# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:21:01 2021
#   Inital geometry file: a 145 line input string
#   Ligand name: (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
#
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
 MU8  MU8  (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide  ligand  57  33  .  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_MU8
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
 MU8  C1   C   CR15  0  -0.396   6.7365  34.9054   9.0805
 MU8  C2   C   CH2   0  -0.239   7.1694  34.5507   7.6569
 MU8  C11  C   CR16  0  -0.325   7.9523  37.1083   9.3189
 MU8  C12  C   C     0   0.552   3.7910  35.2719   6.8641
 MU8  C15  C   CR6   0   0.386   1.3529  35.7291   6.7024
 MU8  C16  C   CR16  0  -0.310   1.3462  36.5428   5.5683
 MU8  C17  C   CR16  0  -0.236  -1.0483  36.8562   5.7894
 MU8  C18  C   CR6   0  -0.023  -1.0211  36.0424   6.9107
 MU8  C19  C   CR16  0  -0.249   0.1491  37.0930   5.1328
 MU8  C20  C   CR16  0  -0.315   0.1531  35.4802   7.3736
 MU8  C23  C   CR6   0  -0.045   6.9872  32.7415   5.3162
 MU8  C24  C   CR16  0  -0.384   7.1263  31.3722   5.0789
 MU8  C25  C   CR16  0  -0.302   9.0009  33.2135   4.0673
 MU8  C26  C   CR16  0  -0.281   7.9098  33.6548   4.8129
 MU8  C28  C   CR56  0  -0.000   9.1613  31.8602   3.8565
 MU8  C29  C   CR56  0   0.434   8.2315  30.9598   4.3607
 MU8  C31  C   CH2   0  -0.178   9.8768  29.6673   3.5598
 MU8  C32  C   CR15  0  -0.208  10.1710  31.0857   3.0542
 MU8  C4   C   CR15  0  -0.199   4.7582  34.5322   7.7779
 MU8  C5   C   CH2   0  -0.451   5.3305  35.4634   8.8524
 MU8  N13  N   NH1   0  -0.750   2.4939  35.1219   7.2294
 MU8  N3   N   NR5   0  -0.480   5.9297  34.0869   7.0487
 MU8  N33  N   NH2   0  -0.792   9.8597  31.2056   1.6348
 MU8  O14  O   O     0  -0.451   4.1811  35.9659   5.9479
 MU8  O27  O   O     0  -0.489   4.6667  32.7447   5.7775
 MU8  O30  O   O     0  -0.487   8.5329  29.6795   4.0750
 MU8  C10  C   CR16  0  -0.237   9.1835  36.2512  11.6493
 MU8  C6   C   CR6   0   0.198   7.6804  35.8278   9.8006
 MU8  C7   C   CR16  0  -0.331   8.3070  35.4125  10.9719
 MU8  C8   C   CR16  0  -0.272   9.4465  37.5227  11.1606
 MU8  C9   C   CR16  0  -0.237   8.8267  37.9489   9.9918
 MU8  CL   CL  CL    0  -0.125  -2.4947  35.7189   7.7648
 MU8  H1   H   HCR5  0   0.278   6.6543  33.9770   9.6533
 MU8  H2   H   HCH2  0   0.275   7.9391  33.7814   7.6355
 MU8  H3   H   HCH2  0   0.247   7.5557  35.4348   7.1421
 MU8  H4   H   HCR6  0   0.249   7.4775  37.4596   8.4102
 MU8  H5   H   HCR6  0   0.286   2.2533  36.7471   5.0252
 MU8  H6   H   HCR6  0   0.280  -1.9731  37.2921   5.4386
 MU8  H7   H   HCR6  0   0.271   0.1530  37.7230   4.2532
 MU8  H8   H   HCR6  0   0.293   0.1414  34.8504   8.2542
 MU8  H9   H   HCR6  0   0.268   6.4038  30.6622   5.4600
 MU8  H10  H   HCR6  0   0.263   9.7085  33.9279   3.6652
