CL    0  -0.131  -18.1934  -19.9580   -2.7744
 LF5  H131  H   HCR5  0   0.281  -19.3330  -17.7331   -4.3410
 LF5  H013  H   HCH3  0   0.243  -20.8499  -24.1346   -6.8141
 LF5  H012  H   HCH3  0   0.235  -21.7888  -23.7748   -8.2688
 LF5  H011  H   HCH3  0   0.242  -20.7522  -25.2022   -8.2062
 LF5  H021  H   HCH1  0   0.236  -18.7264  -23.7926   -8.1541
 LF5  H031  H   HCH3  0   0.237  -19.6157  -24.3702  -10.3756
 LF5  H033  H   HCH3  0   0.232  -20.6313  -22.9283  -10.3787
 LF5  H032  H   HCH3  0   0.243  -18.8651  -22.7761  -10.4037
 LF5  H061  H   HCR6  0   0.293  -18.6369  -23.4987   -6.0378
 LF5  H071  H   HCR6  0   0.286  -18.0169  -22.5822   -3.8782
 LF5  H1    H   H     0   0.341  -19.0696  -15.7234   -5.6345
 LF5  H162  H   HNH2  0   0.391  -21.9199  -15.4411   -7.5865
 LF5  H161  H   HNH2  0   0.396  -22.2517  -17.0895   -7.4660

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
 LF5  C03  C02   single    1.515  0.020  1.515
 LF5  C02  O04   single    1.436  0.020  1.436
 LF5  C02  C01   single    1.518  0.020  1.518
 LF5  O04  C05   single    1.337  0.020  1.337
 LF5  N16  C14   single    1.364  0.020  1.364
 LF5  S11  C10   aromatic  1.726  0.020  1.726
 LF5  S11  C12   aromatic  1.738  0.020  1.738
 LF5  C05  C10   aromatic  1.400  0.020  1.400
 LF5  C05  C06   aromatic  1.385  0.020  1.385
 LF5  C10  C09   aromatic  1.400  0.020  1.400
 LF5  C14  C12   single    1.478  0.020  1.478
 LF5  C14  N15   double    1.276  0.020  1.276
 LF5  C12  C13   aromatic  1.356  0.020  1.356
 LF5  C06  C07   aromatic  1.402  0.020  1.402
 LF5  C09  C13   aromatic  1.428  0.020  1.428
 LF5  C09  C08   aromatic  1.401  0.020  1.401
 LF5  C07  C08   aromatic  1.374  0.020  1.374
 LF5  C08  CL    single    1.731  0.020  1.731
 LF5  C13  H131  single    0.930  0.020  1.080
 LF5  C01  H013  single    0.970  0.020  1.090
 LF5  C01  H012  single    0.970  0.020  1.090
 LF5  C01  H011  single    0.970  0.020  1.090
 LF5  C02  H021  single    0.970  0.020  1.090
 LF5  C03  H031  single    0.970  0.020  1.090
 LF5  C03  H033  single    0.970  0.020  1.090
 LF5  C03  H032  single    0.970  0.020  1.090
 LF5  C06  H061  single    0.930  0.020  1.080
 LF5  C07  H071  single    0.930  0.020  1.080
 LF5  N15  H1    single    0.890  0.020  1.040
 LF5  N16  H162  single    0.890  0.020  1.040
 LF5  N16  H161  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
 LF5  S11   C10  C09   112.05  3.000
 LF5  C09   C10  C05   122.96  3.000
 LF5  S11   C10  C05   124.99  3.000
 LF5  S11   C12  C14   120.57  3.000
 LF5  C14   C12  C13   126.45  3.000
 LF5  S11   C12  C13   112.98  3.000
 LF5  H131  C13  C09   123.82  3.000
 LF5  H131  C13  C12   123.57  3.000
 LF5  C09   C13  C12   112.59  3.000
 LF5  N16   C14  N15   121.45  3.000
 LF5  N15   C14  C12   123.98  3.000
 LF5  N16   C14  C12   114.53  3.000
 LF5  H011  C01  H012  108.07  3.000
 LF5  H011  C01  H013  107.41  3.000
 LF5  H012  C01  H013  108.35  3.000
 LF5  H011  C01  C02   109.63  3.000
 LF5  H012  C01  C02   110.74  3.000
 LF5  H013  C01  C02   112.49  3.000
 LF5  H021  C02  O04   109.03  3.000
 LF5  H021  C02  C03   108.59  3.000
 LF5  O04   C02  C03   106.20  3.000
 LF5  H021  C02  C01   110.01  3.000
 LF5  O04   C02  C01   110.67  3.000
 LF5  C03   C02  C01   112.22  3.000
 LF5  H032  C03  H033  108.76  3.000
 LF5  H032  C03  H031  107.90  3.000
 LF5  H033  C03  H031  107.96  3.000
 LF5  H032  C03  C02   111.38  3.000
