# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:57:54 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
#
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
 T90  T90  1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone  ligand  47  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T90
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
 T90  C01  C  CH3   0  -0.752   4.9267  -2.0456  -0.8358
 T90  C02  C  CR5   0   0.414   3.4478  -2.0975  -0.8938
 T90  N03  N  N     0  -0.334   2.7283  -2.6476  -1.8279
 T90  N04  N  N     0  -0.335   1.4161  -2.5018  -1.4945
 T90  C05  C  CR5   0   0.270   1.3737  -1.8515  -0.3690
 T90  N06  N  NR5   0  -0.467   2.6308  -1.5752   0.0632
 T90  C07  C  CH2   0  -0.409   3.0341  -0.8118   1.2287
 T90  C08  C  CR6   0   0.116   3.4458   0.5972   0.8856
 T90  C09  C  CR16  0  -0.288   2.6266   1.4176   0.1127
 T90  C10  C  CR16  0  -0.243   3.0157   2.7165  -0.1796
 T90  C11  C  CR16  0  -0.260   4.2218   3.2128   0.3012
 T90  C12  C  CR16  0  -0.242   5.0377   2.4023   1.0765
 T90  C13  C  CR16  0  -0.302   4.6502   1.0996   1.3645
 T90  S14  S  S2    0   0.059  -0.0445  -1.3607   0.5144
 T90  C15  C  CH2   0  -0.615  -1.2936  -1.3618  -0.8248
 T90  C16  C  CR6   0   0.025  -2.3888  -0.4310  -0.4135
 T90  C17  C  CR6   0   0.392  -2.2314   0.9584  -0.5603
 T90  O18  O  O2    0  -0.453  -1.0799   1.3660  -1.0975
 T90  C19  C  CH3   0  -0.449  -0.8731   2.7493  -1.3258
 T90  C20  C  CR16  0  -0.367  -3.2516   1.8190  -0.1543
 T90  C21  C  CR16  0  -0.256  -4.4087   1.3040   0.3999
 T90  C22  C  CR6   0  -0.041  -4.5867  -0.0693   0.5560
 T90  C23  C  C     0   0.367  -5.8446  -0.5825   1.1503
 T90  C24  C  CH3   0  -0.804  -6.0261  -2.0726   1.2537
 T90  O25  O  O     0  -0.406  -6.7043   0.1847   1.5378
 T90  C26  C  CR16  0  -0.312  -3.5587  -0.9176   0.1402
 T90  H1   H  HCH3  0   0.263   5.2904  -1.0245  -0.7155
 T90  H2   H  HCH3  0   0.268   5.3110  -2.6343  -0.0013
 T90  H3   H  HCH3  0   0.276   5.3406  -2.4503  -1.7560
 T90  H4   H  HCH2  0   0.299   2.2042  -0.8075   1.9365
 T90  H5   H  HCH2  0   0.298   3.8503  -1.3395   1.7227
 T90  H6   H  HCR6  0   0.255   1.6763   1.0498  -0.2586
 T90  H7   H  HCR6  0   0.257   2.3784   3.3463  -0.7869
 T90  H8   H  HCR6  0   0.260   4.5213   4.2266   0.0700
 T90  H9   H  HCR6  0   0.260   5.9796   2.7783   1.4538
 T90  H10  H  HCR6  0   0.260   5.2934   0.4678   1.9655
 T90  H11  H  HCH2  0   0.307  -0.8018  -1.0491  -1.7442
 T90  H12  H  HCH2  0   0.306  -1.6682  -2.3744  -0.9593
 T90  H13  H  HCH3  0   0.265   0.1040   2.8371  -1.7934
 T90  H14  H  HCH3  0   0.245  -1.6254   3.1639  -2.0003
 T90  H15  H  HCH3  0   0.239  -0.8745   3.3185  -0.3937
 T90  H16  H  HCR6  0   0.291  -3.1523   2.8904  -0.2600
 T90  H17  H  HCR6  0   0.269  -5.1892   1.9871   0.7075
 T90  H18  H  HCH3  0   0.267  -5.2398  -2.5211   1.8633
 T90  H19  H  HCH3  0   0.270  -6.9898  -2.3074   1.6993
