# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:04:24 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N,N-diethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
#
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
 K01  K01  N,N-diethyl-2-[(thiophen-2-ylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide  ligand  46  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K01
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
 K01  O21   O  O     0  -0.449   2.0553  -2.5319   0.4171
 K01  C15   C  C     0   0.572   2.2633  -1.3965   0.0244
 K01  C16   C  CR5   0  -0.349   3.6226  -0.8619  -0.1286
 K01  S17   S  S2    0   0.243   3.9882   0.8178  -0.2771
 K01  C18   C  CR15  0  -0.444   5.6608   0.5003  -0.3825
 K01  C19   C  CR15  0  -0.172   5.9328  -0.8336  -0.2969
 K01  C20   C  CR15  0  -0.176   4.7643  -1.6156  -0.1455
 K01  N14   N  NH1   0  -0.746   1.2481  -0.5528  -0.2994
 K01  C13   C  CR5   0   0.066  -0.0966  -0.8661  -0.1869
 K01  S12   S  S2    0   0.243  -0.6791  -2.4676   0.0995
 K01  C7    C  CR5   0  -0.275  -2.3183  -1.9276  -0.0001
 K01  C6    C  CR5   0   0.193  -2.4041  -0.5903  -0.2305
 K01  C11   C  CH2   0  -0.503  -3.7194   0.1157  -0.3809
 K01  C10   C  CH2   0  -0.445  -4.8606  -0.8832  -0.5650
 K01  C9    C  CH2   0  -0.448  -4.7502  -2.0428   0.4189
 K01  C8    C  CH2   0  -0.478  -3.4794  -2.8538   0.1700
 K01  C5    C  CR5   0  -0.080  -1.1176   0.0294  -0.3135
 K01  C4    C  C     0   0.484  -0.8773   1.4778  -0.5775
 K01  O22   O  O     0  -0.494  -0.3893   1.8309  -1.6485
 K01  N3    N  NT    0  -0.422  -1.2047   2.3375   0.4011
 K01  C2    C  CH2   0  -0.323  -1.0755   3.7711   0.1731
 K01  C1    C  CH3   0  -0.652  -2.3739   4.3795  -0.3339
 K01  C23   C  CH2   0  -0.329  -1.5609   1.9266   1.7533
 K01  C24   C  CH3   0  -0.645  -0.3546   1.8665   2.6761
 K01  H18   H  HCR5  0   0.313   6.3590   1.3158  -0.4919
 K01  H19   H  HCR5  0   0.279   6.9327  -1.2397  -0.3385
 K01  H20   H  HCR5  0   0.280   4.7636  -2.6928  -0.0633
 K01  HN14  H  HNH1  0   0.414   1.4515   0.2926  -0.8147
 K01  H111  H  HCH2  0   0.245  -3.9085   0.7412   0.4985
 K01  H112  H  HCH2  0   0.248  -3.6819   0.8023  -1.2309
 K01  H101  H  HCH2  0   0.240  -5.8168  -0.3711  -0.4462
 K01  H102  H  HCH2  0   0.226  -4.8404  -1.2762  -1.5860
 K01  H91   H  HCH2  0   0.227  -4.7405  -1.6537   1.4414
 K01  H92   H  HCH2  0   0.242  -5.6199  -2.6967   0.3375
 K01  H81   H  HCH2  0   0.248  -3.5995  -3.4741  -0.7243
 K01  H82   H  HCH2  0   0.254  -3.3049  -3.5464   0.9971
 K01  H21   H  HCH2  0   0.249  -0.7834   4.2362   1.1159
 K01  H22   H  HCH2  0   0.255  -0.2659   3.9544  -0.5306
 K01  H11   H  HCH3  0   0.228  -3.1852   4.2282   0.3792
 K01  H12   H  HCH3  0   0.234  -2.2563   5.4530  -0.4829
 K01  H13   H  HCH3  0   0.230  -2.6672   3.9358  -1.2852
 K01  H231  H  HCH2  0   0.256  -2.2996   2.6344   2.1343
