# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:13:25 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 7-methoxy-1-benzothiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2cc(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
 LFB  LFB  7-methoxy-1-benzothiophene-2-carboximidamide  ligand  24  14  .  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_LFB
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
 LFB  C10   C  CR5   0  -0.185  -20.0441  -17.7724  -6.2086
 LFB  C11   C  CR15  0  -0.271  -19.3064  -18.1240  -5.1263
 LFB  C12   C  C     0   0.353  -20.4460  -16.4360  -6.6776
 LFB  C01   C  CH3   0  -0.436  -20.3484  -23.5279  -7.4153
 LFB  C03   C  CR6   0   0.390  -19.7049  -21.6044  -6.1937
 LFB  C04   C  CR16  0  -0.406  -19.0098  -22.3170  -5.2313
 LFB  C05   C  CR16  0  -0.248  -18.3751  -21.6455  -4.1739
 LFB  C06   C  CR16  0  -0.345  -18.4172  -20.2750  -4.0529
 LFB  C07   C  CR56  0   0.245  -19.1169  -19.5393  -5.0209
 LFB  C08   C  CR56  0  -0.332  -19.7474  -20.2113  -6.0754
 LFB  N13   N  NH2   0  -0.828  -20.1485  -15.4026  -5.8414
 LFB  N14   N  N     0  -0.654  -20.9846  -16.3661  -7.8342
 LFB  O02   O  O2    0  -0.465  -20.3535  -22.1218  -7.2483
 LFB  S09   S  S2    0   0.249  -20.5436  -19.1327  -7.1657
 LFB  H111  H  HCR5  0   0.273  -18.8888  -17.4215  -4.4174
 LFB  H013  H  HCH3  0   0.262  -20.9313  -23.7346  -8.3089
 LFB  H011  H  HCH3  0   0.233  -19.3359  -23.9147  -7.5542
 LFB  H012  H  HCH3  0   0.232  -20.8091  -24.0375  -6.5658
 LFB  H041  H  HCR6  0   0.285  -18.9432  -23.3956  -5.2780
 LFB  H051  H  HCR6  0   0.262  -17.8420  -22.2331  -3.4381
 LFB  H061  H  HCR6  0   0.255  -17.9252  -19.7716  -3.2313
 LFB  H131  H  HNH2  0   0.401  -20.0803  -15.5864  -4.8541
 LFB  H1    H  HNH2  0   0.396  -20.5547  -14.5057  -6.0556
 LFB  H141  H  H     0   0.334  -21.2410  -15.4126  -8.0740

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
 LFB  N14  C12   double    1.278  0.020  1.278
 LFB  O02  C01   single    1.416  0.020  1.416
 LFB  O02  C03   single    1.342  0.020  1.342
 LFB  S09  C10   aromatic  1.737  0.020  1.737
 LFB  S09  C08   aromatic  1.728  0.020  1.728
 LFB  C12  C10   single    1.472  0.020  1.472
 LFB  C12  N13   single    1.362  0.020  1.362
 LFB  C10  C11   aromatic  1.356  0.020  1.356
 LFB  C03  C08   aromatic  1.399  0.020  1.399
 LFB  C03  C04   aromatic  1.385  0.020  1.385
 LFB  C08  C07   aromatic  1.400  0.020  1.400
 LFB  C11  C07   aromatic  1.432  0.020  1.432
 LFB  C04  C05   aromatic  1.404  0.020  1.404
 LFB  C07  C06   aromatic  1.403  0.020  1.403
 LFB  C05  C06   aromatic  1.376  0.020  1.376
 LFB  C11  H111  single    0.930  0.020  1.080
 LFB  C01  H013  single    0.970  0.020  1.090
 LFB  C01  H011  single    0.970  0.020  1.090
 LFB  C01  H012  single    0.970  0.020  1.090
 LFB  C04  H041  single    0.930  0.020  1.080
 LFB  C05  H051  single    0.930  0.020  1.080
 LFB  C06  H061  single    0.930  0.020  1.080
 LFB  N13  H131  single    0.890  0.020  1.040
 LFB  N13  H1    single    0.890  0.020  1.040
 LFB  N14  H141  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
 LFB  S09   C10  C12   117.19  3.000
 LFB  C12   C10  C11   129.65  3.000
 LFB  S09   C10  C11   113.16  3.000
 LFB  H111  C11  C07   122.86  3.000
 LFB  H111  C11  C10   124.37  3.000
 LFB  C07   C11  C10   112.77  3.000
 LFB  N14   C12  N13   127.31  3.000
 LFB  N13   C12  C10   115.69  3.000
 LFB  N14   C12  C10   116.94  3.000