 T90  H20  H  HCH3  0   0.268  -5.9715  -2.5398   0.2688
 T90  H21  H  HCR6  0   0.269  -3.6615  -1.9909   0.2433

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
 T90  C01  C02  single    1.481  0.020  1.481
 T90  C02  N03  aromatic  1.301  0.020  1.301
 T90  C02  N06  aromatic  1.362  0.020  1.362
 T90  N03  N04  aromatic  1.362  0.020  1.362
 T90  C07  N06  single    1.450  0.020  1.450
 T90  C07  C08  single    1.507  0.020  1.507
 T90  C13  C08  aromatic  1.390  0.020  1.390
 T90  C13  C12  aromatic  1.389  0.020  1.389
 T90  N06  C05  aromatic  1.358  0.020  1.358
 T90  C08  C09  aromatic  1.393  0.020  1.393
 T90  C12  C11  aromatic  1.387  0.020  1.387
 T90  N04  C05  aromatic  1.301  0.020  1.301
 T90  C05  S14  single    1.741  0.020  1.741
 T90  C09  C10  aromatic  1.387  0.020  1.387
 T90  C11  C10  aromatic  1.390  0.020  1.390
 T90  O25  C23  double    1.216  0.020  1.216
 T90  C24  C23  single    1.505  0.020  1.505
 T90  S14  C15  single    1.831  0.020  1.831
 T90  C23  C22  single    1.483  0.020  1.483
 T90  C22  C26  aromatic  1.396  0.020  1.396
 T90  C22  C21  aromatic  1.394  0.020  1.394
 T90  C26  C16  aromatic  1.383  0.020  1.383
 T90  C21  C20  aromatic  1.382  0.020  1.382
 T90  C16  C15  single    1.495  0.020  1.495
 T90  C16  C17  aromatic  1.406  0.020  1.406
 T90  C20  C17  aromatic  1.395  0.020  1.395
 T90  C17  O18  single    1.334  0.020  1.334
 T90  O18  C19  single    1.417  0.020  1.417
 T90  C01  H1   single    0.970  0.020  1.090
 T90  C01  H2   single    0.970  0.020  1.090
 T90  C01  H3   single    0.970  0.020  1.090
 T90  C07  H4   single    0.970  0.020  1.090
 T90  C07  H5   single    0.970  0.020  1.090
 T90  C09  H6   single    0.930  0.020  1.080
 T90  C10  H7   single    0.930  0.020  1.080
 T90  C11  H8   single    0.930  0.020  1.080
 T90  C12  H9   single    0.930  0.020  1.080
 T90  C13  H10  single    0.930  0.020  1.080
 T90  C15  H11  single    0.970  0.020  1.090
 T90  C15  H12  single    0.970  0.020  1.090
 T90  C19  H13  single    0.970  0.020  1.090
 T90  C19  H14  single    0.970  0.020  1.090
 T90  C19  H15  single    0.970  0.020  1.090
 T90  C20  H16  single    0.930  0.020  1.080
 T90  C21  H17  single    0.930  0.020  1.080
 T90  C24  H18  single    0.970  0.020  1.090
 T90  C24  H19  single    0.970  0.020  1.090
 T90  C24  H20  single    0.970  0.020  1.090
 T90  C26  H21  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
 T90  H3   C01  H2   108.20  3.000
 T90  H3   C01  H1   108.36  3.000
 T90  H2   C01  H1   107.66  3.000
 T90  H3   C01  C02  109.51  3.000
 T90  H2   C01  C02  111.27  3.000
 T90  H1   C01  C02  111.73  3.000
 T90  N06  C02  N03  109.56  3.000
 T90  N06  C02  C01  123.91  3.000
 T90  N03  C02  C01  126.52  3.000
 T90  N04  N03  C02  108.17  3.000
 T90  C05  N04  N03  107.27  3.000
 T90  S14  C05  N06  122.36  3.000
 T90  S14  C05  N04  127.34  3.000
 T90  N06  C05  N04  110.30  3.000
 T90  C07  N06  C05  128.34  3.000