 MU8  H11  H   HCR6  0   0.262   7.7765  34.7153   4.9798
 MU8  H12  H   HCH2  0   0.247   9.9417  28.9124   2.7773
 MU8  H13  H   HCH2  0   0.240  10.5562  29.3977   4.3723
 MU8  H14  H   HCR5  0   0.254  11.1998  31.3691   3.3051
 MU8  H15  H   HCR5  0   0.293   4.2606  33.6761   8.2462
 MU8  H16  H   HCH2  0   0.260   5.3906  36.4888   8.4797
 MU8  H17  H   HCH2  0   0.280   4.7197  35.4685   9.7534
 MU8  H18  H   HNH1  0   0.422   2.3252  34.5011   8.0076
 MU8  H19  H   HNH2  0   0.352   9.9488  32.1751   1.3541
 MU8  H20  H   HNH2  0   0.353  10.5609  30.7048   1.1011
 MU8  H22  H   HCR6  0   0.256   9.6596  35.9089  12.5591
 MU8  H23  H   HCR6  0   0.252   8.1083  34.4200  11.3594
 MU8  H24  H   HCR6  0   0.256  10.1301  38.1780  11.6843
 MU8  H25  H   HCR6  0   0.256   9.0245  38.9399   9.6039
 MU8  C22  C   C     0   0.528   5.7730  33.1894   6.0602

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
 MU8  N33  C32  single    1.458  0.020  1.458
 MU8  C32  C31  single    1.534  0.020  1.534
 MU8  C32  C28  single    1.504  0.020  1.504
 MU8  C31  O30  single    1.439  0.020  1.439
 MU8  C28  C25  aromatic  1.379  0.020  1.379
 MU8  C28  C29  aromatic  1.389  0.020  1.389
 MU8  C25  C26  aromatic  1.393  0.020  1.393
 MU8  O30  C29  single    1.346  0.020  1.346
 MU8  C29  C24  aromatic  1.381  0.020  1.381
 MU8  C26  C23  aromatic  1.392  0.020  1.392
 MU8  C19  C17  aromatic  1.386  0.020  1.386
 MU8  C19  C16  aromatic  1.388  0.020  1.388
 MU8  C17  C18  aromatic  1.386  0.020  1.386
 MU8  C24  C23  aromatic  1.397  0.020  1.397
 MU8  C23  C22  single    1.493  0.020  1.493
 MU8  C16  C15  aromatic  1.396  0.020  1.396
 MU8  C18  CL   single    1.734  0.020  1.734
 MU8  C18  C20  aromatic  1.382  0.020  1.382
 MU8  O27  C22  double    1.225  0.020  1.225
 MU8  O14  C12  double    1.214  0.020  1.214
 MU8  C22  N3   single    1.344  0.020  1.344
 MU8  C15  C20  aromatic  1.397  0.020  1.397
 MU8  C15  N13  single    1.396  0.020  1.396
 MU8  C12  N13  single    1.356  0.020  1.356
 MU8  C12  C4   single    1.522  0.020  1.522
 MU8  N3   C2   single    1.457  0.020  1.457
 MU8  N3   C4   single    1.450  0.020  1.450
 MU8  C2   C1   single    1.530  0.020  1.530
 MU8  C4   C5   single    1.533  0.020  1.533
 MU8  C5   C1   single    1.530  0.020  1.530
 MU8  C1   C6   single    1.503  0.020  1.503
 MU8  C11  C6   aromatic  1.395  0.020  1.395
 MU8  C11  C9   aromatic  1.387  0.020  1.387
 MU8  C6   C7   aromatic  1.392  0.020  1.392
 MU8  C9   C8   aromatic  1.390  0.020  1.390
 MU8  C7   C10  aromatic  1.389  0.020  1.389
 MU8  C8   C10  aromatic  1.387  0.020  1.387
 MU8  C1   H1   single    0.970  0.020  1.090
 MU8  C2   H2   single    0.970  0.020  1.090
 MU8  C2   H3   single    0.970  0.020  1.090
 MU8  C11  H4   single    0.930  0.020  1.080
 MU8  C16  H5   single    0.930  0.020  1.080
 MU8  C17  H6   single    0.930  0.020  1.080
