# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:33:39 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCc1cn(Cc2ccc(cc2)C(=O)NO)c3ccccc13
#
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
 TWV  TWV  4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide  ligand  48  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TWV
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
 TWV  C10  C  CR15  0  -0.095  -28.4594  -42.1858  33.8073
 TWV  C13  C  CH2   0  -0.252  -29.8385  -41.3656  30.7141
 TWV  C15  C  CH3   0  -0.519  -29.8865  -41.4413  28.3329
 TWV  C17  C  CR56  0   0.034  -29.5321  -40.2274  33.8074
 TWV  C20  C  CR16  0  -0.283  -29.1353  -37.9817  35.4014
 TWV  C21  C  CR16  0  -0.268  -30.1442  -37.9950  34.4242
 TWV  C22  C  CR16  0  -0.379  -30.3477  -39.1051  33.6275
 TWV  C24  C  CR16  0  -0.269  -23.1894  -40.4726  35.5775
 TWV  C04  C  CR6   0  -0.065  -23.0339  -40.0187  34.2693
 TWV  C05  C  CR16  0  -0.252  -24.1020  -40.1355  33.3846
 TWV  C06  C  CR16  0  -0.272  -25.3084  -40.6727  33.8024
 TWV  C07  C  CR6   0   0.085  -25.4668  -41.1234  35.1088
 TWV  C11  C  CR5   0   0.021  -29.4665  -41.5142  33.1788
 TWV  C12  C  CH2   0  -0.562  -30.2947  -41.9924  32.0326
 TWV  C18  C  CR56  0   0.372  -28.5320  -40.1974  34.8034
 TWV  C19  C  CR16  0  -0.305  -28.3167  -39.0770  35.6047
 TWV  C23  C  CR16  0  -0.282  -24.3948  -41.0175  35.9890
 TWV  N02  N  NH1   0  -0.378  -21.0340  -38.7821  34.6716
 TWV  N09  N  NR5   0  -0.532  -27.8989  -41.4095  34.7924
 TWV  N14  N  NT    0  -0.407  -30.5221  -41.8975  29.5505
 TWV  O01  O  OH1   0  -0.538  -19.7797  -38.3494  34.3776
 TWV  O25  O  O     0  -0.470  -21.4091  -39.5722  32.5906
 TWV  H1   H  HCR5  0   0.286  -28.0902  -43.1855  33.6315
 TWV  H2   H  HCH2  0   0.231  -28.7702  -41.5670  30.5967
 TWV  H3   H  HCH2  0   0.188  -29.9399  -40.2671  30.7782
 TWV  H4   H  HCH3  0   0.232  -28.8313  -41.7187  28.3330
 TWV  H5   H  HCH3  0   0.231  -30.3562  -41.9089  27.4662
 TWV  H6   H  HCH3  0   0.189  -29.9431  -40.3496  28.1945
 TWV  H7   H  HCR6  0   0.250  -28.9943  -37.0955  36.0067
 TWV  H8   H  HCR6  0   0.246  -30.7665  -37.1189  34.2946
 TWV  H9   H  HCR6  0   0.238  -31.1276  -39.1056  32.8752
 TWV  H10  H  HCR6  0   0.265  -22.3713  -40.4267  36.2850
 TWV  H11  H  HCR6  0   0.264  -23.9953  -39.7968  32.3626
 TWV  H12  H  HCR6  0   0.261  -26.1273  -40.7373  33.0969
 TWV  H13  H  HCH2  0   0.278  -26.9324  -41.4912  36.6280
 TWV  H14  H  HCH2  0   0.294  -26.6499  -42.8455  35.5636
 TWV  H15  H  HCH2  0   0.239  -31.3462  -41.7575  32.2200
 TWV  H16  H  HCH2  0   0.241  -30.2251  -43.0796  31.9482
 TWV  H17  H  HCH3  0   0.235  -32.4476  -42.0264  30.3872
 TWV  H18  H  HCH3  0   0.189  -32.1321  -40.4944  29.5565
 TWV  H19  H  HCH3  0   0.233  -32.3940  -41.9821  28.6338
 TWV  H20  H  HCR6  0   0.258  -27.5403  -39.0546  36.3588
 TWV  H21  H  HCR6  0   0.262  -24.4977  -41.3679  37.0092
 TWV  H22  H  HNH1  0   0.423  -21.3299  -38.6347  35.6250
 TWV  H24  H  HOH1  0   0.479  -19.8721  -37.4505  34.0339
 TWV  C08  C  CH2   0  -0.366  -26.7519  -41.7588  35.5844
