# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:59:51 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: N-[2-(2-chlorophenyl)-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl
#
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
 834  834  N-[2-(2-chlorophenyl)-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide  ligand  54  30  .  2022-09-16  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_834
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
 834  C1    C   CR16  0  -0.307   1.6382  -1.1721   2.4712
 834  C2    C   CR16  0  -0.232   1.1890  -2.3366   3.0725
 834  C3    C   CR16  0  -0.262   1.3409  -3.5503   2.4172
 834  C4    C   CR16  0  -0.199   1.9333  -3.5971   1.1644
 834  C5    C   CR6   0  -0.085   2.3719  -2.4234   0.5699
 834  C6    C   CR6   0   0.073   2.2390  -1.1940   1.2125
 834  C7    C   CR5   0   0.422   2.6971   0.0595   0.6048
 834  CL8   CL  CL    0  -0.120   3.0689  -2.5102  -1.0101
 834  N9    N   N     0  -0.439   3.9107   0.3839   0.2712
 834  C10   C   CR5   0   0.039   3.8476   1.6559  -0.2428
 834  C11   C   CR5   0   0.354   2.5592   2.1159  -0.2296
 834  N12   N   NR5   0  -0.356   1.8385   1.0823   0.3356
 834  C13   C   CH3   0  -0.744   5.0803   2.3501  -0.7104
 834  C17   C   CH1   0  -0.345   1.9834   3.4308  -0.6456
 834  N18   N   NC1   0  -0.524   0.4880   0.9919   0.4349
 834  C19   C   C     0   0.494  -0.2140   0.2442  -0.4691
 834  C24   C   CH3   0  -0.646   1.0028   3.3312  -1.8166
 834  C28   C   CH3   0  -0.650   1.3596   4.1923   0.5273
 834  O34   O   O     0  -0.426   0.3080  -0.2201  -1.4593
 834  C35   C   CR6   0  -0.079  -1.6419   0.0495  -0.1013
 834  C36   C   CR16  0  -0.273  -1.9340  -0.4142   1.1811
 834  C37   C   CR16  0  -0.370  -3.2346  -0.6916   1.5513
 834  C38   C   CR6   0   0.335  -4.2625  -0.5094   0.6372
 834  C39   C   CR6   0   0.307  -3.9698  -0.0637  -0.6570
 834  C40   C   CR6   0  -0.051  -2.6609   0.2305  -1.0428
 834  C41   C   CH3   0  -0.721  -2.4285   0.7417  -2.4363
 834  O47   O   O2    0  -0.474  -5.5241  -0.7738   1.0335
 834  C48   C   CH2   0  -0.227  -6.5395  -0.2782   0.1721
 834  C49   C   CH2   0  -0.227  -6.1718  -0.5507  -1.2639
 834  O50   O   O2    0  -0.473  -4.9473   0.0943  -1.5799
 834  H1    H   HCR6  0   0.275   1.5364  -0.2275   2.9909
 834  H2    H   HCR6  0   0.269   0.7288  -2.2953   4.0503
 834  H3    H   HCR6  0   0.273   0.9997  -4.4680   2.8771
 834  H4    H   HCR6  0   0.284   2.0499  -4.5408   0.6494
 834  H13   H   HCH3  0   0.243   5.6217   1.7368  -1.4320
 834  H13A  H   HCH3  0   0.240   4.8512   3.3004  -1.1902
 834  H13B  H   HCH3  0   0.242   5.7628   2.5548   0.1168
 834  H17   H   HCH1  0   0.254   2.8389   4.0166  -0.9922
 834  HN18  H   HNC1  0   0.429   0.0557   1.3674   1.2655
 834  H24   H   HCH3  0   0.217   0.0552   2.8904  -1.5093
 834  H24A  H   HCH3  0   0.239   0.7835   4.3279  -2.2015
 834  H24B  H   HCH3  0   0.235   1.4080   2.7354  -2.6341
 834  H28   H   HCH3  0   0.240   1.0982   5.2054   0.2197
 834  H28A  H   HCH3  0   0.217   0.4428   3.7139   0.8742
 834  H28B  H   HCH3  0   0.236   2.0463   4.2629   1.3708
 834  H36   H   HCR6  0   0.266  -1.1404  -0.5866   1.8968
 834  H37   H   HCR6  0   0.274  -3.4635  -1.0534   2.5453
 834  H41   H   HCH3  0   0.255  -2.4922  -0.0673  -3.1660
 834  H41A  H   HCH3  0   0.249  -3.1778   1.4830  -2.7103
 834  H41B  H   HCH3  0   0.245  -1.4538   1.2055  -2.5507
 834  H48   H   HCH2  0   0.265  -7.4633  -0.7900   0.4374