 K01  H232  H  HCH2  0   0.266  -2.0536   0.9572   1.7336
 K01  H241  H  HCH3  0   0.226   0.3607   1.1179   2.3334
 K01  H242  H  HCH3  0   0.232   0.1587   2.8270   2.7324
 K01  H243  H  HCH3  0   0.238  -0.6670   1.5967   3.6848

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
 K01  O21  C15   double    1.219  0.020  1.219
 K01  C15  C16   single    1.469  0.020  1.469
 K01  C15  N14   single    1.359  0.020  1.359
 K01  C16  C20   aromatic  1.368  0.020  1.368
 K01  C16  S17   aromatic  1.725  0.020  1.725
 K01  S17  C18   aromatic  1.706  0.020  1.706
 K01  C18  C19   aromatic  1.364  0.020  1.364
 K01  C18  H18   single    0.930  0.020  1.080
 K01  C19  C20   aromatic  1.414  0.020  1.414
 K01  C19  H19   single    0.930  0.020  1.080
 K01  C20  H20   single    0.930  0.020  1.080
 K01  N14  C13   single    1.385  0.020  1.385
 K01  N14  HN14  single    0.860  0.020  1.020
 K01  C13  C5    aromatic  1.364  0.020  1.364
 K01  C13  S12   aromatic  1.728  0.020  1.728
 K01  S12  C7    aromatic  1.729  0.020  1.729
 K01  C7   C6    aromatic  1.360  0.020  1.360
 K01  C7   C8    single    1.495  0.020  1.495
 K01  C6   C5    aromatic  1.430  0.020  1.430
 K01  C6   C11   single    1.500  0.020  1.500
 K01  C11  C10   single    1.528  0.020  1.528
 K01  C11  H111  single    0.970  0.020  1.090
 K01  C11  H112  single    0.970  0.020  1.090
 K01  C10  C9    single    1.525  0.020  1.525
 K01  C10  H101  single    0.970  0.020  1.090
 K01  C10  H102  single    0.970  0.020  1.090
 K01  C9   C8    single    1.528  0.020  1.528
 K01  C9   H91   single    0.970  0.020  1.090
 K01  C9   H92   single    0.970  0.020  1.090
 K01  C8   H81   single    0.970  0.020  1.090
 K01  C8   H82   single    0.970  0.020  1.090
 K01  C5   C4    single    1.492  0.020  1.492
 K01  C4   N3    single    1.343  0.020  1.343
 K01  C4   O22   double    1.229  0.020  1.229
 K01  N3   C23   single    1.457  0.020  1.457
 K01  N3   C2    single    1.457  0.020  1.457
 K01  C2   C1    single    1.521  0.020  1.521
 K01  C2   H21   single    0.970  0.020  1.090
 K01  C2   H22   single    0.970  0.020  1.090
 K01  C1   H11   single    0.970  0.020  1.090
 K01  C1   H12   single    0.970  0.020  1.090
 K01  C1   H13   single    0.970  0.020  1.090
 K01  C23  C24   single    1.520  0.020  1.520
 K01  C23  H231  single    0.970  0.020  1.090
 K01  C23  H232  single    0.970  0.020  1.090
 K01  C24  H241  single    0.970  0.020  1.090
 K01  C24  H242  single    0.970  0.020  1.090
 K01  C24  H243  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
 K01  N14   C15  C16   116.14  3.000
 K01  N14   C15  O21   121.83  3.000
 K01  C16   C15  O21   122.04  3.000
 K01  C20   C16  S17   111.00  3.000
 K01  S17   C16  C15   124.02  3.000
 K01  C20   C16  C15   124.97  3.000
 K01  C18   S17  C16    91.83  3.000
 K01  H18   C18  C19   128.05  3.000