 MU8  C19  H7   single    0.930  0.020  1.080
 MU8  C20  H8   single    0.930  0.020  1.080
 MU8  C24  H9   single    0.930  0.020  1.080
 MU8  C25  H10  single    0.930  0.020  1.080
 MU8  C26  H11  single    0.930  0.020  1.080
 MU8  C31  H12  single    0.970  0.020  1.090
 MU8  C31  H13  single    0.970  0.020  1.090
 MU8  C32  H14  single    0.970  0.020  1.090
 MU8  C4   H15  single    0.970  0.020  1.090
 MU8  C5   H16  single    0.970  0.020  1.090
 MU8  C5   H17  single    0.970  0.020  1.090
 MU8  N13  H18  single    0.860  0.020  1.020
 MU8  N33  H19  single    0.890  0.020  1.040
 MU8  N33  H20  single    0.890  0.020  1.040
 MU8  C10  H22  single    0.930  0.020  1.080
 MU8  C7   H23  single    0.930  0.020  1.080
 MU8  C8   H24  single    0.930  0.020  1.080
 MU8  C9   H25  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
 MU8  H1   C1   C6   108.49  3.000
 MU8  H1   C1   C5   108.58  3.000
 MU8  C6   C1   C5   115.13  3.000
 MU8  H1   C1   C2   108.16  3.000
 MU8  C6   C1   C2   114.22  3.000
 MU8  C5   C1   C2   101.88  3.000
 MU8  H3   C2   H2   108.20  3.000
 MU8  H3   C2   N3   111.19  3.000
 MU8  H2   C2   N3   111.62  3.000
 MU8  H3   C2   C1   110.53  3.000
 MU8  H2   C2   C1   112.48  3.000
 MU8  N3   C2   C1   102.80  3.000
 MU8  H4   C11  C9   119.11  3.000
 MU8  H4   C11  C6   120.11  3.000
 MU8  C9   C11  C6   120.78  3.000
 MU8  O14  C12  N13  125.04  3.000
 MU8  N13  C12  C4   113.09  3.000
 MU8  O14  C12  C4   121.79  3.000
 MU8  N13  C15  C20  116.30  3.000
 MU8  N13  C15  C16  124.35  3.000
 MU8  C20  C15  C16  119.35  3.000
 MU8  H5   C16  C19  119.55  3.000
 MU8  H5   C16  C15  121.09  3.000
 MU8  C19  C16  C15  119.36  3.000
 MU8  H6   C17  C19  121.10  3.000
 MU8  H6   C17  C18  121.08  3.000
 MU8  C19  C17  C18  117.82  3.000
 MU8  CL   C18  C20  118.78  3.000
 MU8  C20  C18  C17  121.78  3.000
 MU8  CL   C18  C17  119.44  3.000
 MU8  H7   C19  C17  119.19  3.000
 MU8  H7   C19  C16  118.88  3.000
 MU8  C17  C19  C16  121.93  3.000
 MU8  H8   C20  C18  120.00  3.000
 MU8  H8   C20  C15  120.24  3.000
 MU8  C18  C20  C15  119.76  3.000
 MU8  C26  C23  C24  121.04  3.000
 MU8  C24  C23  C22  117.38  3.000
 MU8  C26  C23  C22  121.49  3.000
 MU8  H9   C24  C29  121.43  3.000
 MU8  H9   C24  C23  121.12  3.000
 MU8  C29  C24  C23  117.44  3.000
 MU8  H10  C25  C28  120.97  3.000
 MU8  H10  C25  C26  120.10  3.000
 MU8  C28  C25  C26  118.93  3.000
 MU8  H11  C26  C25  119.31  3.000
 MU8  H11  C26  C23  120.37  3.000
 MU8  C25  C26  C23  120.31  3.000
 MU8  C32  C28  C29  108.01  3.000
 MU8  C29  C28  C25  120.18  3.000
 MU8  C32  C28  C25  131.68  3.000
 MU8  O30  C29  C28  112.93  3.000
 MU8  O30  C29  C24  125.01  3.000
 MU8  C28  C29  C24  122.07  3.000
 MU8  H13  C31  H12  109.03  3.000
 MU8  H13  C31  O30  108.45  3.000
 MU8  H12  C31  O30  108.58  3.000
 MU8  H13  C31  C32  110.72  3.000