 TWV  C03  C  C     0   0.494  -21.7527  -39.4526  33.7549
 TWV  C16  C  CH3   0  -0.525  -31.9340  -41.5784  29.5369

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
 TWV  C15  N14  single    1.447  0.020  1.447
 TWV  C16  N14  single    1.448  0.020  1.448
 TWV  N14  C13  single    1.451  0.020  1.451
 TWV  C13  C12  single    1.530  0.020  1.530
 TWV  C12  C11  single    1.493  0.020  1.493
 TWV  O25  C03  double    1.220  0.020  1.220
 TWV  C11  C10  aromatic  1.364  0.020  1.364
 TWV  C11  C17  aromatic  1.434  0.020  1.434
 TWV  C05  C06  aromatic  1.385  0.020  1.385
 TWV  C05  C04  aromatic  1.392  0.020  1.392
 TWV  C03  C04  single    1.492  0.020  1.492
 TWV  C03  N02  single    1.344  0.020  1.344
 TWV  C10  N09  aromatic  1.374  0.020  1.374
 TWV  C06  C07  aromatic  1.391  0.020  1.391
 TWV  C22  C17  aromatic  1.399  0.020  1.399
 TWV  C22  C21  aromatic  1.382  0.020  1.382
 TWV  C17  C18  aromatic  1.412  0.020  1.412
 TWV  O01  N02  single    1.359  0.020  1.359
 TWV  C04  C24  aromatic  1.393  0.020  1.393
 TWV  C21  C20  aromatic  1.405  0.020  1.405
 TWV  N09  C18  aromatic  1.368  0.020  1.368
 TWV  N09  C08  single    1.437  0.020  1.437
 TWV  C18  C19  aromatic  1.394  0.020  1.394
 TWV  C07  C08  single    1.510  0.020  1.510
 TWV  C07  C23  aromatic  1.391  0.020  1.391
 TWV  C24  C23  aromatic  1.385  0.020  1.385
 TWV  C20  C19  aromatic  1.382  0.020  1.382
 TWV  C10  H1   single    0.930  0.020  1.080
 TWV  C13  H2   single    0.970  0.020  1.090
 TWV  C13  H3   single    0.970  0.020  1.090
 TWV  C15  H4   single    0.970  0.020  1.090
 TWV  C15  H5   single    0.970  0.020  1.090
 TWV  C15  H6   single    0.970  0.020  1.090
 TWV  C20  H7   single    0.930  0.020  1.080
 TWV  C21  H8   single    0.930  0.020  1.080
 TWV  C22  H9   single    0.930  0.020  1.080
 TWV  C24  H10  single    0.930  0.020  1.080
 TWV  C05  H11  single    0.930  0.020  1.080
 TWV  C06  H12  single    0.930  0.020  1.080
 TWV  C08  H13  single    0.970  0.020  1.090
 TWV  C08  H14  single    0.970  0.020  1.090
 TWV  C12  H15  single    0.970  0.020  1.090
 TWV  C12  H16  single    0.970  0.020  1.090
 TWV  C16  H17  single    0.970  0.020  1.090
 TWV  C16  H18  single    0.970  0.020  1.090
 TWV  C16  H19  single    0.970  0.020  1.090
 TWV  C19  H20  single    0.930  0.020  1.080
 TWV  C23  H21  single    0.930  0.020  1.080
 TWV  N02  H22  single    0.860  0.020  1.020
 TWV  O01  H24  single    0.850  0.020  0.980

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
 TWV  H1   C10  N09  120.02  3.000
 TWV  H1   C10  C11  129.28  3.000
 TWV  N09  C10  C11  110.69  3.000
 TWV  H3   C13  H2   106.20  3.000
 TWV  H3   C13  N14  111.58  3.000
 TWV  H2   C13  N14  107.86  3.000
 TWV  H3   C13  C12  109.27  3.000
 TWV  H2   C13  C12  107.97  3.000
 TWV  N14  C13  C12  113.62  3.000
 TWV  H6   C15  H5   107.62  3.000
 TWV  H6   C15  H4   107.55  3.000
 TWV  H5   C15  H4   107.90  3.000
 TWV  H6   C15  N14  113.29  3.000
 TWV  H5   C15  N14  110.13  3.000
 TWV  H4   C15  N14  110.15  3.000
 TWV  C18  C17  C11  107.22  3.000