 T90  C05  N06  C02  104.69  3.000
 T90  C07  N06  C02  126.83  3.000
 T90  H5   C07  H4   106.11  3.000
 T90  H5   C07  C08  110.55  3.000
 T90  H4   C07  C08  110.60  3.000
 T90  H5   C07  N06  108.51  3.000
 T90  H4   C07  N06  108.18  3.000
 T90  C08  C07  N06  112.64  3.000
 T90  C13  C08  C09  119.19  3.000
 T90  C09  C08  C07  121.07  3.000
 T90  C13  C08  C07  119.74  3.000
 T90  H6   C09  C10  119.42  3.000
 T90  H6   C09  C08  120.35  3.000
 T90  C10  C09  C08  120.22  3.000
 T90  H7   C10  C11  119.81  3.000
 T90  H7   C10  C09  119.87  3.000
 T90  C11  C10  C09  120.32  3.000
 T90  H8   C11  C12  120.27  3.000
 T90  H8   C11  C10  120.05  3.000
 T90  C12  C11  C10  119.68  3.000
 T90  H9   C12  C13  119.76  3.000
 T90  H9   C12  C11  120.26  3.000
 T90  C13  C12  C11  119.98  3.000
 T90  H10  C13  C12  119.74  3.000
 T90  H10  C13  C08  119.65  3.000
 T90  C12  C13  C08  120.61  3.000
 T90  C15  S14  C05  100.62  3.000
 T90  H12  C15  H11  108.58  3.000
 T90  H12  C15  C16  111.18  3.000
 T90  H11  C15  C16  112.61  3.000
 T90  H12  C15  S14  109.01  3.000
 T90  H11  C15  S14  108.02  3.000
 T90  C16  C15  S14  107.34  3.000
 T90  C26  C16  C17  118.97  3.000
 T90  C17  C16  C15  120.30  3.000
 T90  C26  C16  C15  120.72  3.000
 T90  C20  C17  O18  124.04  3.000
 T90  O18  C17  C16  116.13  3.000
 T90  C20  C17  C16  119.83  3.000
 T90  C19  O18  C17  119.27  3.000
 T90  H15  C19  H14  109.17  3.000
 T90  H15  C19  H13  109.04  3.000
 T90  H14  C19  H13  108.84  3.000
 T90  H15  C19  O18  111.78  3.000
 T90  H14  C19  O18  111.69  3.000
 T90  H13  C19  O18  106.22  3.000
 T90  H16  C20  C21  119.03  3.000
 T90  H16  C20  C17  121.04  3.000
 T90  C21  C20  C17  119.93  3.000
 T90  H17  C21  C22  119.88  3.000
 T90  H17  C21  C20  118.85  3.000
 T90  C22  C21  C20  121.26  3.000
 T90  C26  C22  C23  122.25  3.000
 T90  C26  C22  C21  118.12  3.000
 T90  C23  C22  C21  119.63  3.000
 T90  O25  C23  C24  121.19  3.000
 T90  C24  C23  C22  118.20  3.000
 T90  O25  C23  C22  120.61  3.000
 T90  H20  C24  H19  108.77  3.000
 T90  H20  C24  H18  106.98  3.000
 T90  H19  C24  H18  108.72  3.000
 T90  H20  C24  C23  110.84  3.000
 T90  H19  C24  C23  110.42  3.000
 T90  H18  C24  C23  111.00  3.000
 T90  H21  C26  C22  120.26  3.000
 T90  H21  C26  C16  117.85  3.000
 T90  C22  C26  C16  121.89  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
 T90  CONST_01  C05  N04  N03  C02     0.00   0.0  0
 T90  CONST_02  N04  C05  N06  C02     0.00   0.0  0
 T90  CONST_03  C05  N06  C02  N03     0.00   0.0  0
 T90  CONST_04  N06  C05  N04  N03     0.00   0.0  0
 T90  CONST_05  N06  C02  N03  N04     0.00   0.0  0
 T90  CONST_06  C11  C12  C13  C08     0.00   0.0  0
 T90  CONST_07  C11  C10  C09  C08     0.00   0.0  0
 T90  CONST_08  C12  C13  C08  C09     0.00   0.0  0
 T90  CONST_09  C12  C11  C10  C09     0.00   0.0  0
 T90  CONST_10  C13  C08  C09  C10     0.00   0.0  0