 MU8  H12  C31  C32  113.11  3.000
 MU8  O30  C31  C32  106.80  3.000
 MU8  H14  C32  N33  113.70  3.000
 MU8  H14  C32  C31  110.09  3.000
 MU8  N33  C32  C31  110.85  3.000
 MU8  H14  C32  C28  112.01  3.000
 MU8  C31  C32  C28   99.88  3.000
 MU8  N33  C32  C28  109.48  3.000
 MU8  H15  C4   N3   109.99  3.000
 MU8  H15  C4   C5   110.17  3.000
 MU8  N3   C4   C5   103.73  3.000
 MU8  H15  C4   C12  110.36  3.000
 MU8  C5   C4   C12  111.27  3.000
 MU8  N3   C4   C12  111.14  3.000
 MU8  H17  C5   H16  107.98  3.000
 MU8  H17  C5   C4   111.94  3.000
 MU8  H16  C5   C4   110.58  3.000
 MU8  H17  C5   C1   113.20  3.000
 MU8  H16  C5   C1   110.03  3.000
 MU8  C4   C5   C1   103.07  3.000
 MU8  H18  N13  C15  114.95  3.000
 MU8  H18  N13  C12  115.82  3.000
 MU8  C15  N13  C12  129.21  3.000
 MU8  C4   N3   C22  118.73  3.000
 MU8  C4   N3   C2   112.33  3.000
 MU8  C22  N3   C2   128.23  3.000
 MU8  H20  N33  H19  105.43  3.000
 MU8  H20  N33  C32  108.92  3.000
 MU8  H19  N33  C32  109.25  3.000
 MU8  C31  O30  C29  107.05  3.000
 MU8  H22  C10  C8   120.17  3.000
 MU8  H22  C10  C7   119.76  3.000
 MU8  C8   C10  C7   120.07  3.000
 MU8  C7   C6   C11  118.47  3.000
 MU8  C7   C6   C1   120.18  3.000
 MU8  C11  C6   C1   121.35  3.000
 MU8  H23  C7   C6   119.45  3.000
 MU8  H23  C7   C10  119.61  3.000
 MU8  C6   C7   C10  120.95  3.000
 MU8  H24  C8   C9   120.20  3.000
 MU8  H24  C8   C10  120.28  3.000
 MU8  C9   C8   C10  119.52  3.000
 MU8  H25  C9   C8   120.03  3.000
 MU8  H25  C9   C11  119.75  3.000
 MU8  C8   C9   C11  120.21  3.000
 MU8  O27  C22  N3   121.14  3.000
 MU8  N3   C22  C23  118.16  3.000
 MU8  O27  C22  C23  120.69  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
 MU8  CONST_01  C10  C7   C6   C11    0.00   0.0  0
 MU8  CONST_02  C10  C8   C9   C11    0.00   0.0  0
 MU8  CONST_03  C17  C19  C16  C15    0.00   0.0  0
 MU8  CONST_04  C17  C18  C20  C15    0.00   0.0  0
 MU8  CONST_05  C18  C17  C19  C16    0.00   0.0  0
 MU8  CONST_06  C18  C20  C15  C16    0.00   0.0  0
 MU8  CONST_07  C20  C18  C17  C19    0.00   0.0  0
 MU8  CONST_08  C20  C15  C16  C19    0.00   0.0  0
 MU8  CONST_09  C28  C25  C26  C23    0.00   0.0  0
 MU8  CONST_10  C28  C29  C24  C23    0.00   0.0  0
 MU8  CONST_11  C25  C28  C29  C24    0.00   0.0  0
 MU8  CONST_12  C25  C26  C23  C24    0.00   0.0  0
 MU8  CONST_13  C29  C28  C25  C26    0.00   0.0  0
 MU8  CONST_14  C29  C24  C23  C26    0.00   0.0  0
 MU8  CONST_15  C8   C9   C11  C6     0.00   0.0  0
 MU8  CONST_16  C8   C10  C7   C6     0.00   0.0  0
 MU8  CONST_17  C9   C11  C6   C7     0.00   0.0  0
 MU8  CONST_18  C9   C8   C10  C7     0.00   0.0  0
 MU8  CONST_19  C9   C11  C6   C1   180.00   0.0  0
 MU8  CONST_20  C10  C7   C6   C1   180.00   0.0  0
 MU8  CONST_21  CL   C18  C20  C15  180.00   0.0  0
 MU8  CONST_22  N13  C15  C20  C18  180.00   0.0  0
