# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:54:40 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(Cl)cc2)C3CCCCC3
#
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
 732  732  5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide  ligand  49  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_732
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
 732  C1    C   CR16  0  -0.298  -2.8783   0.6300   0.1583
 732  C2    C   CR6   0   0.009  -3.1277  -0.6787  -0.2603
 732  C3    C   CR16  0  -0.324  -4.4530  -1.0876  -0.4258
 732  C4    C   CR16  0  -0.187  -5.5017  -0.2207  -0.1798
 732  C5    C   CR6   0  -0.053  -5.2282   1.0743   0.2362
 732  C6    C   CR16  0  -0.194  -3.9223   1.5058   0.4062
 732  C7    C   CR5   0   0.428  -2.0471  -1.6124  -0.5217
 732  CL8   CL  CL    0  -0.120  -6.5359   2.1639   0.5457
 732  C9    C   CR15  0  -0.373  -2.0247  -2.9371  -0.8543
 732  C10   C   CR15  0  -0.304  -0.6607  -3.2984  -0.9748
 732  C11   C   CR5   0   0.225   0.0546  -2.1736  -0.7101
 732  O12   O   O     0  -0.449  -0.7859  -1.1518  -0.4358
 732  C13   C   C     0   0.497   1.5045  -1.9469  -0.6954
 732  O14   O   O     0  -0.482   2.2721  -2.8640  -0.9538
 732  N15   N   NH1   0  -0.655   1.9102  -0.6962  -0.4177
 732  C16   C   CH1   0  -0.183   3.3051  -0.3683  -0.3075
 732  C17   C   CH1   0  -0.270   3.5201   1.1561  -0.3167
 732  C18   C   C     0   0.553   3.9058  -1.0031   0.9515
 732  O19   O   O     0  -0.490   3.2205  -1.3268   1.9087
 732  N20   N   NH1   0  -0.626   5.2366  -1.1390   0.9242
 732  C21   C   CH3   0  -0.512   5.9901  -1.6489   2.0457
 732  C22   C   CH2   0  -0.414   3.0450   1.7728  -1.6341
 732  C23   C   CH2   0  -0.434   3.3368   3.2694  -1.6847
 732  C24   C   CH2   0  -0.432   2.7219   3.9901  -0.4903
 732  C25   C   CH2   0  -0.429   3.1932   3.3768   0.8231
 732  C26   C   CH2   0  -0.432   2.8974   1.8801   0.8791
 732  H1    H   HCR6  0   0.266  -1.8663   0.9833   0.3013
 732  H3    H   HCR6  0   0.265  -4.6803  -2.0929  -0.7554
 732  H4    H   HCR6  0   0.287  -6.5219  -0.5527  -0.3135
 732  H6    H   HCR6  0   0.286  -3.7133   2.5153   0.7325
 732  H9    H   HCR5  0   0.274  -2.8767  -3.5826  -0.9911
 732  H10   H   HCR5  0   0.279  -0.2627  -4.2675  -1.2265
 732  HN15  H   HNH1  0   0.400   1.2344  -0.0211  -0.0983
 732  H16   H   HCH1  0   0.282   3.8268  -0.7726  -1.1811
 732  H17   H   HCH1  0   0.244   4.6049   1.3049  -0.2611
 732  H21   H   HCH3  0   0.238   5.9195  -0.9915   2.9133
 732  H21A  H   HCH3  0   0.239   5.6478  -2.6415   2.3381
 732  H22   H   HCH2  0   0.235   3.5267   1.2624  -2.4727
 732  H22A  H   HCH2  0   0.215   1.9679   1.6167  -1.7541
 732  H23   H   HCH2  0   0.213   4.4203   3.4292  -1.6920
 732  H23A  H   HCH2  0   0.231   2.9549   3.6876  -2.6189
 732  H24   H   HCH2  0   0.230   2.9645   5.0548  -0.5213
 732  H24A  H   HCH2  0   0.210   1.6304   3.9168  -0.5493
 732  H25   H   HCH2  0   0.215   4.2716   3.5331   0.9343
 732  H25A  H   HCH2  0   0.232   2.7183   3.8779   1.6695
 732  H26   H   HCH2  0   0.208   1.8094   1.7423   0.8902
