# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:05:48 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
#
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
 J24  J24  'ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate'  ligand  51  28  .  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_J24
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
 J24  O1   O  O     0  -0.450  -0.8581  -2.0522  -0.5921
 J24  C2   C  C     0   0.486  -0.5537  -1.2533   0.2596
 J24  O3   O  O2    0  -0.454  -0.2584  -1.5861   1.5088
 J24  C4   C  CH2   0  -0.197  -0.2484  -2.9817   1.8407
 J24  C5   C  CH3   0  -0.692   0.2115  -3.1151   3.2715
 J24  C6   C  CR5   0  -0.196  -0.5970   0.2112   0.1040
 J24  C7   C  CR56  0   0.172   0.3113   1.2017   0.6326
 J24  C8   C  CR6   0  -0.107   1.6135   1.1816   1.1550
 J24  C9   C  CR6   0   0.319   2.1488   2.4096   1.5417
 J24  O10  O  OH1   0  -0.633   3.3901   2.4154   2.0800
 J24  C11  C  CR16  0  -0.404   1.4458   3.6133   1.3728
 J24  C12  C  CR16  0  -0.344   0.1892   3.6389   0.8008
 J24  C13  C  CR56  0   0.319  -0.3431   2.4168   0.4441
 J24  O14  O  O     0  -0.455  -1.5420   2.2216  -0.1542
 J24  C15  C  CR5   0   0.406  -1.6819   0.8948  -0.3649
 J24  C16  C  CR6   0  -0.023  -2.9545   0.4946  -0.9612
 J24  C17  C  CR16  0  -0.287  -4.1386   1.0854  -0.5105
 J24  C18  C  CR16  0  -0.244  -5.3536   0.7357  -1.0767
 J24  C19  C  CR16  0  -0.252  -5.4023  -0.1974  -2.1053
 J24  C20  C  CR16  0  -0.244  -4.2282  -0.7768  -2.5660
 J24  C21  C  CR16  0  -0.273  -3.0088  -0.4339  -2.0006
 J24  C22  C  CH2   0  -0.335   2.4255  -0.0813   1.2251
 J24  N23  N  NT    0  -0.429   2.2611  -0.8908   0.0327
 J24  C24  C  CH2   0  -0.310   2.9497  -2.1614   0.1690
 J24  C25  C  CH2   0  -0.187   2.7255  -3.0191  -1.0617
 J24  O26  O  O2    0  -0.487   3.1360  -2.3579  -2.2383
 J24  C27  C  CH2   0  -0.185   2.4783  -1.1170  -2.3737
 J24  C28  C  CH2   0  -0.297   2.7159  -0.2220  -1.1735
 J24  H1   H  HCH2  0   0.244  -1.2525  -3.3920   1.7138
 J24  H2   H  HCH2  0   0.233   0.4175  -3.5217   1.1652
 J24  H3   H  HCH3  0   0.241   0.2122  -4.1687   3.5492
 J24  H4   H  HCH3  0   0.234   1.2247  -2.7349   3.4075
 J24  H5   H  HCH3  0   0.238  -0.4507  -2.5888   3.9588
 J24  H6   H  HOH1  0   0.476   3.6831   3.3198   2.2355
 J24  H7   H  HCR6  0   0.276   1.9067   4.5458   1.6765
 J24  H8   H  HCR6  0   0.277  -0.3394   4.5687   0.6411
 J24  H9   H  HCR6  0   0.261  -4.1152   1.8086   0.2942
 J24  H10  H  HCR6  0   0.263  -6.2647   1.1934  -0.7143
 J24  H11  H  HCR6  0   0.263  -6.3520  -0.4650  -2.5499
 J24  H12  H  HCR6  0   0.262  -4.2572  -1.4931  -3.3762
 J24  H13  H  HCR6  0   0.260  -2.0983  -0.8738  -2.3787
 J24  H14  H  HCH2  0   0.229   3.4832   0.1614   1.3975
 J24  H15  H  HCH2  0   0.256   2.1076  -0.6780   2.0849
 J24  H17  H  HCH2  0   0.207   4.0328  -2.0185   0.3286
 J24  H18  H  HCH2  0   0.239   2.5702  -2.6924   1.0456
 J24  H19  H  HCH2  0   0.234   3.3083  -3.9386  -0.9848
 J24  H20  H  HCH2  0   0.204   1.6641  -3.2943  -1.1258
 J24  H21  H  HCH2  0   0.234   2.8638  -0.6416  -3.2768
 J24  H22  H  HCH2  0   0.203   1.3972  -1.2655  -2.5027