 LFB  H012  C01  H011  108.93  3.000
 LFB  H012  C01  H013  108.93  3.000
 LFB  H011  C01  H013  108.98  3.000
 LFB  H012  C01  O02   111.71  3.000
 LFB  H011  C01  O02   111.71  3.000
 LFB  H013  C01  O02   106.50  3.000
 LFB  O02   C03  C08   115.84  3.000
 LFB  C08   C03  C04   117.97  3.000
 LFB  O02   C03  C04   126.19  3.000
 LFB  H041  C04  C05   118.79  3.000
 LFB  H041  C04  C03   120.94  3.000
 LFB  C05   C04  C03   120.28  3.000
 LFB  H051  C05  C06   119.74  3.000
 LFB  H051  C05  C04   118.36  3.000
 LFB  C06   C05  C04   121.90  3.000
 LFB  H061  C06  C07   120.45  3.000
 LFB  H061  C06  C05   121.07  3.000
 LFB  C07   C06  C05   118.48  3.000
 LFB  C08   C07  C06   119.51  3.000
 LFB  C06   C07  C11   129.43  3.000
 LFB  C08   C07  C11   111.06  3.000
 LFB  S09   C08  C07   112.52  3.000
 LFB  C07   C08  C03   121.87  3.000
 LFB  S09   C08  C03   125.61  3.000
 LFB  H1    N13  H131  113.48  3.000
 LFB  H1    N13  C12   117.17  3.000
 LFB  H131  N13  C12   118.58  3.000
 LFB  H141  N14  C12   111.80  3.000
 LFB  C03   O02  C01   118.28  3.000
 LFB  C08   S09  C10    90.49  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
 LFB  CONST_01  C03   C08  S09  C10   180.00   0.0  0
 LFB  CONST_02  C07   C08  S09  C10     0.00   0.0  0
 LFB  CONST_03  C08   C07  C11  C10     0.00   0.0  0
 LFB  CONST_04  C06   C07  C11  C10   180.00   0.0  0
 LFB  CONST_05  C08   S09  C10  C11     0.00   0.0  0
 LFB  CONST_06  S09   C08  C07  C11     0.00   0.0  0
 LFB  CONST_07  C03   C08  C07  C11   180.00   0.0  0
 LFB  CONST_08  C05   C06  C07  C11   180.00   0.0  0
 LFB  CONST_09  C06   C07  C08  C03     0.00   0.0  0
 LFB  CONST_10  C06   C05  C04  C03     0.00   0.0  0
 LFB  CONST_11  S09   C08  C03  C04   180.00   0.0  0
 LFB  CONST_12  C07   C08  C03  C04     0.00   0.0  0
 LFB  CONST_13  C07   C06  C05  C04     0.00   0.0  0
 LFB  CONST_14  C08   C03  C04  C05     0.00   0.0  0
 LFB  CONST_15  C08   C07  C06  C05     0.00   0.0  0
 LFB  CONST_16  S09   C08  C07  C06   180.00   0.0  0
 LFB  CONST_17  S09   C10  C11  C07     0.00   0.0  0
 LFB  CONST_18  C08   S09  C10  C12   180.00   0.0  0
 LFB  CONST_19  C07   C11  C10  C12   180.00   0.0  0
 LFB  CONST_20  O02   C03  C04  C05   180.00   0.0  0
 LFB  CONST_21  O02   C03  C08  C07   180.00   0.0  0
 LFB  CONST_22  S09   C08  C03  O02     0.00   0.0  0
 LFB  CONST_23  H061  C06  C07  C11     0.00   0.0  0
 LFB  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 LFB  CONST_25  H111  C11  C07  C06     0.00   0.0  0
 LFB  CONST_26  H041  C04  C05  C06   180.00   0.0  0
 LFB  CONST_27  H141  N14  C12  C10   180.00   0.0  0
 LFB  CONST_29  H1    N13  C12  C10   180.00   0.0  0
 LFB  Var_01    N14   C12  C10  C11   170.37  30.0  2
 LFB  Var_02    C08   C03  O02  C01  -179.75  30.0  2
 LFB  Var_03    H013  C01  O02  C03   179.33  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
 LFB  plan-1  C10   0.020
 LFB  plan-1  C11   0.020
 LFB  plan-1  C12   0.020
 LFB  plan-1  C03   0.020
 LFB  plan-1  C04   0.020
 LFB  plan-1  C05   0.020
 LFB  plan-1  C06   0.020
 LFB  plan-1  C07   0.020
 LFB  plan-1  C08   0.020
 LFB  plan-1  O02   0.020
 LFB  plan-1  S09   0.020
 LFB  plan-1  H111  0.020
 LFB  plan-1  H041  0.020
 LFB  plan-1  H051  0.020
 LFB  plan-1  H061  0.020
 LFB  plan-2  C10   0.020
 LFB  plan-2  C12   0.020
 LFB  plan-2  N13   0.020
 LFB  plan-2  N14   0.020
 LFB  plan-2  H131  0.020
 LFB  plan-2  H1    0.020
 LFB  plan-2  H141  0.020