 K01  H18   C18  S17   120.00  3.000
 K01  C19   C18  S17   111.94  3.000
 K01  H19   C19  C20   124.14  3.000
 K01  H19   C19  C18   123.36  3.000
 K01  C20   C19  C18   112.50  3.000
 K01  H20   C20  C19   124.06  3.000
 K01  H20   C20  C16   123.22  3.000
 K01  C19   C20  C16   112.72  3.000
 K01  HN14  N14  C13   115.20  3.000
 K01  HN14  N14  C15   119.36  3.000
 K01  C13   N14  C15   124.42  3.000
 K01  C5    C13  S12   111.81  3.000
 K01  S12   C13  N14   123.39  3.000
 K01  C5    C13  N14   124.79  3.000
 K01  C7    S12  C13    91.18  3.000
 K01  C8    C7   C6    125.42  3.000
 K01  C8    C7   S12   122.44  3.000
 K01  C6    C7   S12   112.14  3.000
 K01  C5    C6   C11   125.37  3.000
 K01  C11   C6   C7    122.35  3.000
 K01  C5    C6   C7    112.28  3.000
 K01  H112  C11  H111  105.75  3.000
 K01  H112  C11  C10   110.03  3.000
 K01  H111  C11  C10   109.94  3.000
 K01  H112  C11  C6    110.08  3.000
 K01  H111  C11  C6    109.85  3.000
 K01  C10   C11  C6    111.06  3.000
 K01  H102  C10  H101  106.64  3.000
 K01  H102  C10  C9    109.12  3.000
 K01  H101  C10  C9    110.50  3.000
 K01  H102  C10  C11   109.48  3.000
 K01  H101  C10  C11   109.55  3.000
 K01  C9    C10  C11   111.43  3.000
 K01  H92   C9   H91   106.85  3.000
 K01  H92   C9   C8    109.43  3.000
 K01  H91   C9   C8    109.49  3.000
 K01  H92   C9   C10   110.48  3.000
 K01  H91   C9   C10   109.47  3.000
 K01  C8    C9   C10   111.03  3.000
 K01  H82   C8   H81   106.06  3.000
 K01  H82   C8   C9    110.24  3.000
 K01  H81   C8   C9    110.03  3.000
 K01  H82   C8   C7    110.78  3.000
 K01  H81   C8   C7    110.07  3.000
 K01  C9    C8   C7    109.61  3.000
 K01  C4    C5   C6    125.16  3.000
 K01  C4    C5   C13   122.23  3.000
 K01  C6    C5   C13   112.54  3.000
 K01  N3    C4   O22   123.23  3.000
 K01  O22   C4   C5    119.81  3.000
 K01  N3    C4   C5    116.95  3.000
 K01  C23   N3   C2    116.36  3.000
 K01  C2    N3   C4    119.61  3.000
 K01  C23   N3   C4    123.72  3.000
 K01  H22   C2   H21   106.73  3.000
 K01  H22   C2   C1    110.62  3.000
 K01  H21   C2   C1    110.25  3.000
 K01  H22   C2   N3    109.44  3.000
 K01  H21   C2   N3    107.93  3.000
 K01  C1    C2   N3    111.71  3.000
 K01  H13   C1   H12   108.10  3.000
 K01  H13   C1   H11   108.30  3.000
 K01  H12   C1   H11   107.83  3.000
 K01  H13   C1   C2    110.97  3.000
 K01  H12   C1   C2    110.33  3.000
 K01  H11   C1   C2    111.20  3.000
 K01  H232  C23  H231  106.12  3.000
 K01  H232  C23  C24   109.58  3.000
 K01  H231  C23  C24   110.53  3.000
 K01  H232  C23  N3    110.19  3.000
 K01  H231  C23  N3    107.85  3.000
 K01  C24   C23  N3    112.36  3.000
 K01  H243  C24  H242  107.76  3.000
 K01  H243  C24  H241  108.00  3.000
 K01  H242  C24  H241  108.18  3.000
 K01  H243  C24  C23   110.13  3.000
 K01  H242  C24  C23   111.72  3.000
