# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 01:56:45 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl
#
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
 462  462  N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide  ligand  51  29  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_462
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
 462  C1    C   CH3   0  -0.674   9.0727   0.6339  -0.5751
 462  C2    C   CH2   0  -0.459   8.2127  -0.4697   0.0256
 462  C3    C   CH2   0  -0.167   6.7468  -0.2446  -0.2815
 462  O1    O   O2    0  -0.474   6.0010  -1.3077   0.2923
 462  C4    C   CR6   0   0.379   4.6596  -1.2913   0.1973
 462  C5    C   CR16  0  -0.334   3.9813  -2.3459   0.8128
 462  C6    C   CR16  0  -0.285   2.6018  -2.4005   0.7795
 462  C7    C   CR6   0   0.019   1.8490  -1.4158   0.1324
 462  C8    C   CR16  0  -0.305   2.5385  -0.3786  -0.4887
 462  C9    C   CR16  0  -0.372   3.9257  -0.3070  -0.4607
 462  C10   C   CR5   0   0.144   0.3789  -1.5103   0.1075
 462  C11   C   CR15  0  -0.553  -0.2773  -2.6553  -0.2466
 462  S1    S   S2    0   0.253  -1.9727  -2.5052  -0.1093
 462  C12   C   CR5   0  -0.263  -1.8381  -0.8834   0.4380
 462  C13   C   CR5   0   0.225  -0.5351  -0.4766   0.5027
 462  C14   C   CH2   0  -0.723  -0.1546   0.9005   0.9640
 462  C15   C   C     0   0.562  -0.4758   1.9353  -0.1072
 462  O2    O   O     0  -0.423   0.0535   1.9077  -1.1949
 462  N1    N   NH1   0  -0.690  -1.4129   2.8485   0.2800
 462  C16   C   C     0   0.573  -1.9719   3.8836  -0.4806
 462  N2    N   N     0  -0.649  -1.3604   4.3651  -1.4862
 462  N3    N   NH2   0  -0.836  -3.2026   4.2500  -0.0173
 462  C17   C   CR6   0   0.087  -3.0281  -0.1102   0.8254
 462  C18   C   CR16  0  -0.291  -3.3989  -0.0317   2.1675
 462  C19   C   CR16  0  -0.232  -4.4935   0.7192   2.5665
 462  C20   C   CR16  0  -0.272  -5.2441   1.4001   1.6177
 462  C21   C   CR16  0  -0.194  -4.8981   1.3357   0.2763
 462  C22   C   CR6   0  -0.093  -3.7968   0.5855  -0.1060
 462  CL1   CL  CL    0  -0.112  -3.3546   0.5435  -1.7763
 462  H11A  H   HCH3  0   0.239  10.1255   0.4773  -0.3429
 462  H12   H   HCH3  0   0.224   8.9750   0.6666  -1.6614
 462  H13   H   HCH3  0   0.224   8.7916   1.6142  -0.1872
 462  H21A  H   HCH2  0   0.232   8.5238  -1.4390  -0.3716
 462  H22   H   HCH2  0   0.231   8.3557  -0.5059   1.1084
 462  H31   H   HCH2  0   0.220   6.4187   0.7167   0.1312
 462  H32   H   HCH2  0   0.219   6.5883  -0.2098  -1.3659
 462  H5    H   HCR6  0   0.262   4.5446  -3.1157   1.3256
 462  H6    H   HCR6  0   0.252   2.0965  -3.2175   1.2792
 462  H8    H   HCR6  0   0.271   1.9905   0.3903  -1.0177
 462  H9    H   HCR6  0   0.278   4.4110   0.5197  -0.9611
 462  H11   H   HCR5  0   0.293   0.1610  -3.5793  -0.5922
 462  H141  H   HCH2  0   0.291  -0.6523   1.1304   1.9080
 462  H142  H   HCH2  0   0.303   0.9173   0.9505   1.1630
 462  HN1   H   HNH1  0   0.406  -1.7996   2.7139   1.2003
 462  HN2   H   H     0   0.326  -1.9326   5.0761  -1.9299
 462  HN31  H   HNH2  0   0.392  -3.5358   3.9128   0.8702
 462  HN32  H   HNH2  0   0.400  -3.5400   5.1648  -0.2653
 462  H18   H   HCR6  0   0.268  -2.8131  -0.5702   2.9014
 462  H19   H   HCR6  0   0.269  -4.7616   0.7691   3.6131
 462  H20   H   HCR6  0   0.274  -6.1021   1.9869   1.9175
