# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:54:00 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-methyl-4-phenyl-thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(cc1c2ccccc2)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
 LFQ  LFQ  5-methyl-4-phenyl-thiophene-2-carboximidamide  ligand  27  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LFQ
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
 LFQ  C10   C  CR16  0  -0.310  -20.4250  -22.4944   -7.4703
 LFQ  C13   C  CR16  0  -0.238  -19.9878  -22.3318  -10.2031
 LFQ  C02   C  CR5   0  -0.257  -19.3246  -19.9875   -5.9855
 LFQ  C03   C  CR5   0   0.197  -19.9466  -20.0524   -7.2087
 LFQ  C04   C  CR15  0  -0.239  -20.4564  -18.7865   -7.6190
 LFQ  C05   C  CR5   0  -0.272  -20.2283  -17.7885   -6.7195
 LFQ  C06   C  C     0   0.355  -20.6082  -16.3668   -6.8063
 LFQ  C09   C  CR6   0   0.067  -20.0741  -21.2659   -8.0320
 LFQ  C11   C  CR16  0  -0.239  -20.5474  -23.6273   -8.2626
 LFQ  C12   C  CR16  0  -0.266  -20.3286  -23.5511   -9.6314
 LFQ  C14   C  CR16  0  -0.312  -19.8614  -21.2007   -9.4109
 LFQ  N07   N  N     0  -0.643  -20.0067  -15.4062   -6.2140
 LFQ  N08   N  NH2   0  -0.808  -21.6634  -16.1215   -7.6330
 LFQ  S01   S  S2    0   0.248  -19.3793  -18.3928   -5.3491
 LFQ  H101  H  HCR6  0   0.257  -20.6253  -22.5666   -6.4091
 LFQ  H131  H  HCR6  0   0.258  -19.8167  -22.2610  -11.2695
 LFQ  H151  H  HCH3  0   0.263  -17.8371  -20.6651   -4.5953
 LFQ  H013  H  HCH3  0   0.264  -19.3369  -21.5794   -4.5413
 LFQ  H152  H  HCH3  0   0.261  -18.2147  -21.8085   -5.8789
 LFQ  H041  H  HCR5  0   0.272  -20.9728  -18.6346   -8.5574
 LFQ  H111  H  HCR6  0   0.258  -20.8253  -24.5695   -7.8086
 LFQ  H121  H  HCR6  0   0.258  -20.4267  -24.4338  -10.2498
 LFQ  H141  H  HCR6  0   0.254  -19.5805  -20.2592   -9.8670
 LFQ  H071  H  H     0   0.330  -19.1732  -15.7256   -5.7342
 LFQ  H081  H  HNH2  0   0.387  -22.0181  -15.1783   -7.6271
 LFQ  H082  H  HNH2  0   0.395  -22.3722  -16.8294   -7.7276
 LFQ  C15   C  CH3   0  -0.738  -18.6440  -21.0644   -5.2089

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
 LFQ  C13  C12   aromatic  1.389  0.020  1.389
 LFQ  C13  C14   aromatic  1.387  0.020  1.387
 LFQ  C12  C11   aromatic  1.388  0.020  1.388
 LFQ  C14  C09   aromatic  1.397  0.020  1.397
 LFQ  C11  C10   aromatic  1.388  0.020  1.388
 LFQ  C09  C10   aromatic  1.396  0.020  1.396
 LFQ  C09  C03   single    1.472  0.020  1.472
 LFQ  N08  C06   single    1.363  0.020  1.363
 LFQ  C04  C03   aromatic  1.425  0.020  1.425
 LFQ  C04  C05   aromatic  1.363  0.020  1.363
 LFQ  C03  C02   aromatic  1.374  0.020  1.374
 LFQ  C06  C05   single    1.474  0.020  1.474
 LFQ  C06  N07   double    1.279  0.020  1.279
 LFQ  C05  S01   aromatic  1.722  0.020  1.722
 LFQ  C02  S01   aromatic  1.718  0.020  1.718
 LFQ  C02  C15   single    1.492  0.020  1.492
 LFQ  C10  H101  single    0.930  0.020  1.080
 LFQ  C13  H131  single    0.930  0.020  1.080
 LFQ  C15  H151  single    0.970  0.020  1.090
 LFQ  C15  H013  single    0.970  0.020  1.090
 LFQ  C15  H152  single    0.970  0.020  1.090
 LFQ  C04  H041  single    0.930  0.020  1.080
 LFQ  C11  H111  single    0.930  0.020  1.080
 LFQ  C12  H121  single    0.930  0.020  1.080
 LFQ  C14  H141  single    0.930  0.020  1.080
 LFQ  N07  H071  single    0.890  0.020  1.040
 LFQ  N08  H081  single    0.890  0.020  1.040
 LFQ  N08  H082  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
 LFQ  H101  C10  C11   119.27  3.000
 LFQ  H101  C10  C09   119.99  3.000
 LFQ  C11   C10  C09   120.73  3.000
 LFQ  H131  C13  C14   119.67  3.000
 LFQ  H131  C13  C12   120.12  3.000
 LFQ  C14   C13  C12   120.21  3.000
 LFQ  S01   C02  C03   111.06  3.000
 LFQ  S01   C02  C15   119.46  3.000