 732  H26A  H   HCH2  0   0.244   3.2687   1.4673   1.8194
 732  H221  H   HNH1  0   0.406   5.7413  -0.8762   0.0940
 732  H231  H   HCH3  0   0.251   7.0339  -1.7184   1.7542

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
 732  C1   C2    aromatic  1.396  0.020  1.396
 732  C1   H1    single    0.930  0.020  1.080
 732  C2   C7    single    1.452  0.020  1.452
 732  C3   C2    aromatic  1.397  0.020  1.397
 732  C3   H3    single    0.930  0.020  1.080
 732  C4   C3    aromatic  1.383  0.020  1.383
 732  C4   H4    single    0.930  0.020  1.080
 732  C5   C4    aromatic  1.387  0.020  1.387
 732  C5   C6    aromatic  1.386  0.020  1.386
 732  C6   C1    aromatic  1.385  0.020  1.385
 732  C6   H6    single    0.930  0.020  1.080
 732  C7   C9    aromatic  1.366  0.020  1.366
 732  C7   O12   aromatic  1.345  0.020  1.345
 732  CL8  C5    single    1.730  0.020  1.730
 732  C9   C10   aromatic  1.416  0.020  1.416
 732  C9   H9    single    0.930  0.020  1.080
 732  C10  C11   aromatic  1.359  0.020  1.359
 732  C10  H10   single    0.930  0.020  1.080
 732  C11  C13   single    1.468  0.020  1.468
 732  O12  C11   aromatic  1.351  0.020  1.351
 732  C13  O14   double    1.224  0.020  1.224
 732  N15  C13   single    1.344  0.020  1.344
 732  N15  C16   single    1.437  0.020  1.437
 732  N15  HN15  single    0.860  0.020  1.020
 732  C16  H16   single    0.970  0.020  1.090
 732  C17  C16   single    1.540  0.020  1.540
 732  C17  C26   single    1.530  0.020  1.530
 732  C17  H17   single    0.970  0.020  1.090
 732  C18  C16   single    1.533  0.020  1.533
 732  C18  N20   single    1.338  0.020  1.338
 732  O19  C18   double    1.221  0.020  1.221
 732  C21  N20   single    1.444  0.020  1.444
 732  C21  H21   single    0.970  0.020  1.090
 732  C21  H21A  single    0.970  0.020  1.090
 732  C22  C17   single    1.530  0.020  1.530
 732  C22  H22   single    0.970  0.020  1.090
 732  C22  H22A  single    0.970  0.020  1.090
 732  C23  C22   single    1.526  0.020  1.526
 732  C23  C24   single    1.524  0.020  1.524
 732  C23  H23   single    0.970  0.020  1.090
 732  C23  H23A  single    0.970  0.020  1.090
 732  C24  C25   single    1.524  0.020  1.524
 732  C24  H24   single    0.970  0.020  1.090
 732  C24  H24A  single    0.970  0.020  1.090
 732  C25  C26   single    1.527  0.020  1.527
 732  C25  H25   single    0.970  0.020  1.090
 732  C25  H25A  single    0.970  0.020  1.090
 732  C26  H26   single    0.970  0.020  1.090
 732  C26  H26A  single    0.970  0.020  1.090
 732  N20  H221  single    0.860  0.020  1.020
 732  C21  H231  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
 732  H1    C1   C6    118.37  3.000
 732  C6    C1   C2    120.77  3.000
 732  H1    C1   C2    120.86  3.000
 732  C7    C2   C3    119.77  3.000
 732  C3    C2   C1    118.64  3.000
 732  C7    C2   C1    121.58  3.000
 732  H3    C3   C4    118.52  3.000
 732  C4    C3   C2    120.99  3.000
 732  H3    C3   C2    120.49  3.000
 732  H4    C4   C5    120.64  3.000
 732  C5    C4   C3    119.28  3.000
 732  H4    C4   C3    120.07  3.000