 J24  H23  H  HCH2  0   0.247   2.1613   0.7064  -1.3215
 J24  H24  H  HCH2  0   0.201   3.7852   0.0450  -1.1112

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
 J24  C5   C4   single    1.509  0.020  1.509
 J24  C4   O3   single    1.435  0.020  1.435
 J24  O3   C2   single    1.326  0.020  1.326
 J24  C2   O1   double    1.207  0.020  1.207
 J24  C2   C6   single    1.473  0.020  1.473
 J24  C20  C19  aromatic  1.388  0.020  1.388
 J24  C20  C21  aromatic  1.387  0.020  1.387
 J24  C19  C18  aromatic  1.390  0.020  1.390
 J24  C22  C8   single    1.503  0.020  1.503
 J24  C22  N23  single    1.451  0.020  1.451
 J24  C21  C16  aromatic  1.395  0.020  1.395
 J24  C6   C15  aromatic  1.365  0.020  1.365
 J24  C6   C7   aromatic  1.444  0.020  1.444
 J24  C18  C17  aromatic  1.385  0.020  1.385
 J24  C16  C17  aromatic  1.398  0.020  1.398
 J24  C16  C15  single    1.461  0.020  1.461
 J24  C28  C27  single    1.516  0.020  1.516
 J24  C28  N23  single    1.452  0.020  1.452
 J24  C15  O14  aromatic  1.351  0.020  1.351
 J24  C8   C7   aromatic  1.403  0.020  1.403
 J24  C8   C9   aromatic  1.394  0.020  1.394
 J24  C7   C13  aromatic  1.393  0.020  1.393
 J24  C27  O26  single    1.411  0.020  1.411
 J24  N23  C24  single    1.452  0.020  1.452
 J24  O14  C13  aromatic  1.354  0.020  1.354
 J24  C9   O10  single    1.353  0.020  1.353
 J24  C9   C11  aromatic  1.404  0.020  1.404
 J24  C13  C12  aromatic  1.380  0.020  1.380
 J24  C11  C12  aromatic  1.381  0.020  1.381
 J24  C24  C25  single    1.517  0.020  1.517
 J24  O26  C25  single    1.411  0.020  1.411
 J24  C4   H1   single    0.970  0.020  1.090
 J24  C4   H2   single    0.970  0.020  1.090
 J24  C5   H3   single    0.970  0.020  1.090
 J24  C5   H4   single    0.970  0.020  1.090
 J24  C5   H5   single    0.970  0.020  1.090
 J24  O10  H6   single    0.850  0.020  0.980
 J24  C11  H7   single    0.930  0.020  1.080
 J24  C12  H8   single    0.930  0.020  1.080
 J24  C17  H9   single    0.930  0.020  1.080
 J24  C18  H10  single    0.930  0.020  1.080
 J24  C19  H11  single    0.930  0.020  1.080
 J24  C20  H12  single    0.930  0.020  1.080
 J24  C21  H13  single    0.930  0.020  1.080
 J24  C22  H14  single    0.970  0.020  1.090
 J24  C22  H15  single    0.970  0.020  1.090
 J24  C24  H17  single    0.970  0.020  1.090
 J24  C24  H18  single    0.970  0.020  1.090
 J24  C25  H19  single    0.970  0.020  1.090
 J24  C25  H20  single    0.970  0.020  1.090
 J24  C27  H21  single    0.970  0.020  1.090
 J24  C27  H22  single    0.970  0.020  1.090
 J24  C28  H23  single    0.970  0.020  1.090
 J24  C28  H24  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
 J24  C6   C2   O3   110.82  3.000
 J24  C6   C2   O1   125.18  3.000
 J24  O3   C2   O1   123.70  3.000
 J24  C4   O3   C2   117.62  3.000
 J24  H2   C4   H1   107.65  3.000
 J24  H2   C4   C5   110.93  3.000
 J24  H1   C4   C5   110.93  3.000
 J24  H2   C4   O3   110.02  3.000
 J24  H1   C4   O3   109.40  3.000
 J24  C5   C4   O3   107.91  3.000
 J24  H5   C5   H4   108.51  3.000
 J24  H5   C5   H3   107.85  3.000
 J24  H4   C5   H3   107.74  3.000
 J24  H5   C5   C4   111.73  3.000
 J24  H4   C5   C4   111.75  3.000