 MU8  CONST_23  CL   C18  C17  C19  180.00   0.0  0
 MU8  CONST_24  N13  C15  C16  C19  180.00   0.0  0
 MU8  CONST_25  C25  C26  C23  C22  180.00   0.0  0
 MU8  CONST_26  C29  C24  C23  C22  180.00   0.0  0
 MU8  CONST_27  C23  C22  N3   C2     0.00   0.0  0
 MU8  CONST_28  C4   N3   C22  C23  180.00   0.0  0
 MU8  CONST_29  H4   C11  C6   C1     0.00   0.0  0
 MU8  CONST_30  H23  C7   C6   C1     0.00   0.0  0
 MU8  CONST_31  H24  C8   C9   C11  180.00   0.0  0
 MU8  CONST_32  H7   C19  C16  C15  180.00   0.0  0
 MU8  CONST_33  H6   C17  C19  C16  180.00   0.0  0
 MU8  CONST_34  H8   C20  C15  C16  180.00   0.0  0
 MU8  CONST_35  H5   C16  C19  C17  180.00   0.0  0
 MU8  CONST_36  H10  C25  C26  C23  180.00   0.0  0
 MU8  CONST_37  H11  C26  C23  C24  180.00   0.0  0
 MU8  CONST_38  H9   C24  C23  C26  180.00   0.0  0
 MU8  CONST_39  H25  C9   C8   C10  180.00   0.0  0
 MU8  CONST_40  H22  C10  C7   C6   180.00   0.0  0
 MU8  CONST_41  O27  C22  N3   C2   180.00   0.0  0
 MU8  CONST_42  C4   C12  N13  C15  180.00   0.0  0
 MU8  CONST_43  O27  C22  N3   C4     0.00   0.0  0
 MU8  CONST_44  C16  C15  N13  C12    0.00   0.0  0
 MU8  CONST_45  C20  C15  N13  C12  180.00   0.0  0
 MU8  CONST_46  H18  N13  C15  C16  180.00   0.0  0
 MU8  CONST_47  O14  C12  N13  C15    0.00   0.0  0
 MU8  Var_01    C4   N3   C2   C1    19.17  30.0  1
 MU8  Var_02    C32  C31  O30  C29  -21.56  30.0  1
 MU8  Var_03    N3   C22  C23  C24  134.72  30.0  2

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
 MU8  chir_01  C1   C2   C5   C6   positiv
 MU8  chir_02  C32  N33  C31  C28  positiv
 MU8  chir_03  C4   C12  N3   C5   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
 MU8  plan-1  C1   0.020
 MU8  plan-1  C11  0.020
 MU8  plan-1  C10  0.020
 MU8  plan-1  C6   0.020
 MU8  plan-1  C7   0.020
 MU8  plan-1  C8   0.020
 MU8  plan-1  C9   0.020
 MU8  plan-1  H4   0.020
 MU8  plan-1  H22  0.020
 MU8  plan-1  H23  0.020
 MU8  plan-1  H24  0.020
 MU8  plan-1  H25  0.020
 MU8  plan-2  C23  0.020
 MU8  plan-2  C24  0.020
 MU8  plan-2  C25  0.020
 MU8  plan-2  C26  0.020
 MU8  plan-2  C28  0.020
 MU8  plan-2  C29  0.020
 MU8  plan-2  C32  0.020
 MU8  plan-2  O30  0.020
 MU8  plan-2  H9   0.020
 MU8  plan-2  H10  0.020
 MU8  plan-2  H11  0.020
 MU8  plan-2  C22  0.020
 MU8  plan-3  C15  0.020
 MU8  plan-3  C16  0.020
 MU8  plan-3  C17  0.020
 MU8  plan-3  C18  0.020
 MU8  plan-3  C19  0.020
 MU8  plan-3  C20  0.020
 MU8  plan-3  N13  0.020
 MU8  plan-3  CL   0.020
 MU8  plan-3  H5   0.020
 MU8  plan-3  H6   0.020
 MU8  plan-3  H7   0.020
 MU8  plan-3  H8   0.020
 MU8  plan-4  C12  0.020
 MU8  plan-4  C15  0.020
 MU8  plan-4  C4   0.020
 MU8  plan-4  N13  0.020
 MU8  plan-4  O14  0.020
 MU8  plan-4  H18  0.020
 MU8  plan-5  C2   0.020
 MU8  plan-5  C23  0.020
 MU8  plan-5  C4   0.020
 MU8  plan-5  N3   0.020
 MU8  plan-5  O27  0.020
 MU8  plan-5  C22  0.020