 732  CL8   C5   C6    119.62  3.000
 732  CL8   C5   C4    119.51  3.000
 732  C6    C5   C4    120.87  3.000
 732  H6    C6   C5    120.65  3.000
 732  H6    C6   C1    119.90  3.000
 732  C5    C6   C1    119.44  3.000
 732  O12   C7   C9    109.40  3.000
 732  O12   C7   C2    117.78  3.000
 732  C9    C7   C2    132.82  3.000
 732  H9    C9   C10   126.72  3.000
 732  H9    C9   C7    126.79  3.000
 732  C10   C9   C7    106.49  3.000
 732  H10   C10  C11   126.55  3.000
 732  H10   C10  C9    127.24  3.000
 732  C11   C10  C9    106.21  3.000
 732  C13   C11  O12   119.71  3.000
 732  O12   C11  C10   109.76  3.000
 732  C13   C11  C10   130.52  3.000
 732  C11   O12  C7    108.13  3.000
 732  N15   C13  O14   123.49  3.000
 732  N15   C13  C11   116.37  3.000
 732  O14   C13  C11   120.12  3.000
 732  HN15  N15  C16   118.30  3.000
 732  HN15  N15  C13   119.13  3.000
 732  C16   N15  C13   121.41  3.000
 732  H16   C16  C18   108.41  3.000
 732  C18   C16  C17   111.12  3.000
 732  H16   C16  C17   107.12  3.000
 732  C18   C16  N15   110.42  3.000
 732  C17   C16  N15   111.16  3.000
 732  H16   C16  N15   108.48  3.000
 732  H17   C17  C26   107.39  3.000
 732  H17   C17  C22   107.22  3.000
 732  C26   C17  C22   110.84  3.000
 732  C22   C17  C16   111.15  3.000
 732  H17   C17  C16   105.80  3.000
 732  C26   C17  C16   114.02  3.000
 732  N20   C18  O19   123.19  3.000
 732  O19   C18  C16   122.27  3.000
 732  N20   C18  C16   114.52  3.000
 732  H221  N20  C21   118.10  3.000
 732  H221  N20  C18   119.28  3.000
 732  C21   N20  C18   122.61  3.000
 732  H231  C21  H21A  108.40  3.000
 732  H231  C21  H21   108.32  3.000
 732  H21A  C21  H21   108.37  3.000
 732  H231  C21  N20   108.40  3.000
 732  H21A  C21  N20   111.47  3.000
 732  H21   C21  N20   111.79  3.000
 732  H22A  C22  H22   106.42  3.000
 732  H22A  C22  C23   108.93  3.000
 732  H22   C22  C23   110.38  3.000
 732  C23   C22  C17   111.37  3.000
 732  H22A  C22  C17   110.02  3.000
 732  H22   C22  C17   109.60  3.000
 732  H23A  C23  H23   106.52  3.000
 732  H23A  C23  C24   110.36  3.000
 732  H23   C23  C24   109.59  3.000
 732  H23A  C23  C22   109.69  3.000
 732  H23   C23  C22   109.43  3.000
 732  C24   C23  C22   111.14  3.000
 732  H24A  C24  H24   106.56  3.000
 732  H24A  C24  C25   109.12  3.000
 732  H24   C24  C25   110.36  3.000
 732  H24A  C24  C23   109.15  3.000
 732  H24   C24  C23   110.43  3.000
 732  C25   C24  C23   111.11  3.000
 732  H25A  C25  H25   106.50  3.000
 732  H25A  C25  C26   109.70  3.000
 732  H25   C25  C26   109.08  3.000
 732  H25A  C25  C24   110.41  3.000
 732  H25   C25  C24   109.55  3.000
 732  C26   C25  C24   111.48  3.000
 732  H26A  C26  H26   106.32  3.000
 732  H26A  C26  C25   109.66  3.000
 732  H26   C26  C25   108.41  3.000
 732  H26A  C26  C17   110.83  3.000
 732  H26   C26  C17   110.62  3.000
 732  C25   C26  C17   110.87  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
 732  CONST_01  C9    C7   C2   C1   180.00   0.0  0
 732  CONST_02  O12   C7   C2   C1     0.00   0.0  0
