# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 23:10:20 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2oc(cc2c1)C(=O)c3ccc(Cl)cc3
#
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
 KBM  KBM  (4-chlorophenyl)-(5-methoxy-1-benzofuran-2-yl)methanone  ligand  31  20  .  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_KBM
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
 KBM  CL1   CL  CL    0  -0.110  -5.8534  -1.5956   0.0069
 KBM  C2    C   CR6   0  -0.039  -4.4174  -0.6355  -0.0363
 KBM  C3    C   CR16  0  -0.200  -4.3866   0.5730   0.6452
 KBM  C4    C   CR16  0  -0.274  -3.2359   1.3390   0.6006
 KBM  C5    C   CR16  0  -0.195  -3.3196  -1.0854  -0.7532
 KBM  C6    C   CR16  0  -0.275  -2.1632  -0.3223  -0.7688
 KBM  C7    C   CR6   0  -0.003  -2.1089   0.8950  -0.0915
 KBM  C8    C   C     0   0.298  -0.9226   1.7879  -0.1311
 KBM  O9    O   O     0  -0.381  -1.0518   2.9969  -0.1455
 KBM  C10   C   CR5   0   0.246   0.4296   1.2209  -0.1219
 KBM  O11   O   O     0  -0.458   0.6051  -0.0997   0.1508
 KBM  C12   C   CR56  0   0.354   1.9362  -0.3238   0.1276
 KBM  C13   C   CR16  0  -0.324   2.5796  -1.5251   0.3551
 KBM  C14   C   CR15  0  -0.345   1.6146   1.8545  -0.3159
 KBM  C15   C   CR56  0   0.073   2.6251   0.8572  -0.1618
 KBM  C16   C   CR16  0  -0.435   4.0170   0.8545  -0.2308
 KBM  C17   C   CR6   0   0.396   4.6814  -0.3422  -0.0039
 KBM  C18   C   CR16  0  -0.386   3.9626  -1.5198   0.2847
 KBM  O19   O   O2    0  -0.475   6.0276  -0.2970  -0.0754
 KBM  C20   C   CH3   0  -0.438   6.7672  -1.4772   0.1648
 KBM  H3    H   HCR6  0   0.288  -5.2487   0.9142   1.2015
 KBM  H4    H   HCR6  0   0.278  -3.2125   2.2842   1.1265
 KBM  H5    H   HCR6  0   0.289  -3.3607  -2.0196  -1.2957
 KBM  H6    H   HCR6  0   0.276  -1.3215  -0.6806  -1.3443
 KBM  H13   H   HCR6  0   0.282   2.0397  -2.4347   0.5804
 KBM  H14   H   HCR5  0   0.282   1.7506   2.8996  -0.5426
 KBM  H16   H   HCR6  0   0.269   4.5714   1.7574  -0.4527
 KBM  H18   H   HCR6  0   0.290   4.4831  -2.4511   0.4598
 KBM  H20   H   HCH3  0   0.261   7.8160  -1.2056   0.0758
 KBM  H20A  H   HCH3  0   0.229   6.5926  -1.8748   1.1681
 KBM  H20B  H   HCH3  0   0.229   6.5447  -2.2577  -0.5675

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
 KBM  CL1  C2    single    1.728  0.020  1.728
 KBM  C2   C3    aromatic  1.388  0.020  1.388
 KBM  C2   C5    aromatic  1.386  0.020  1.386
 KBM  C3   C4    aromatic  1.383  0.020  1.383
 KBM  C4   C7    aromatic  1.395  0.020  1.395
 KBM  C5   C6    aromatic  1.386  0.020  1.386
 KBM  C6   C7    aromatic  1.394  0.020  1.394
 KBM  C7   C8    single    1.485  0.020  1.485
 KBM  C8   O9    double    1.216  0.020  1.216
 KBM  C8   C10   single    1.466  0.020  1.466
 KBM  C10  O11   aromatic  1.360  0.020  1.360
 KBM  C10  C14   aromatic  1.358  0.020  1.358
 KBM  O11  C12   aromatic  1.350  0.020  1.350
 KBM  C12  C13   aromatic  1.382  0.020  1.382
 KBM  C12  C15   aromatic  1.398  0.020  1.398