 T90  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 T90  CONST_12  C21  C22  C26  C16     0.00   0.0  0
 T90  CONST_13  C21  C20  C17  C16     0.00   0.0  0
 T90  CONST_14  C22  C26  C16  C17     0.00   0.0  0
 T90  CONST_15  C22  C21  C20  C17     0.00   0.0  0
 T90  CONST_16  C26  C22  C21  C20     0.00   0.0  0
 T90  CONST_17  C26  C16  C17  C20     0.00   0.0  0
 T90  CONST_18  N04  N03  C02  C01   180.00   0.0  0
 T90  CONST_19  C05  N06  C02  C01   180.00   0.0  0
 T90  CONST_20  S14  C05  N06  C02   180.00   0.0  0
 T90  CONST_21  C07  N06  C02  N03   180.00   0.0  0
 T90  CONST_22  S14  C05  N04  N03   180.00   0.0  0
 T90  CONST_23  C07  N06  C05  N04   180.00   0.0  0
 T90  CONST_24  C12  C13  C08  C07   180.00   0.0  0
 T90  CONST_25  C10  C09  C08  C07   180.00   0.0  0
 T90  CONST_26  C22  C26  C16  C15   180.00   0.0  0
 T90  CONST_27  C20  C17  C16  C15   180.00   0.0  0
 T90  CONST_28  C23  C22  C26  C16   180.00   0.0  0
 T90  CONST_29  C26  C16  C17  O18   180.00   0.0  0
 T90  CONST_30  C21  C20  C17  O18   180.00   0.0  0
 T90  CONST_31  C23  C22  C21  C20   180.00   0.0  0
 T90  CONST_32  H9   C12  C13  C08   180.00   0.0  0
 T90  CONST_33  H7   C10  C09  C08   180.00   0.0  0
 T90  CONST_34  H10  C13  C08  C09   180.00   0.0  0
 T90  CONST_35  H8   C11  C10  C09   180.00   0.0  0
 T90  CONST_36  H6   C09  C10  C11   180.00   0.0  0
 T90  CONST_37  H16  C20  C17  C16   180.00   0.0  0
 T90  CONST_38  H21  C26  C16  C17   180.00   0.0  0
 T90  CONST_39  H17  C21  C20  C17   180.00   0.0  0
 T90  Var_01    C08  C07  N06  C02    74.61  30.0  2
 T90  Var_02    C13  C08  C07  N06  -130.18  30.0  2
 T90  Var_03    C16  C15  S14  C05  -155.94  30.0  3
 T90  Var_04    C26  C16  C15  S14   -99.27  30.0  3
 T90  Var_05    C20  C17  O18  C19    -2.40  30.0  2
 T90  Var_06    O25  C23  C22  C21    -2.16  30.0  2
 T90  Var_07    H1   C01  C02  N03   126.04  30.0  2
 T90  Var_08    H13  C19  O18  C17  -178.11  30.0  3
 T90  Var_09    H18  C24  C23  C22    59.74  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
 T90  plan-1  C01  0.020
 T90  plan-1  C02  0.020
 T90  plan-1  N03  0.020
 T90  plan-1  N04  0.020
 T90  plan-1  C05  0.020
 T90  plan-1  N06  0.020
 T90  plan-1  C07  0.020
 T90  plan-1  S14  0.020
 T90  plan-2  C07  0.020
 T90  plan-2  C08  0.020
 T90  plan-2  C09  0.020
 T90  plan-2  C10  0.020
 T90  plan-2  C11  0.020
 T90  plan-2  C12  0.020
 T90  plan-2  C13  0.020
 T90  plan-2  H6   0.020
 T90  plan-2  H7   0.020
 T90  plan-2  H8   0.020
 T90  plan-2  H9   0.020
 T90  plan-2  H10  0.020
 T90  plan-3  C15  0.020
 T90  plan-3  C16  0.020
 T90  plan-3  C17  0.020
 T90  plan-3  O18  0.020
 T90  plan-3  C20  0.020
 T90  plan-3  C21  0.020
 T90  plan-3  C22  0.020
 T90  plan-3  C23  0.020
 T90  plan-3  C26  0.020
 T90  plan-3  H16  0.020
 T90  plan-3  H17  0.020
 T90  plan-3  H21  0.020
 T90  plan-4  C22  0.020
 T90  plan-4  C23  0.020
 T90  plan-4  C24  0.020
 T90  plan-4  O25  0.020