 462  H21   H   HCR6  0   0.284  -5.4724   1.8739  -0.4647

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
 462  C1   C2    single    1.523  0.020  1.523
 462  C2   C3    single    1.515  0.020  1.515
 462  C3   O1    single    1.420  0.020  1.420
 462  N3   C16   single    1.365  0.020  1.365
 462  O1   C4    single    1.345  0.020  1.345
 462  N1   C16   single    1.401  0.020  1.401
 462  N1   C15   single    1.365  0.020  1.365
 462  CL1  C22   single    1.728  0.020  1.728
 462  C16  N2    double    1.272  0.020  1.272
 462  C4   C5    aromatic  1.397  0.020  1.397
 462  C4   C9    aromatic  1.393  0.020  1.393
 462  C5   C6    aromatic  1.381  0.020  1.381
 462  C14  C15   single    1.524  0.020  1.524
 462  C14  C13   single    1.501  0.020  1.501
 462  C9   C8    aromatic  1.389  0.020  1.389
 462  C15  O2    double    1.210  0.020  1.210
 462  C6   C7    aromatic  1.398  0.020  1.398
 462  C21  C22   aromatic  1.386  0.020  1.386
 462  C21  C20   aromatic  1.387  0.020  1.387
 462  C8   C7    aromatic  1.392  0.020  1.392
 462  C22  C17   aromatic  1.394  0.020  1.394
 462  C7   C10   single    1.473  0.020  1.473
 462  C13  C10   aromatic  1.435  0.020  1.435
 462  C13  C12   aromatic  1.367  0.020  1.367
 462  C20  C19   aromatic  1.388  0.020  1.388
 462  C10  C11   aromatic  1.366  0.020  1.366
 462  C17  C12   single    1.471  0.020  1.471
 462  C17  C18   aromatic  1.395  0.020  1.395
 462  C12  S1    aromatic  1.717  0.020  1.717
 462  C19  C18   aromatic  1.386  0.020  1.386
 462  C11  S1    aromatic  1.707  0.020  1.707
 462  C1   H11A  single    0.970  0.020  1.090
 462  C1   H12   single    0.970  0.020  1.090
 462  C1   H13   single    0.970  0.020  1.090
 462  C2   H21A  single    0.970  0.020  1.090
 462  C2   H22   single    0.970  0.020  1.090
 462  C3   H31   single    0.970  0.020  1.090
 462  C3   H32   single    0.970  0.020  1.090
 462  C5   H5    single    0.930  0.020  1.080
 462  C6   H6    single    0.930  0.020  1.080
 462  C8   H8    single    0.930  0.020  1.080
 462  C9   H9    single    0.930  0.020  1.080
 462  C11  H11   single    0.930  0.020  1.080
 462  C14  H141  single    0.970  0.020  1.090
 462  C14  H142  single    0.970  0.020  1.090
 462  N1   HN1   single    0.860  0.020  1.020
 462  N2   HN2   single    0.890  0.020  1.040
 462  N3   HN31  single    0.890  0.020  1.040
 462  N3   HN32  single    0.890  0.020  1.040
 462  C18  H18   single    0.930  0.020  1.080
 462  C19  H19   single    0.930  0.020  1.080
 462  C20  H20   single    0.930  0.020  1.080
 462  C21  H21   single    0.930  0.020  1.080

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
 462  H13   C1   H12   107.69  3.000
 462  H13   C1   H11A  107.60  3.000
 462  H12   C1   H11A  107.65  3.000
 462  H13   C1   C2    111.43  3.000
 462  H12   C1   C2    111.34  3.000
 462  H11A  C1   C2    110.95  3.000
 462  H22   C2   H21A  107.07  3.000
 462  H22   C2   C3    109.42  3.000
 462  H21A  C2   C3    109.49  3.000
 462  H22   C2   C1    109.94  3.000
 462  H21A  C2   C1    109.80  3.000
 462  C3    C2   C1    111.04  3.000
 462  H32   C3   H31   107.53  3.000
 462  H32   C3   O1    110.34  3.000
 462  H31   C3   O1    110.31  3.000
 462  H32   C3   C2    110.19  3.000
 462  H31   C3   C2    110.10  3.000
 462  O1    C3   C2    108.38  3.000
 462  C4    O1   C3    119.10  3.000