 J24  H3   C5   C4   109.10  3.000
 J24  C15  C6   C7   106.38  3.000
 J24  C7   C6   C2   128.66  3.000
 J24  C15  C6   C2   123.87  3.000
 J24  C13  C7   C8   119.92  3.000
 J24  C13  C7   C6   104.68  3.000
 J24  C8   C7   C6   135.24  3.000
 J24  C22  C8   C9   121.31  3.000
 J24  C9   C8   C7   116.55  3.000
 J24  C22  C8   C7   122.06  3.000
 J24  C11  C9   O10  120.23  3.000
 J24  C11  C9   C8   121.97  3.000
 J24  O10  C9   C8   117.80  3.000
 J24  H6   O10  C9   110.33  3.000
 J24  H7   C11  C12  119.15  3.000
 J24  H7   C11  C9   119.41  3.000
 J24  C12  C11  C9   121.42  3.000
 J24  H8   C12  C13  122.33  3.000
 J24  H8   C12  C11  121.46  3.000
 J24  C13  C12  C11  116.21  3.000
 J24  O14  C13  C12  125.69  3.000
 J24  C12  C13  C7   123.81  3.000
 J24  O14  C13  C7   110.49  3.000
 J24  C15  O14  C13  107.59  3.000
 J24  C16  C15  O14  115.01  3.000
 J24  O14  C15  C6   110.85  3.000
 J24  C16  C15  C6   134.03  3.000
 J24  C21  C16  C17  119.25  3.000
 J24  C17  C16  C15  119.36  3.000
 J24  C21  C16  C15  121.36  3.000
 J24  H9   C17  C18  119.44  3.000
 J24  H9   C17  C16  120.25  3.000
 J24  C18  C17  C16  120.29  3.000
 J24  H10  C18  C19  120.16  3.000
 J24  H10  C18  C17  119.65  3.000
 J24  C19  C18  C17  120.18  3.000
 J24  H11  C19  C20  120.18  3.000
 J24  H11  C19  C18  120.06  3.000
 J24  C20  C19  C18  119.76  3.000
 J24  H12  C20  C21  119.50  3.000
 J24  H12  C20  C19  120.16  3.000
 J24  C21  C20  C19  120.34  3.000
 J24  H13  C21  C20  119.86  3.000
 J24  H13  C21  C16  119.96  3.000
 J24  C20  C21  C16  120.17  3.000
 J24  H15  C22  H14  106.08  3.000
 J24  H15  C22  N23  107.99  3.000
 J24  H14  C22  N23  111.18  3.000
 J24  H15  C22  C8   109.75  3.000
 J24  H14  C22  C8   109.98  3.000
 J24  N23  C22  C8   111.67  3.000
 J24  C28  N23  C24  109.42  3.000
 J24  C24  N23  C22  110.94  3.000
 J24  C28  N23  C22  112.97  3.000
 J24  H18  C24  H17  106.71  3.000
 J24  H18  C24  C25  108.95  3.000
 J24  H17  C24  C25  109.60  3.000
 J24  H18  C24  N23  109.63  3.000
 J24  H17  C24  N23  111.45  3.000
 J24  C25  C24  N23  110.41  3.000
 J24  H20  C25  H19  108.01  3.000
 J24  H20  C25  O26  110.48  3.000
 J24  H19  C25  O26  107.36  3.000
 J24  H20  C25  C24  109.38  3.000
 J24  H19  C25  C24  109.90  3.000
 J24  O26  C25  C24  111.63  3.000
 J24  C27  O26  C25  110.89  3.000
 J24  H22  C27  H21  108.02  3.000
 J24  H22  C27  C28  109.08  3.000
 J24  H21  C27  C28  110.05  3.000
 J24  H22  C27  O26  110.54  3.000
 J24  H21  C27  O26  107.34  3.000
 J24  C28  C27  O26  111.73  3.000
 J24  H24  C28  H23  107.10  3.000
 J24  H24  C28  C27  109.83  3.000
 J24  H23  C28  C27  108.37  3.000
 J24  H24  C28  N23  111.58  3.000
 J24  H23  C28  N23  110.20  3.000
 J24  C27  C28  N23  109.68  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
 J24  CONST_03  C13  O14  C15  C6     0.00   0.0  0
 J24  CONST_04  C9   C8   C7   C6   180.00   0.0  0
 J24  CONST_05  O14  C13  C7   C6     0.00   0.0  0
 J24  CONST_06  C12  C13  C7   C6   180.00   0.0  0
 J24  CONST_07  C16  C15  C6   C7   180.00   0.0  0
 J24  CONST_08  O14  C15  C6   C7     0.00   0.0  0
 J24  CONST_09  C11  C9   C8   C7     0.00   0.0  0