 732  CONST_03  C4    C3   C2   C1     0.00   0.0  0
 732  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 732  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 732  CONST_06  C10   C9   C7   C2   180.00   0.0  0
 732  CONST_07  C11   O12  C7   C2   180.00   0.0  0
 732  CONST_08  C5    C4   C3   C2     0.00   0.0  0
 732  CONST_09  C6    C1   C2   C3     0.00   0.0  0
 732  CONST_10  C9    C7   C2   C3     0.00   0.0  0
 732  CONST_11  O12   C7   C2   C3   180.00   0.0  0
 732  CONST_12  C6    C5   C4   C3     0.00   0.0  0
 732  CONST_13  C7    C2   C3   C4   180.00   0.0  0
 732  CONST_14  C7    C2   C1   C6   180.00   0.0  0
 732  CONST_15  C11   C10  C9   C7     0.00   0.0  0
 732  CONST_16  C10   C11  O12  C7     0.00   0.0  0
 732  CONST_17  C11   O12  C7   C9     0.00   0.0  0
 732  CONST_18  O12   C11  C10  C9     0.00   0.0  0
 732  CONST_19  O12   C7   C9   C10    0.00   0.0  0
 732  CONST_20  CL8   C5   C6   C1   180.00   0.0  0
 732  CONST_21  CL8   C5   C4   C3   180.00   0.0  0
 732  CONST_22  C13   C11  O12  C7   180.00   0.0  0
 732  CONST_23  C13   C11  C10  C9   180.00   0.0  0
 732  CONST_24  H3    C3   C2   C1   180.00   0.0  0
 732  CONST_25  H6    C6   C1   C2   180.00   0.0  0
 732  CONST_26  H9    C9   C7   C2     0.00   0.0  0
 732  CONST_27  H4    C4   C3   C2   180.00   0.0  0
 732  CONST_28  H1    C1   C2   C3   180.00   0.0  0
 732  CONST_29  H10   C10  C9   C7   180.00   0.0  0
 732  CONST_30  C16   N15  C13  C11  180.00   0.0  0
 732  CONST_31  HN15  N15  C13  C11    0.00   0.0  0
 732  CONST_32  C16   N15  C13  O14    0.00   0.0  0
 732  CONST_33  C21   N20  C18  C16  180.00   0.0  0
 732  CONST_34  C21   N20  C18  O19    0.00   0.0  0
 732  CONST_35  H221  N20  C18  C16    0.00   0.0  0
 732  Var_01    C24   C25  C26  C17   55.89  30.0  1
 732  Var_02    C24   C23  C22  C17  -55.64  30.0  1
 732  Var_03    C25   C24  C23  C22   55.41  30.0  1
 732  Var_04    C26   C25  C24  C23  -55.76  30.0  1
 732  Var_05    O14   C13  C11  C10    0.13  30.0  2
 732  Var_06    H21   C21  N20  C18  -64.08  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 732  chir_01  C16  N15  C17  C18  negativ
 732  chir_02  C17  C22  C26  C16  negativ

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
 732  plan-1  C2    0.020
 732  plan-1  C7    0.020
 732  plan-1  C9    0.020
 732  plan-1  C10   0.020
 732  plan-1  C11   0.020
 732  plan-1  O12   0.020
 732  plan-1  C13   0.020
 732  plan-1  H9    0.020
 732  plan-1  H10   0.020
 732  plan-2  C1    0.020
 732  plan-2  C2    0.020
 732  plan-2  C3    0.020
 732  plan-2  C4    0.020
 732  plan-2  C5    0.020
 732  plan-2  C6    0.020
 732  plan-2  C7    0.020
 732  plan-2  CL8   0.020
 732  plan-2  H1    0.020
 732  plan-2  H3    0.020
 732  plan-2  H4    0.020
 732  plan-2  H6    0.020
 732  plan-3  C11   0.020
 732  plan-3  C13   0.020
 732  plan-3  O14   0.020
 732  plan-3  N15   0.020
 732  plan-3  C16   0.020
 732  plan-3  HN15  0.020
 732  plan-4  C16   0.020
 732  plan-4  C18   0.020
 732  plan-4  O19   0.020
 732  plan-4  N20   0.020
 732  plan-4  C21   0.020
 732  plan-4  H221  0.020