 TWV  C18  C17  C22  119.12  3.000
 TWV  C11  C17  C22  133.66  3.000
 TWV  H7   C20  C19  119.30  3.000
 TWV  H7   C20  C21  119.36  3.000
 TWV  C19  C20  C21  121.34  3.000
 TWV  H8   C21  C22  119.78  3.000
 TWV  H8   C21  C20  119.25  3.000
 TWV  C22  C21  C20  120.97  3.000
 TWV  H9   C22  C21  120.44  3.000
 TWV  H9   C22  C17  120.57  3.000
 TWV  C21  C22  C17  118.98  3.000
 TWV  H10  C24  C23  118.69  3.000
 TWV  H10  C24  C04  121.02  3.000
 TWV  C23  C24  C04  120.27  3.000
 TWV  C05  C04  C03  118.14  3.000
 TWV  C03  C04  C24  122.89  3.000
 TWV  C05  C04  C24  118.93  3.000
 TWV  H11  C05  C06  119.49  3.000
 TWV  H11  C05  C04  119.90  3.000
 TWV  C06  C05  C04  120.61  3.000
 TWV  H12  C06  C07  120.43  3.000
 TWV  H12  C06  C05  119.03  3.000
 TWV  C07  C06  C05  120.54  3.000
 TWV  C23  C07  C08  119.24  3.000
 TWV  C23  C07  C06  118.81  3.000
 TWV  C08  C07  C06  121.93  3.000
 TWV  C12  C11  C17  126.79  3.000
 TWV  C17  C11  C10  105.89  3.000
 TWV  C12  C11  C10  127.28  3.000
 TWV  H16  C12  H15  106.75  3.000
 TWV  H16  C12  C11  110.05  3.000
 TWV  H15  C12  C11  109.46  3.000
 TWV  H16  C12  C13  108.79  3.000
 TWV  H15  C12  C13  110.27  3.000
 TWV  C11  C12  C13  111.41  3.000
 TWV  N09  C18  C19  130.20  3.000
 TWV  C19  C18  C17  122.14  3.000
 TWV  N09  C18  C17  107.66  3.000
 TWV  H20  C19  C18  121.85  3.000
 TWV  H20  C19  C20  120.71  3.000
 TWV  C18  C19  C20  117.44  3.000
 TWV  H21  C23  C07  119.87  3.000
 TWV  H21  C23  C24  119.30  3.000
 TWV  C07  C23  C24  120.83  3.000
 TWV  H22  N02  O01  115.38  3.000
 TWV  H22  N02  C03  124.09  3.000
 TWV  O01  N02  C03  120.31  3.000
 TWV  C18  N09  C08  125.49  3.000
 TWV  C08  N09  C10  125.70  3.000
 TWV  C18  N09  C10  108.53  3.000
 TWV  C16  N14  C15  110.55  3.000
 TWV  C16  N14  C13  112.73  3.000
 TWV  C15  N14  C13  110.63  3.000
 TWV  H24  O01  N02  106.54  3.000
 TWV  H14  C08  H13  106.11  3.000
 TWV  H14  C08  N09  107.82  3.000
 TWV  H13  C08  N09  109.58  3.000
 TWV  H14  C08  C07  109.47  3.000
 TWV  H13  C08  C07  109.78  3.000
 TWV  N09  C08  C07  113.79  3.000
 TWV  O25  C03  N02  123.32  3.000
 TWV  N02  C03  C04  114.41  3.000
 TWV  O25  C03  C04  122.26  3.000
 TWV  H19  C16  H18  107.63  3.000
 TWV  H19  C16  H17  107.17  3.000
 TWV  H18  C16  H17  107.80  3.000
 TWV  H19  C16  N14  109.72  3.000
 TWV  H18  C16  N14  113.08  3.000
 TWV  H17  C16  N14  111.21  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
 TWV  CONST_01  C22  C17  C11  C10   180.00   0.0  0
 TWV  CONST_02  C18  C17  C11  C10     0.00   0.0  0
 TWV  CONST_03  C17  C18  N09  C10     0.00   0.0  0
 TWV  CONST_04  C19  C18  N09  C10   180.00   0.0  0
 TWV  CONST_05  N09  C10  C11  C17     0.00   0.0  0
 TWV  CONST_06  C20  C21  C22  C17     0.00   0.0  0
 TWV  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 TWV  CONST_08  N09  C18  C19  C20   180.00   0.0  0
 TWV  CONST_09  C11  C17  C22  C21   180.00   0.0  0
 TWV  CONST_10  C18  C17  C22  C21     0.00   0.0  0
 TWV  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 TWV  CONST_12  N09  C18  C17  C22   180.00   0.0  0