 K01  H241  C24  C23   110.91  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
 K01  CONST_01  C18   C19  C20  C16    0.00   0.0  0
 K01  CONST_02  C19   C18  S17  C16    0.00   0.0  0
 K01  CONST_03  C19   C20  C16  S17    0.00   0.0  0
 K01  CONST_04  C20   C19  C18  S17    0.00   0.0  0
 K01  CONST_05  C20   C16  S17  C18    0.00   0.0  0
 K01  CONST_06  C7    C6   C5   C13    0.00   0.0  0
 K01  CONST_07  C6    C7   S12  C13    0.00   0.0  0
 K01  CONST_08  C6    C5   C13  S12    0.00   0.0  0
 K01  CONST_09  C5    C6   C7   S12    0.00   0.0  0
 K01  CONST_10  C5    C13  S12  C7     0.00   0.0  0
 K01  CONST_11  C19   C20  C16  C15  180.00   0.0  0
 K01  CONST_12  C18   S17  C16  C15  180.00   0.0  0
 K01  CONST_13  C6    C5   C13  N14  180.00   0.0  0
 K01  CONST_14  C7    S12  C13  N14  180.00   0.0  0
 K01  CONST_15  C4    C5   C13  S12  180.00   0.0  0
 K01  CONST_16  C4    C5   C6   C7   180.00   0.0  0
 K01  CONST_17  C4    C5   C6   C11    0.00   0.0  0
 K01  CONST_18  H19   C19  C20  C16  180.00   0.0  0
 K01  CONST_19  H18   C18  S17  C16  180.00   0.0  0
 K01  CONST_20  H20   C20  C16  S17  180.00   0.0  0
 K01  CONST_21  C13   N14  C15  C16  180.00   0.0  0
 K01  CONST_23  C5    C13  N14  C15  180.00   0.0  0
 K01  CONST_24  S12   C13  N14  C15    0.00   0.0  0
 K01  CONST_26  C13   N14  C15  O21    0.00   0.0  0
 K01  CONST_27  C23   N3   C4   C5     0.00   0.0  0
 K01  CONST_28  C2    N3   C4   C5   180.00   0.0  0
 K01  CONST_29  C23   N3   C4   O22  180.00   0.0  0
 K01  CONST_30  C2    N3   C4   O22    0.00   0.0  0
 K01  Var_01    C9    C8   C7   S12  164.21  30.0  1
 K01  Var_02    C10   C11  C6   C7   -13.14  30.0  1
 K01  Var_03    C10   C9   C8   C7    46.18  30.0  1
 K01  Var_04    C9    C10  C11  C6    44.71  30.0  1
 K01  Var_05    C8    C9   C10  C11  -63.64  30.0  1
 K01  Var_06    C20   C16  C15  O21   15.13  30.0  2
 K01  Var_07    C24   C23  N3   C4    90.92  30.0  3
 K01  Var_08    C1    C2   N3   C4    92.73  30.0  3
 K01  Var_09    H241  C24  C23  N3   -62.86  30.0  3
 K01  Var_10    H11   C1   C2   N3    59.59  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
 K01  plan-1  C15   0.020
 K01  plan-1  C16   0.020
 K01  plan-1  S17   0.020
 K01  plan-1  C18   0.020
 K01  plan-1  C19   0.020
 K01  plan-1  C20   0.020
 K01  plan-1  H18   0.020
 K01  plan-1  H19   0.020
 K01  plan-1  H20   0.020
 K01  plan-2  O21   0.020
 K01  plan-2  C15   0.020
 K01  plan-2  C16   0.020
 K01  plan-2  N14   0.020
 K01  plan-2  C13   0.020
 K01  plan-2  HN14  0.020
 K01  plan-3  N14   0.020
 K01  plan-3  C13   0.020
 K01  plan-3  S12   0.020
 K01  plan-3  C7    0.020
 K01  plan-3  C6    0.020
 K01  plan-3  C11   0.020
 K01  plan-3  C8    0.020
 K01  plan-3  C5    0.020
 K01  plan-3  C4    0.020
 K01  plan-3  O22   0.020
 K01  plan-3  N3    0.020
 K01  plan-3  C2    0.020
 K01  plan-3  C23   0.020