 J24  CONST_10  C15  O14  C13  C7     0.00   0.0  0
 J24  CONST_11  C11  C12  C13  C7     0.00   0.0  0
 J24  CONST_12  C15  C6   C7   C8   180.00   0.0  0
 J24  CONST_13  O14  C13  C7   C8   180.00   0.0  0
 J24  CONST_14  C12  C13  C7   C8     0.00   0.0  0
 J24  CONST_15  C12  C11  C9   C8     0.00   0.0  0
 J24  CONST_16  C13  C7   C8   C9     0.00   0.0  0
 J24  CONST_17  C13  C12  C11  C9     0.00   0.0  0
 J24  CONST_18  O14  C13  C12  C11  180.00   0.0  0
 J24  CONST_19  C15  O14  C13  C12  180.00   0.0  0
 J24  CONST_20  C15  C6   C7   C13    0.00   0.0  0
 J24  CONST_21  C16  C15  O14  C13  180.00   0.0  0
 J24  CONST_24  C20  C21  C16  C15  180.00   0.0  0
 J24  CONST_25  C18  C17  C16  C15  180.00   0.0  0
 J24  CONST_26  C19  C20  C21  C16    0.00   0.0  0
 J24  CONST_27  C19  C18  C17  C16    0.00   0.0  0
 J24  CONST_28  C20  C19  C18  C17    0.00   0.0  0
 J24  CONST_29  C20  C21  C16  C17    0.00   0.0  0
 J24  CONST_30  C21  C20  C19  C18    0.00   0.0  0
 J24  CONST_31  C21  C16  C17  C18    0.00   0.0  0
 J24  CONST_32  C16  C15  C6   C2     0.00   0.0  0
 J24  CONST_33  O14  C15  C6   C2   180.00   0.0  0
 J24  CONST_35  C13  C7   C6   C2   180.00   0.0  0
 J24  CONST_36  C22  C8   C7   C6     0.00   0.0  0
 J24  CONST_37  O10  C9   C8   C7   180.00   0.0  0
 J24  CONST_38  C12  C11  C9   O10  180.00   0.0  0
 J24  CONST_39  C22  C8   C9   C11  180.00   0.0  0
 J24  CONST_40  C22  C8   C7   C13  180.00   0.0  0
 J24  CONST_41  H8   C12  C13  C7   180.00   0.0  0
 J24  CONST_42  H7   C11  C9   C8   180.00   0.0  0
 J24  CONST_43  H13  C21  C16  C15    0.00   0.0  0
 J24  CONST_44  H9   C17  C16  C15    0.00   0.0  0
 J24  CONST_45  H12  C20  C21  C16  180.00   0.0  0
 J24  CONST_46  H10  C18  C17  C16  180.00   0.0  0
 J24  CONST_47  H11  C19  C18  C17  180.00   0.0  0
 J24  Var_01    O26  C27  C28  N23  -58.01  30.0  1
 J24  Var_02    O26  C25  C24  N23   56.64  30.0  1
 J24  Var_03    C27  C28  N23  C24   57.28  30.0  1
 J24  Var_04    C28  N23  C24  C25  -56.86  30.0  1
 J24  Var_05    C28  C27  O26  C25   57.20  30.0  1
 J24  Var_06    N23  C22  C8   C7    40.46  30.0  2
 J24  Var_07    C15  C6   C2   O1    50.42  30.0  2
 J24  Var_08    C6   C2   O3   C4   176.73  30.0  3
 J24  Var_09    C5   C4   O3   C2   175.79  30.0  1
 J24  Var_10    H3   C5   C4   O3   179.17  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
 J24  plan-1  C15  0.020
 J24  plan-1  C16  0.020
 J24  plan-1  C17  0.020
 J24  plan-1  C18  0.020
 J24  plan-1  C19  0.020
 J24  plan-1  C20  0.020
 J24  plan-1  C21  0.020
 J24  plan-1  H9   0.020
 J24  plan-1  H10  0.020
 J24  plan-1  H11  0.020
 J24  plan-1  H12  0.020
 J24  plan-1  H13  0.020
 J24  plan-2  O1   0.020
 J24  plan-2  C2   0.020
 J24  plan-2  O3   0.020
 J24  plan-2  C6   0.020
 J24  plan-3  C2   0.020
 J24  plan-3  C6   0.020
 J24  plan-3  C7   0.020
 J24  plan-3  C8   0.020
 J24  plan-3  C9   0.020
 J24  plan-3  O10  0.020
 J24  plan-3  C11  0.020
 J24  plan-3  C12  0.020
 J24  plan-3  C13  0.020
 J24  plan-3  O14  0.020
 J24  plan-3  C15  0.020
 J24  plan-3  C16  0.020
 J24  plan-3  C22  0.020
 J24  plan-3  H7   0.020
 J24  plan-3  H8   0.020