 834  H48A  H   HCH2  0   0.248  -6.6783   0.7952   0.3364
 834  H49   H   HCH2  0   0.247  -6.0850  -1.6282  -1.4389
 834  H49A  H   HCH2  0   0.264  -6.9288  -0.1509  -1.9368

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
 834  C6   C1    aromatic  1.395  0.020  1.395
 834  C1   C2    aromatic  1.385  0.020  1.385
 834  C1   H1    single    0.930  0.020  1.080
 834  C2   C3    aromatic  1.388  0.020  1.388
 834  C2   H2    single    0.930  0.020  1.080
 834  C4   C3    aromatic  1.387  0.020  1.387
 834  C3   H3    single    0.930  0.020  1.080
 834  C5   C4    aromatic  1.387  0.020  1.387
 834  C4   H4    single    0.930  0.020  1.080
 834  C6   C5    aromatic  1.394  0.020  1.394
 834  C5   CL8   single    1.729  0.020  1.729
 834  C7   C6    single    1.466  0.020  1.466
 834  N9   C7    aromatic  1.300  0.020  1.300
 834  N12  C7    aromatic  1.362  0.020  1.362
 834  C10  N9    aromatic  1.373  0.020  1.373
 834  C13  C10   single    1.490  0.020  1.490
 834  C10  C11   aromatic  1.368  0.020  1.368
 834  C17  C11   single    1.495  0.020  1.495
 834  C11  N12   aromatic  1.381  0.020  1.381
 834  N12  N18   single    1.357  0.020  1.357
 834  C13  H13   single    0.970  0.020  1.090
 834  C13  H13A  single    0.970  0.020  1.090
 834  C13  H13B  single    0.970  0.020  1.090
 834  C24  C17   single    1.531  0.020  1.531
 834  C17  C28   single    1.531  0.020  1.531
 834  C17  H17   single    0.970  0.020  1.090
 834  N18  C19   single    1.367  0.020  1.367
 834  N18  HN18  single    0.860  0.020  1.020
 834  O34  C19   double    1.212  0.020  1.212
 834  C19  C35   single    1.487  0.020  1.487
 834  C24  H24   single    0.970  0.020  1.090
 834  C24  H24A  single    0.970  0.020  1.090
 834  C24  H24B  single    0.970  0.020  1.090
 834  C28  H28   single    0.970  0.020  1.090
 834  C28  H28A  single    0.970  0.020  1.090
 834  C28  H28B  single    0.970  0.020  1.090
 834  C35  C40   aromatic  1.399  0.020  1.399
 834  C35  C36   aromatic  1.395  0.020  1.395
 834  C36  C37   aromatic  1.380  0.020  1.380
 834  C36  H36   single    0.930  0.020  1.080
 834  C37  C38   aromatic  1.388  0.020  1.388
 834  C37  H37   single    0.930  0.020  1.080
 834  C39  C38   aromatic  1.400  0.020  1.400
 834  C38  O47   single    1.349  0.020  1.349
 834  C40  C39   aromatic  1.396  0.020  1.396
 834  C39  O50   single    1.354  0.020  1.354
 834  C41  C40   single    1.502  0.020  1.502
 834  C41  H41   single    0.970  0.020  1.090
 834  C41  H41A  single    0.970  0.020  1.090
 834  C41  H41B  single    0.970  0.020  1.090
 834  O47  C48   single    1.421  0.020  1.421
 834  C49  C48   single    1.507  0.020  1.507
 834  C48  H48   single    0.970  0.020  1.090
 834  C48  H48A  single    0.970  0.020  1.090
 834  O50  C49   single    1.420  0.020  1.420
 834  C49  H49   single    0.970  0.020  1.090
 834  C49  H49A  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
 834  H1    C1   C6    119.16  3.000
 834  H1    C1   C2    119.63  3.000
 834  C6    C1   C2    121.20  3.000
 834  H2    C2   C3    120.46  3.000
 834  H2    C2   C1    119.89  3.000
 834  C3    C2   C1    119.65  3.000
 834  H3    C3   C4    119.36  3.000
 834  H3    C3   C2    120.45  3.000
 834  C4    C3   C2    120.19  3.000
 834  H4    C4   C5    120.02  3.000
 834  H4    C4   C3    120.39  3.000
 834  C5    C4   C3    119.59  3.000
 834  CL8   C5   C6    120.28  3.000
 834  CL8   C5   C4    118.47  3.000
 834  C6    C5   C4    121.25  3.000