 LF5  H033  C03  C02   111.21  3.000
 LF5  H031  C03  C02   109.51  3.000
 LF5  O04   C05  C06   127.29  3.000
 LF5  C06   C05  C10   117.29  3.000
 LF5  O04   C05  C10   115.42  3.000
 LF5  H061  C06  C07   117.83  3.000
 LF5  H061  C06  C05   121.46  3.000
 LF5  C07   C06  C05   120.71  3.000
 LF5  H071  C07  C08   120.08  3.000
 LF5  H071  C07  C06   118.74  3.000
 LF5  C08   C07  C06   121.18  3.000
 LF5  CL    C08  C09   119.53  3.000
 LF5  CL    C08  C07   120.66  3.000
 LF5  C09   C08  C07   119.82  3.000
 LF5  C08   C09  C13   130.33  3.000
 LF5  C08   C09  C10   118.04  3.000
 LF5  C13   C09  C10   111.63  3.000
 LF5  H1    N15  C14   111.05  3.000
 LF5  H161  N16  H162  113.49  3.000
 LF5  H161  N16  C14   118.22  3.000
 LF5  H162  N16  C14   115.64  3.000
 LF5  C05   O04  C02   120.53  3.000
 LF5  C12   S11  C10    90.75  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
 LF5  CONST_01  C13   C12  S11  C10     0.00   0.0  0
 LF5  CONST_02  C07   C06  C05  C10     0.00   0.0  0
 LF5  CONST_03  C12   C13  C09  C10     0.00   0.0  0
 LF5  CONST_04  C07   C08  C09  C10     0.00   0.0  0
 LF5  CONST_05  C05   C10  S11  C12   180.00   0.0  0
 LF5  CONST_06  C09   C10  S11  C12     0.00   0.0  0
 LF5  CONST_07  C08   C09  C13  C12   180.00   0.0  0
 LF5  CONST_08  S11   C10  C09  C13     0.00   0.0  0
 LF5  CONST_09  C05   C10  C09  C13   180.00   0.0  0
 LF5  CONST_10  C07   C08  C09  C13   180.00   0.0  0
 LF5  CONST_11  C08   C09  C10  C05     0.00   0.0  0
 LF5  CONST_12  C08   C07  C06  C05     0.00   0.0  0
 LF5  CONST_13  S11   C10  C05  C06   180.00   0.0  0
 LF5  CONST_14  C09   C10  C05  C06     0.00   0.0  0
 LF5  CONST_15  C09   C08  C07  C06     0.00   0.0  0
 LF5  CONST_16  S11   C10  C09  C08   180.00   0.0  0
 LF5  CONST_17  S11   C12  C13  C09     0.00   0.0  0
 LF5  CONST_18  C14   C12  S11  C10   180.00   0.0  0
 LF5  CONST_19  CL    C08  C09  C10   180.00   0.0  0
 LF5  CONST_20  CL    C08  C09  C13     0.00   0.0  0
 LF5  CONST_21  C09   C13  C12  C14   180.00   0.0  0
 LF5  CONST_22  CL    C08  C07  C06   180.00   0.0  0
 LF5  CONST_23  O04   C05  C06  C07   180.00   0.0  0
 LF5  CONST_24  O04   C05  C10  C09   180.00   0.0  0
 LF5  CONST_25  S11   C10  C05  O04     0.00   0.0  0
 LF5  CONST_26  H061  C06  C05  C10   180.00   0.0  0
 LF5  CONST_27  H131  C13  C09  C10   180.00   0.0  0
 LF5  CONST_28  H071  C07  C06  C05   180.00   0.0  0
 LF5  CONST_29  H162  N16  C14  C12   180.00   0.0  0
 LF5  CONST_31  H1    N15  C14  C12     0.00   0.0  0
 LF5  Var_01    N16   C14  C12  C13  -149.58  30.0  2
 LF5  Var_02    C06   C05  O04  C02     4.86  30.0  2
 LF5  Var_03    H021  C02  O04  C05   -44.19  30.0  3
 LF5  Var_04    H031  C03  C02  C01   -60.87  30.0  3
 LF5  Var_05    H013  C01  C02  C03  -177.43  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
 LF5  plan-1  C10   0.020
 LF5  plan-1  C12   0.020
 LF5  plan-1  C13   0.020
 LF5  plan-1  C14   0.020
 LF5  plan-1  C05   0.020
 LF5  plan-1  C06   0.020
 LF5  plan-1  C07   0.020
 LF5  plan-1  C08   0.020
 LF5  plan-1  C09   0.020
 LF5  plan-1  O04   0.020
 LF5  plan-1  S11   0.020
 LF5  plan-1  CL    0.020
 LF5  plan-1  H131  0.020
 LF5  plan-1  H061  0.020
 LF5  plan-1  H071  0.020
 LF5  plan-2  C12   0.020
 LF5  plan-2  C14   0.020
 LF5  plan-2  N15   0.020
 LF5  plan-2  N16   0.020
 LF5  plan-2  H1    0.020
 LF5  plan-2  H162  0.020
 LF5  plan-2  H161  0.020