 KBM  C13  C18   aromatic  1.385  0.020  1.385
 KBM  C14  C15   aromatic  1.428  0.020  1.428
 KBM  C15  C16   aromatic  1.394  0.020  1.394
 KBM  C16  C17   aromatic  1.387  0.020  1.387
 KBM  C17  C18   aromatic  1.410  0.020  1.410
 KBM  C17  O19   single    1.349  0.020  1.349
 KBM  O19  C20   single    1.413  0.020  1.413
 KBM  C3   H3    single    0.930  0.020  1.080
 KBM  C4   H4    single    0.930  0.020  1.080
 KBM  C5   H5    single    0.930  0.020  1.080
 KBM  C6   H6    single    0.930  0.020  1.080
 KBM  C13  H13   single    0.930  0.020  1.080
 KBM  C14  H14   single    0.930  0.020  1.080
 KBM  C16  H16   single    0.930  0.020  1.080
 KBM  C18  H18   single    0.930  0.020  1.080
 KBM  C20  H20   single    0.970  0.020  1.090
 KBM  C20  H20A  single    0.970  0.020  1.090
 KBM  C20  H20B  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
 KBM  C5    C2   C3    121.27  3.000
 KBM  C5    C2   CL1   119.39  3.000
 KBM  C3    C2   CL1   119.34  3.000
 KBM  H3    C3   C4    120.34  3.000
 KBM  H3    C3   C2    120.65  3.000
 KBM  C4    C3   C2    119.00  3.000
 KBM  H4    C4   C7    120.12  3.000
 KBM  H4    C4   C3    119.09  3.000
 KBM  C7    C4   C3    120.79  3.000
 KBM  H5    C5   C6    120.13  3.000
 KBM  H5    C5   C2    120.65  3.000
 KBM  C6    C5   C2    119.21  3.000
 KBM  H6    C6   C7    121.19  3.000
 KBM  H6    C6   C5    118.26  3.000
 KBM  C7    C6   C5    120.52  3.000
 KBM  C8    C7   C6    122.89  3.000
 KBM  C8    C7   C4    117.85  3.000
 KBM  C6    C7   C4    119.18  3.000
 KBM  C10   C8   O9    118.85  3.000
 KBM  C10   C8   C7    120.26  3.000
 KBM  O9    C8   C7    120.87  3.000
 KBM  C14   C10  O11   111.67  3.000
 KBM  C14   C10  C8    128.57  3.000
 KBM  O11   C10  C8    119.72  3.000
 KBM  C12   O11  C10   106.56  3.000
 KBM  C15   C12  C13   122.64  3.000
 KBM  C15   C12  O11   110.45  3.000
 KBM  C13   C12  O11   126.92  3.000
 KBM  H13   C13  C18   120.82  3.000
 KBM  H13   C13  C12   122.22  3.000
 KBM  C18   C13  C12   116.96  3.000
 KBM  H14   C14  C15   127.62  3.000
 KBM  H14   C14  C10   126.34  3.000
 KBM  C15   C14  C10   106.04  3.000
 KBM  C16   C15  C14   134.65  3.000
 KBM  C16   C15  C12   120.06  3.000
 KBM  C14   C15  C12   105.29  3.000
 KBM  H16   C16  C17   120.51  3.000
 KBM  H16   C16  C15   121.33  3.000
 KBM  C17   C16  C15   118.16  3.000
 KBM  O19   C17  C18   123.22  3.000
 KBM  O19   C17  C16   116.13  3.000
 KBM  C18   C17  C16   120.66  3.000
 KBM  H18   C18  C17   120.48  3.000
 KBM  H18   C18  C13   117.99  3.000
 KBM  C17   C18  C13   121.53  3.000
 KBM  C20   O19  C17   119.03  3.000
 KBM  H20B  C20  H20A  108.82  3.000
 KBM  H20B  C20  H20   108.66  3.000
 KBM  H20A  C20  H20   108.67  3.000
 KBM  H20B  C20  O19   112.08  3.000
 KBM  H20A  C20  O19   112.09  3.000
 KBM  H20   C20  O19   106.40  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
 KBM  CONST_01  C7   C4   C3   C2      0.00   0.0  0
 KBM  CONST_02  C7   C6   C5   C2      0.00   0.0  0