 462  C9    C4   C5    119.06  3.000
 462  C9    C4   O1    124.57  3.000
 462  C5    C4   O1    116.36  3.000
 462  H5    C5   C6    120.19  3.000
 462  H5    C5   C4    119.52  3.000
 462  C6    C5   C4    120.29  3.000
 462  H6    C6   C7    119.59  3.000
 462  H6    C6   C5    119.00  3.000
 462  C7    C6   C5    121.41  3.000
 462  C10   C7   C8    122.31  3.000
 462  C10   C7   C6    119.99  3.000
 462  C8    C7   C6    117.69  3.000
 462  H8    C8   C9    118.61  3.000
 462  H8    C8   C7    119.79  3.000
 462  C9    C8   C7    121.60  3.000
 462  H9    C9   C8    118.56  3.000
 462  H9    C9   C4    121.49  3.000
 462  C8    C9   C4    119.95  3.000
 462  C13   C10  C11   111.65  3.000
 462  C11   C10  C7    122.51  3.000
 462  C13   C10  C7    125.77  3.000
 462  H11   C11  S1    120.27  3.000
 462  H11   C11  C10   127.24  3.000
 462  S1    C11  C10   112.48  3.000
 462  C12   S1   C11    91.77  3.000
 462  C17   C12  C13   127.04  3.000
 462  C17   C12  S1    121.13  3.000
 462  C13   C12  S1    111.78  3.000
 462  C14   C13  C12   121.96  3.000
 462  C12   C13  C10   112.32  3.000
 462  C14   C13  C10   125.72  3.000
 462  H142  C14  H141  106.29  3.000
 462  H142  C14  C15   107.71  3.000
 462  H141  C14  C15   111.64  3.000
 462  H142  C14  C13   110.30  3.000
 462  H141  C14  C13   110.08  3.000
 462  C15   C14  C13   110.70  3.000
 462  N1    C15  O2    124.80  3.000
 462  O2    C15  C14   121.62  3.000
 462  N1    C15  C14   113.57  3.000
 462  HN1   N1   C16   116.21  3.000
 462  HN1   N1   C15   115.68  3.000
 462  C16   N1   C15   127.92  3.000
 462  N3    C16  N2    126.89  3.000
 462  N2    C16  N1    121.15  3.000
 462  N3    C16  N1    111.95  3.000
 462  HN2   N2   C16   109.88  3.000
 462  HN32  N3   HN31  114.28  3.000
 462  HN32  N3   C16   117.56  3.000
 462  HN31  N3   C16   120.53  3.000
 462  C22   C17  C18   117.94  3.000
 462  C18   C17  C12   119.87  3.000
 462  C22   C17  C12   122.18  3.000
 462  H18   C18  C19   120.11  3.000
 462  H18   C18  C17   118.73  3.000
 462  C19   C18  C17   121.16  3.000
 462  H19   C19  C20   120.31  3.000
 462  H19   C19  C18   119.95  3.000
 462  C20   C19  C18   119.73  3.000
 462  H20   C20  C21   119.42  3.000
 462  H20   C20  C19   120.36  3.000
 462  C21   C20  C19   120.23  3.000
 462  H21   C21  C22   120.17  3.000
 462  H21   C21  C20   120.48  3.000
 462  C22   C21  C20   119.34  3.000
 462  CL1   C22  C21   118.88  3.000
 462  C21   C22  C17   121.60  3.000
 462  CL1   C22  C17   119.51  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
 462  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 462  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 462  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 462  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 462  CONST_05  C10   C7   C6   C5    180.00   0.0  0
 462  CONST_06  C9    C4   C5   C6      0.00   0.0  0
 462  CONST_07  C9    C8   C7   C6      0.00   0.0  0
 462  CONST_10  C12   C13  C10  C7    180.00   0.0  0
 462  CONST_11  S1    C11  C10  C7    180.00   0.0  0
 462  CONST_14  C10   C7   C8   C9    180.00   0.0  0
 462  CONST_15  C17   C12  C13  C10   180.00   0.0  0
 462  CONST_16  S1    C12  C13  C10     0.00   0.0  0
 462  CONST_17  C12   S1   C11  C10     0.00   0.0  0
 462  CONST_18  C12   C13  C10  C11     0.00   0.0  0