 LFQ  C03   C02  C15   129.48  3.000
 LFQ  C09   C03  C04   122.71  3.000
 LFQ  C04   C03  C02   112.10  3.000
 LFQ  C09   C03  C02   125.19  3.000
 LFQ  H041  C04  C05   123.34  3.000
 LFQ  H041  C04  C03   123.04  3.000
 LFQ  C05   C04  C03   113.62  3.000
 LFQ  S01   C05  C06   120.83  3.000
 LFQ  S01   C05  C04   110.54  3.000
 LFQ  C06   C05  C04   128.63  3.000
 LFQ  N08   C06  N07   120.67  3.000
 LFQ  N07   C06  C05   125.17  3.000
 LFQ  N08   C06  C05   114.13  3.000
 LFQ  C14   C09  C03   120.03  3.000
 LFQ  C03   C09  C10   121.49  3.000
 LFQ  C14   C09  C10   118.47  3.000
 LFQ  H111  C11  C12   120.13  3.000
 LFQ  H111  C11  C10   119.60  3.000
 LFQ  C12   C11  C10   120.27  3.000
 LFQ  H121  C12  C11   120.29  3.000
 LFQ  H121  C12  C13   120.19  3.000
 LFQ  C11   C12  C13   119.51  3.000
 LFQ  H141  C14  C09   119.72  3.000
 LFQ  H141  C14  C13   119.48  3.000
 LFQ  C09   C14  C13   120.80  3.000
 LFQ  H071  N07  C06   111.68  3.000
 LFQ  H082  N08  H081  114.27  3.000
 LFQ  H082  N08  C06   118.41  3.000
 LFQ  H081  N08  C06   115.94  3.000
 LFQ  C05   S01  C02    92.68  3.000
 LFQ  H152  C15  H013  107.70  3.000
 LFQ  H152  C15  H151  107.75  3.000
 LFQ  H013  C15  H151  107.38  3.000
 LFQ  H152  C15  C02   110.65  3.000
 LFQ  H013  C15  C02   111.68  3.000
 LFQ  H151  C15  C02   111.50  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
 LFQ  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 LFQ  CONST_02  C13   C14  C09  C10    0.00   0.0  0
 LFQ  CONST_05  C03   C09  C14  C13  180.00   0.0  0
 LFQ  CONST_07  C05   C04  C03  C02    0.00   0.0  0
 LFQ  CONST_08  C04   C05  S01  C02    0.00   0.0  0
 LFQ  CONST_09  C11   C10  C09  C03  180.00   0.0  0
 LFQ  CONST_10  S01   C05  C04  C03    0.00   0.0  0
 LFQ  CONST_11  C05   S01  C02  C03    0.00   0.0  0
 LFQ  CONST_13  S01   C02  C03  C04    0.00   0.0  0
 LFQ  CONST_14  C09   C03  C04  C05  180.00   0.0  0
 LFQ  CONST_15  C12   C13  C14  C09    0.00   0.0  0
 LFQ  CONST_16  C12   C11  C10  C09    0.00   0.0  0
 LFQ  CONST_17  S01   C02  C03  C09  180.00   0.0  0
 LFQ  CONST_18  C14   C13  C12  C11    0.00   0.0  0
 LFQ  CONST_19  C14   C09  C10  C11    0.00   0.0  0
 LFQ  CONST_20  C09   C03  C02  C15    0.00   0.0  0
 LFQ  CONST_21  C04   C03  C02  C15  180.00   0.0  0
 LFQ  CONST_22  C05   S01  C02  C15  180.00   0.0  0
 LFQ  CONST_23  C06   C05  S01  C02  180.00   0.0  0
 LFQ  CONST_24  C06   C05  C04  C03  180.00   0.0  0
 LFQ  CONST_25  H121  C12  C11  C10  180.00   0.0  0
 LFQ  CONST_26  H141  C14  C09  C10  180.00   0.0  0
 LFQ  CONST_27  H111  C11  C12  C13  180.00   0.0  0
 LFQ  CONST_28  H041  C04  C03  C02  180.00   0.0  0
 LFQ  CONST_29  H101  C10  C09  C03    0.00   0.0  0
 LFQ  CONST_30  H131  C13  C14  C09  180.00   0.0  0
 LFQ  CONST_31  H081  N08  C06  C05  180.00   0.0  0
 LFQ  CONST_33  H071  N07  C06  C05    0.00   0.0  0
 LFQ  Var_01    N08   C06  C05  C04   23.57  30.0  2
 LFQ  Var_02    H151  C15  C02  C03  149.86  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
 LFQ  plan-1  C02   0.020
 LFQ  plan-1  C03   0.020
 LFQ  plan-1  C04   0.020
 LFQ  plan-1  C05   0.020
 LFQ  plan-1  C06   0.020
 LFQ  plan-1  C09   0.020
 LFQ  plan-1  S01   0.020
 LFQ  plan-1  H041  0.020
 LFQ  plan-1  C15   0.020
 LFQ  plan-2  C10   0.020
 LFQ  plan-2  C13   0.020
 LFQ  plan-2  C03   0.020
 LFQ  plan-2  C09   0.020
 LFQ  plan-2  C11   0.020
 LFQ  plan-2  C12   0.020
 LFQ  plan-2  C14   0.020
 LFQ  plan-2  H101  0.020
 LFQ  plan-2  H131  0.020
 LFQ  plan-2  H111  0.020
 LFQ  plan-2  H121  0.020
 LFQ  plan-2  H141  0.020
 LFQ  plan-3  C05   0.020
 LFQ  plan-3  C06   0.020
 LFQ  plan-3  N07   0.020
 LFQ  plan-3  N08   0.020
 LFQ  plan-3  H071  0.020
 LFQ  plan-3  H081  0.020
 LFQ  plan-3  H082  0.020