 TWV  CONST_13  C19  C18  C17  C22     0.00   0.0  0
 TWV  CONST_14  C19  C20  C21  C22     0.00   0.0  0
 TWV  CONST_15  C06  C05  C04  C24     0.00   0.0  0
 TWV  CONST_16  C06  C07  C23  C24     0.00   0.0  0
 TWV  CONST_17  C07  C06  C05  C04     0.00   0.0  0
 TWV  CONST_18  C07  C23  C24  C04     0.00   0.0  0
 TWV  CONST_19  C23  C07  C06  C05     0.00   0.0  0
 TWV  CONST_20  C23  C24  C04  C05     0.00   0.0  0
 TWV  CONST_21  C18  N09  C10  C11     0.00   0.0  0
 TWV  CONST_22  N09  C18  C17  C11     0.00   0.0  0
 TWV  CONST_23  C19  C18  C17  C11   180.00   0.0  0
 TWV  CONST_24  C08  N09  C18  C17   180.00   0.0  0
 TWV  CONST_25  C12  C11  C17  C22     0.00   0.0  0
 TWV  CONST_26  C08  C07  C23  C24   180.00   0.0  0
 TWV  CONST_27  C06  C05  C04  C03   180.00   0.0  0
 TWV  CONST_28  C23  C24  C04  C03   180.00   0.0  0
 TWV  CONST_29  C08  C07  C06  C05   180.00   0.0  0
 TWV  CONST_30  C11  C10  N09  C08   180.00   0.0  0
 TWV  CONST_31  C19  C18  N09  C08     0.00   0.0  0
 TWV  CONST_32  N09  C10  C11  C12   180.00   0.0  0
 TWV  CONST_33  C18  C17  C11  C12   180.00   0.0  0
 TWV  CONST_34  H1   C10  C11  C17   180.00   0.0  0
 TWV  CONST_35  H8   C21  C22  C17   180.00   0.0  0
 TWV  CONST_36  H20  C19  C18  C17   180.00   0.0  0
 TWV  CONST_37  H9   C22  C21  C20   180.00   0.0  0
 TWV  CONST_38  H7   C20  C21  C22   180.00   0.0  0
 TWV  CONST_39  H11  C05  C04  C24   180.00   0.0  0
 TWV  CONST_40  H12  C06  C05  C04   180.00   0.0  0
 TWV  CONST_41  H21  C23  C24  C04   180.00   0.0  0
 TWV  CONST_42  H10  C24  C04  C05   180.00   0.0  0
 TWV  CONST_43  O01  N02  C03  C04   180.00   0.0  0
 TWV  CONST_44  H22  N02  C03  C04     0.00   0.0  0
 TWV  CONST_45  O25  C03  N02  O01     0.00   0.0  0
 TWV  Var_01    C07  C08  N09  C10    99.58  30.0  2
 TWV  Var_02    N09  C08  C07  C06   -22.24  30.0  2
 TWV  Var_03    C13  C12  C11  C10  -102.29  30.0  2
 TWV  Var_04    O25  C03  C04  C24   148.55  30.0  2
 TWV  Var_05    N14  C13  C12  C11   174.17  30.0  1
 TWV  Var_06    C12  C13  N14  C15  -169.92  30.0  3
 TWV  Var_07    H4   C15  N14  C13    56.57  30.0  3
 TWV  Var_08    H17  C16  N14  C13   -62.81  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
 TWV  plan-1  C24  0.020
 TWV  plan-1  C04  0.020
 TWV  plan-1  C05  0.020
 TWV  plan-1  C06  0.020
 TWV  plan-1  C07  0.020
 TWV  plan-1  C23  0.020
 TWV  plan-1  H10  0.020
 TWV  plan-1  H11  0.020
 TWV  plan-1  H12  0.020
 TWV  plan-1  H21  0.020
 TWV  plan-1  C08  0.020
 TWV  plan-1  C03  0.020
 TWV  plan-2  C10  0.020
 TWV  plan-2  C17  0.020
 TWV  plan-2  C20  0.020
 TWV  plan-2  C21  0.020
 TWV  plan-2  C22  0.020
 TWV  plan-2  C11  0.020
 TWV  plan-2  C12  0.020
 TWV  plan-2  C18  0.020
 TWV  plan-2  C19  0.020
 TWV  plan-2  N09  0.020
 TWV  plan-2  H1   0.020
 TWV  plan-2  H7   0.020
 TWV  plan-2  H8   0.020
 TWV  plan-2  H9   0.020
 TWV  plan-2  H20  0.020
 TWV  plan-2  C08  0.020
 TWV  plan-3  C04  0.020
 TWV  plan-3  N02  0.020
 TWV  plan-3  O01  0.020
 TWV  plan-3  O25  0.020
 TWV  plan-3  H22  0.020
 TWV  plan-3  C03  0.020