 834  C7    C6   C5    122.22  3.000
 834  C7    C6   C1    119.67  3.000
 834  C5    C6   C1    118.10  3.000
 834  N12   C7   N9    110.51  3.000
 834  N12   C7   C6    121.79  3.000
 834  N9    C7   C6    127.69  3.000
 834  C10   N9   C7    106.51  3.000
 834  C13   C10  C11   128.72  3.000
 834  C11   C10  N9    110.55  3.000
 834  C13   C10  N9    120.73  3.000
 834  C17   C11  N12   124.85  3.000
 834  N12   C11  C10   104.11  3.000
 834  C17   C11  C10   130.99  3.000
 834  N18   N12  C11   126.81  3.000
 834  N18   N12  C7    124.24  3.000
 834  C11   N12  C7    108.30  3.000
 834  H13B  C13  H13A  107.56  3.000
 834  H13B  C13  H13   107.24  3.000
 834  H13A  C13  H13   107.67  3.000
 834  H13B  C13  C10   111.52  3.000
 834  H13A  C13  C10   111.76  3.000
 834  H13   C13  C10   110.87  3.000
 834  H17   C17  C28   107.17  3.000
 834  H17   C17  C24   107.08  3.000
 834  C28   C17  C24   110.94  3.000
 834  H17   C17  C11   104.97  3.000
 834  C28   C17  C11   112.41  3.000
 834  C24   C17  C11   113.73  3.000
 834  HN18  N18  C19   121.86  3.000
 834  HN18  N18  N12   117.51  3.000
 834  C19   N18  N12   119.94  3.000
 834  C35   C19  O34   124.44  3.000
 834  C35   C19  N18   113.64  3.000
 834  O34   C19  N18   121.91  3.000
 834  H24B  C24  H24A  108.03  3.000
 834  H24B  C24  H24   108.30  3.000
 834  H24A  C24  H24   107.12  3.000
 834  H24B  C24  C17   111.80  3.000
 834  H24A  C24  C17   109.83  3.000
 834  H24   C24  C17   111.58  3.000
 834  H28B  C28  H28A  108.17  3.000
 834  H28B  C28  H28   108.01  3.000
 834  H28A  C28  H28   107.20  3.000
 834  H28B  C28  C17   111.61  3.000
 834  H28A  C28  C17   111.59  3.000
 834  H28   C28  C17   110.09  3.000
 834  C40   C35  C36   120.62  3.000
 834  C36   C35  C19   118.17  3.000
 834  C40   C35  C19   121.05  3.000
 834  H36   C36  C37   118.77  3.000
 834  H36   C36  C35   120.49  3.000
 834  C37   C36  C35   120.72  3.000
 834  H37   C37  C38   119.49  3.000
 834  H37   C37  C36   120.85  3.000
 834  C38   C37  C36   119.66  3.000
 834  O47   C38  C39   121.99  3.000
 834  O47   C38  C37   118.28  3.000
 834  C39   C38  C37   119.74  3.000
 834  O50   C39  C40   117.65  3.000
 834  O50   C39  C38   121.10  3.000
 834  C40   C39  C38   121.25  3.000
 834  C41   C40  C39   118.24  3.000
 834  C41   C40  C35   123.75  3.000
 834  C39   C40  C35   118.01  3.000
 834  H41B  C41  H41A  107.49  3.000
 834  H41B  C41  H41   107.37  3.000
 834  H41A  C41  H41   107.22  3.000
 834  H41B  C41  C40   112.46  3.000
 834  H41A  C41  C40   111.01  3.000
 834  H41   C41  C40   111.03  3.000
 834  C48   O47  C38   114.97  3.000
 834  H48A  C48  H48   108.47  3.000
 834  H48A  C48  C49   110.56  3.000
 834  H48   C48  C49   110.74  3.000
 834  H48A  C48  O47   109.98  3.000
 834  H48   C48  O47   107.14  3.000
 834  C49   C48  O47   109.89  3.000
 834  H49A  C49  H49   108.52  3.000
 834  H49A  C49  O50   107.18  3.000
 834  H49   C49  O50   110.07  3.000
 834  H49A  C49  C48   110.66  3.000
 834  H49   C49  C48   110.45  3.000
 834  O50   C49  C48   109.90  3.000
 834  C49   O50  C39   114.71  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
 834  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 834  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 834  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 834  CONST_06  C7   C6   C1   C2   180.00   0.0  0
 834  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 834  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 834  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 834  CONST_10  C7   C6   C5   C4   180.00   0.0  0