 462  CONST_19  C13   C12  S1   C11     0.00   0.0  0
 462  CONST_20  C17   C12  S1   C11   180.00   0.0  0
 462  CONST_23  C13   C10  C11  S1      0.00   0.0  0
 462  CONST_24  C21   C22  C17  C12   180.00   0.0  0
 462  CONST_25  C19   C18  C17  C12   180.00   0.0  0
 462  CONST_28  C20   C21  C22  C17     0.00   0.0  0
 462  CONST_29  C20   C19  C18  C17     0.00   0.0  0
 462  CONST_30  C21   C22  C17  C18     0.00   0.0  0
 462  CONST_31  C21   C20  C19  C18     0.00   0.0  0
 462  CONST_32  C22   C21  C20  C19     0.00   0.0  0
 462  CONST_33  C22   C17  C18  C19     0.00   0.0  0
 462  CONST_34  C6    C5   C4   O1    180.00   0.0  0
 462  CONST_35  C8    C9   C4   O1    180.00   0.0  0
 462  CONST_36  C14   C13  C10  C7      0.00   0.0  0
 462  CONST_37  C14   C13  C10  C11   180.00   0.0  0
 462  CONST_38  C14   C13  C12  S1    180.00   0.0  0
 462  CONST_39  CL1   C22  C17  C12     0.00   0.0  0
 462  CONST_40  C17   C12  C13  C14     0.00   0.0  0
 462  CONST_41  CL1   C22  C17  C18   180.00   0.0  0
 462  CONST_42  CL1   C22  C21  C20   180.00   0.0  0
 462  CONST_43  H6    C6   C5   C4    180.00   0.0  0
 462  CONST_44  H8    C8   C9   C4    180.00   0.0  0
 462  CONST_45  H9    C9   C4   C5    180.00   0.0  0
 462  CONST_46  H5    C5   C6   C7    180.00   0.0  0
 462  CONST_47  H11   C11  C10  C7      0.00   0.0  0
 462  CONST_48  H18   C18  C17  C12     0.00   0.0  0
 462  CONST_49  H21   C21  C22  C17   180.00   0.0  0
 462  CONST_50  H19   C19  C18  C17   180.00   0.0  0
 462  CONST_51  H20   C20  C19  C18   180.00   0.0  0
 462  CONST_52  C16   N1   C15  C14   180.00   0.0  0
 462  CONST_53  C16   N1   C15  O2      0.00   0.0  0
 462  CONST_56  HN1   N1   C15  C14     0.00   0.0  0
 462  CONST_57  HN31  N3   C16  N1      0.00   0.0  0
 462  CONST_59  HN2   N2   C16  N1    180.00   0.0  0
 462  Var_01    C5    C4   O1   C3   -178.33  30.0  2
 462  Var_02    C15   C14  C13  C10   107.11  30.0  3
 462  Var_03    N1    C15  C14  C13   116.74  30.0  3
 462  Var_04    H31   C3   O1   C4     56.57  30.0  2
 462  Var_05    O1    C3   C2   C1    179.49  30.0  3
 462  Var_06    H11A  C1   C2   C3    179.29  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
 462  plan-1  C7    0.020
 462  plan-1  C10   0.020
 462  plan-1  C11   0.020
 462  plan-1  S1    0.020
 462  plan-1  C12   0.020
 462  plan-1  C13   0.020
 462  plan-1  C14   0.020
 462  plan-1  C17   0.020
 462  plan-1  H11   0.020
 462  plan-2  O1    0.020
 462  plan-2  C4    0.020
 462  plan-2  C5    0.020
 462  plan-2  C6    0.020
 462  plan-2  C7    0.020
 462  plan-2  C8    0.020
 462  plan-2  C9    0.020
 462  plan-2  C10   0.020
 462  plan-2  H5    0.020
 462  plan-2  H6    0.020
 462  plan-2  H8    0.020
 462  plan-2  H9    0.020
 462  plan-3  C12   0.020
 462  plan-3  C17   0.020
 462  plan-3  C18   0.020
 462  plan-3  C19   0.020
 462  plan-3  C20   0.020
 462  plan-3  C21   0.020
 462  plan-3  C22   0.020
 462  plan-3  CL1   0.020
 462  plan-3  H18   0.020
 462  plan-3  H19   0.020
 462  plan-3  H20   0.020
 462  plan-3  H21   0.020
 462  plan-4  C14   0.020
 462  plan-4  C15   0.020
 462  plan-4  O2    0.020
 462  plan-4  N1    0.020
 462  plan-4  C16   0.020
 462  plan-4  N2    0.020
 462  plan-4  N3    0.020
 462  plan-4  HN1   0.020
 462  plan-4  HN2   0.020
 462  plan-4  HN31  0.020
 462  plan-4  HN32  0.020