 KBM  CONST_03  C6   C5   C2   C3      0.00   0.0  0
 KBM  CONST_04  C6   C7   C4   C3      0.00   0.0  0
 KBM  CONST_05  C5   C2   C3   C4      0.00   0.0  0
 KBM  CONST_06  C5   C6   C7   C4      0.00   0.0  0
 KBM  CONST_07  C13  C12  O11  C10   180.00   0.0  0
 KBM  CONST_08  C15  C12  O11  C10     0.00   0.0  0
 KBM  CONST_09  C12  C15  C14  C10     0.00   0.0  0
 KBM  CONST_10  C16  C15  C14  C10   180.00   0.0  0
 KBM  CONST_11  C15  C14  C10  O11     0.00   0.0  0
 KBM  CONST_12  C18  C13  C12  O11   180.00   0.0  0
 KBM  CONST_13  C14  C15  C12  O11     0.00   0.0  0
 KBM  CONST_14  C16  C15  C12  O11   180.00   0.0  0
 KBM  CONST_15  C14  C10  O11  C12     0.00   0.0  0
 KBM  CONST_16  C17  C18  C13  C12     0.00   0.0  0
 KBM  CONST_17  C17  C16  C15  C12     0.00   0.0  0
 KBM  CONST_18  C14  C15  C12  C13   180.00   0.0  0
 KBM  CONST_19  C16  C15  C12  C13     0.00   0.0  0
 KBM  CONST_20  C16  C17  C18  C13     0.00   0.0  0
 KBM  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 KBM  CONST_22  C18  C13  C12  C15     0.00   0.0  0
 KBM  CONST_23  C18  C17  C16  C15     0.00   0.0  0
 KBM  CONST_24  C4   C3   C2   CL1   180.00   0.0  0
 KBM  CONST_25  C6   C5   C2   CL1   180.00   0.0  0
 KBM  CONST_26  C8   C7   C4   C3    180.00   0.0  0
 KBM  CONST_27  C8   C7   C6   C5    180.00   0.0  0
 KBM  CONST_28  C12  O11  C10  C8    180.00   0.0  0
 KBM  CONST_29  C15  C14  C10  C8    180.00   0.0  0
 KBM  CONST_30  O19  C17  C18  C13   180.00   0.0  0
 KBM  CONST_31  O19  C17  C16  C15   180.00   0.0  0
 KBM  CONST_32  H4   C4   C3   C2    180.00   0.0  0
 KBM  CONST_33  H6   C6   C5   C2    180.00   0.0  0
 KBM  CONST_34  H5   C5   C2   C3    180.00   0.0  0
 KBM  CONST_35  H3   C3   C2   C5    180.00   0.0  0
 KBM  CONST_36  H14  C14  C10  O11   180.00   0.0  0
 KBM  CONST_37  H13  C13  C12  O11     0.00   0.0  0
 KBM  CONST_38  H18  C18  C13  C12   180.00   0.0  0
 KBM  CONST_39  H16  C16  C15  C12   180.00   0.0  0
 KBM  Var_01    C10  C8   C7   C4    145.51  30.0  2
 KBM  Var_02    O11  C10  C8   C7    -11.15  30.0  2
 KBM  Var_03    H20  C20  O19  C17  -178.85  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
 KBM  plan-1  CL1  0.020
 KBM  plan-1  C2   0.020
 KBM  plan-1  C3   0.020
 KBM  plan-1  C4   0.020
 KBM  plan-1  C5   0.020
 KBM  plan-1  C6   0.020
 KBM  plan-1  C7   0.020
 KBM  plan-1  C8   0.020
 KBM  plan-1  H3   0.020
 KBM  plan-1  H4   0.020
 KBM  plan-1  H5   0.020
 KBM  plan-1  H6   0.020
 KBM  plan-2  C8   0.020
 KBM  plan-2  C10  0.020
 KBM  plan-2  O11  0.020
 KBM  plan-2  C12  0.020
 KBM  plan-2  C13  0.020
 KBM  plan-2  C14  0.020
 KBM  plan-2  C15  0.020
 KBM  plan-2  C16  0.020
 KBM  plan-2  C17  0.020
 KBM  plan-2  C18  0.020
 KBM  plan-2  O19  0.020
 KBM  plan-2  H13  0.020
 KBM  plan-2  H14  0.020
 KBM  plan-2  H16  0.020
 KBM  plan-2  H18  0.020
 KBM  plan-3  C7   0.020
 KBM  plan-3  C8   0.020
 KBM  plan-3  O9   0.020
 KBM  plan-3  C10  0.020