 834  CONST_13  C10  N9   C7   C6   180.00   0.0  0
 834  CONST_14  C11  N12  C7   C6   180.00   0.0  0
 834  CONST_15  C11  C10  N9   C7     0.00   0.0  0
 834  CONST_16  C10  C11  N12  C7     0.00   0.0  0
 834  CONST_17  C11  N12  C7   N9     0.00   0.0  0
 834  CONST_18  N12  C11  C10  N9     0.00   0.0  0
 834  CONST_19  N12  C7   N9   C10    0.00   0.0  0
 834  CONST_20  C38  C39  C40  C35    0.00   0.0  0
 834  CONST_21  C38  C37  C36  C35    0.00   0.0  0
 834  CONST_22  C39  C40  C35  C36    0.00   0.0  0
 834  CONST_23  C39  C38  C37  C36    0.00   0.0  0
 834  CONST_24  C40  C35  C36  C37    0.00   0.0  0
 834  CONST_25  C40  C39  C38  C37    0.00   0.0  0
 834  CONST_26  CL8  C5   C6   C1   180.00   0.0  0
 834  CONST_27  CL8  C5   C4   C3   180.00   0.0  0
 834  CONST_28  N18  N12  C7   C6     0.00   0.0  0
 834  CONST_29  CL8  C5   C6   C7     0.00   0.0  0
 834  CONST_30  C13  C10  N9   C7   180.00   0.0  0
 834  CONST_31  C17  C11  N12  C7   180.00   0.0  0
 834  CONST_32  N18  N12  C7   N9   180.00   0.0  0
 834  CONST_33  C17  C11  C10  N9   180.00   0.0  0
 834  CONST_34  N18  N12  C11  C10  180.00   0.0  0
 834  CONST_35  C13  C10  C11  N12  180.00   0.0  0
 834  CONST_36  C39  C40  C35  C19  180.00   0.0  0
 834  CONST_37  C37  C36  C35  C19  180.00   0.0  0
 834  CONST_38  C41  C40  C35  C36  180.00   0.0  0
 834  CONST_39  C41  C40  C39  C38  180.00   0.0  0
 834  CONST_40  O50  C39  C40  C41    0.00   0.0  0
 834  CONST_41  H3   C3   C2   C1   180.00   0.0  0
 834  CONST_42  H4   C4   C3   C2   180.00   0.0  0
 834  CONST_43  H1   C1   C2   C3   180.00   0.0  0
 834  CONST_44  H2   C2   C3   C4   180.00   0.0  0
 834  CONST_45  H37  C37  C36  C35  180.00   0.0  0
 834  CONST_46  H36  C36  C37  C38  180.00   0.0  0
 834  CONST_47  C35  C19  N18  N12  180.00   0.0  0
 834  CONST_51  O34  C19  N18  N12    0.00   0.0  0
 834  Var_01    C49  C48  O47  C38   43.70  30.0  1
 834  Var_02    C48  C49  O50  C39   45.88  30.0  1
 834  Var_03    O50  C49  C48  O47  -60.25  30.0  1
 834  Var_04    C24  C17  C11  C10  116.67  30.0  2
 834  Var_05    C40  C35  C19  N18  133.62  30.0  2
 834  Var_06    H13  C13  C10  N9    53.48  30.0  2
 834  Var_07    H41  C41  C40  C35  104.72  30.0  2
 834  Var_08    H24  C24  C17  C11   73.10  30.0  3
 834  Var_09    H28  C28  C17  C11  170.88  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
 834  plan-1  C6    0.020
 834  plan-1  C7    0.020
 834  plan-1  N9    0.020
 834  plan-1  C10   0.020
 834  plan-1  C11   0.020
 834  plan-1  N12   0.020
 834  plan-1  C13   0.020
 834  plan-1  C17   0.020
 834  plan-1  N18   0.020
 834  plan-2  C1    0.020
 834  plan-2  C2    0.020
 834  plan-2  C3    0.020
 834  plan-2  C4    0.020
 834  plan-2  C5    0.020
 834  plan-2  C6    0.020
 834  plan-2  C7    0.020
 834  plan-2  CL8   0.020
 834  plan-2  H1    0.020
 834  plan-2  H2    0.020
 834  plan-2  H3    0.020
 834  plan-2  H4    0.020
 834  plan-3  C19   0.020
 834  plan-3  C35   0.020
 834  plan-3  C36   0.020
 834  plan-3  C37   0.020
 834  plan-3  C38   0.020
 834  plan-3  C39   0.020
 834  plan-3  C40   0.020
 834  plan-3  C41   0.020
 834  plan-3  O47   0.020
 834  plan-3  O50   0.020
 834  plan-3  H36   0.020
 834  plan-3  H37   0.020
 834  plan-4  N12   0.020
 834  plan-4  N18   0.020
 834  plan-4  C19   0.020
 834  plan-4  O34   0.020
 834  plan-4  C35   0.020
 834  plan-4  HN18  0.020

