# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 22:11:48 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Sc1ccccc1NC(N)=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
 ZQM  ZQM  N-{2-[(propan-2-yl)sulfanyl]phenyl}urea  ligand  28  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQM
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
 ZQM  C10  C  CR6   0   0.390  28.5858  -46.2374  -2.0863
 ZQM  C01  C  CH3   0  -0.653  23.8104  -45.6930  -0.6799
 ZQM  C02  C  CH1   0  -0.345  25.1586  -45.2501  -1.2278
 ZQM  C03  C  CH3   0  -0.637  25.2352  -45.3983  -2.7348
 ZQM  S04  S  S2    0  -0.024  26.4258  -46.2543  -0.3496
 ZQM  C05  C  CR6   0  -0.202  27.9417  -45.6094  -1.0046
 ZQM  C06  C  CR16  0  -0.226  28.5168  -44.4924  -0.4063
 ZQM  C07  C  CR16  0  -0.265  29.7110  -43.9691  -0.8729
 ZQM  C08  C  CR16  0  -0.253  30.3497  -44.5943  -1.9353
 ZQM  C09  C  CR16  0  -0.291  29.8041  -45.7188  -2.5319
 ZQM  N11  N  NH1   0  -0.752  28.0178  -47.3783  -2.6429
 ZQM  C12  C  C     0   0.652  28.0185  -47.7025  -3.9830
 ZQM  N13  N  NH2   0  -0.840  27.2365  -48.7724  -4.2740
 ZQM  O14  O  O     0  -0.500  28.6335  -47.0777  -4.8306
 ZQM  H1   H  HCH3  0   0.243  23.7463  -45.5651   0.4008
 ZQM  H2   H  HCH3  0   0.247  23.0179  -45.0977  -1.1349
 ZQM  H3   H  HCH3  0   0.233  23.6167  -46.7408  -0.9149
 ZQM  H4   H  HCH1  0   0.272  25.3412  -44.2100  -0.9488
 ZQM  H5   H  HCH3  0   0.240  24.4658  -44.7787  -3.2002
 ZQM  H6   H  HCH3  0   0.242  26.1974  -45.0747  -3.1309
 ZQM  H7   H  HCH3  0   0.226  25.0659  -46.4320  -3.0395
 ZQM  H8   H  HCR6  0   0.263  28.0110  -44.0308   0.4323
 ZQM  H9   H  HCR6  0   0.256  30.1434  -43.0949  -0.4051
 ZQM  H10  H  HCR6  0   0.259  31.2943  -44.2119  -2.3003
 ZQM  H11  H  HCR6  0   0.268  30.3361  -46.2007  -3.3370
 ZQM  H12  H  HNH1  0   0.398  27.2835  -47.7878  -2.0792
 ZQM  H13  H  HNH2  0   0.400  27.3209  -49.1659  -5.1959
 ZQM  H14  H  HNH2  0   0.401  26.9352  -49.4095  -3.5553

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
 ZQM  O14  C12  double    1.219  0.020  1.219
 ZQM  N13  C12  single    1.357  0.020  1.357
 ZQM  C12  N11  single    1.379  0.020  1.379
 ZQM  N11  C10  single    1.391  0.020  1.391
 ZQM  C03  C02  single    1.516  0.020  1.516
 ZQM  C09  C10  aromatic  1.397  0.020  1.397
 ZQM  C09  C08  aromatic  1.385  0.020  1.385
 ZQM  C10  C05  aromatic  1.407  0.020  1.407
 ZQM  C08  C07  aromatic  1.388  0.020  1.388
 ZQM  C05  S04  single    1.773  0.020  1.773
 ZQM  C05  C06  aromatic  1.392  0.020  1.392
 ZQM  C02  S04  single    1.840  0.020  1.840
 ZQM  C02  C01  single    1.521  0.020  1.521
 ZQM  C07  C06  aromatic  1.385  0.020  1.385
 ZQM  C01  H1   single    0.970  0.020  1.090
 ZQM  C01  H2   single    0.970  0.020  1.090
 ZQM  C01  H3   single    0.970  0.020  1.090
 ZQM  C02  H4   single    0.970  0.020  1.090
 ZQM  C03  H5   single    0.970  0.020  1.090
 ZQM  C03  H6   single    0.970  0.020  1.090
 ZQM  C03  H7   single    0.970  0.020  1.090
 ZQM  C06  H8   single    0.930  0.020  1.080
 ZQM  C07  H9   single    0.930  0.020  1.080
 ZQM  C08  H10  single    0.930  0.020  1.080
 ZQM  C09  H11  single    0.930  0.020  1.080
 ZQM  N11  H12  single    0.890  0.020  1.040
 ZQM  N13  H13  single    0.890  0.020  1.040
 ZQM  N13  H14  single    0.890  0.020  1.040

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
 ZQM  N11  C10  C09  122.21  3.000
 ZQM  C09  C10  C05  118.61  3.000
 ZQM  N11  C10  C05  119.14  3.000
 ZQM  H3   C01  H2   107.78  3.000
 ZQM  H3   C01  H1   108.41  3.000
 ZQM  H2   C01  H1   107.87  3.000
 ZQM  H3   C01  C02  111.06  3.000
 ZQM  H2   C01  C02  109.56  3.000
 ZQM  H1   C01  C02  112.02  3.000
 ZQM  H4   C02  S04  106.42  3.000
 ZQM  H4   C02  C03  109.79  3.000
 ZQM  S04  C02  C03  112.72  3.000
 ZQM  H4   C02  C01  109.48  3.000
 ZQM  S04  C02  C01  106.23  3.000
 ZQM  C03  C02  C01  111.98  3.000
 ZQM  H7   C03  H6   108.48  3.000
 ZQM  H7   C03  H5   108.02  3.000
 ZQM  H6   C03  H5   107.39  3.000
 ZQM  H7   C03  C02  111.25  3.000
 ZQM  H6   C03  C02  112.14  3.000
 ZQM  H5   C03  C02  109.42  3.000
 ZQM  C05  S04  C02  102.36  3.000
 ZQM  C06  C05  S04  119.11  3.000
 ZQM  C06  C05  C10  119.98  3.000
 ZQM  S04  C05  C10  120.88  3.000
 ZQM  H8   C06  C07  120.18  3.000
 ZQM  H8   C06  C05  118.83  3.000
 ZQM  C07  C06  C05  120.99  3.000
 ZQM  H9   C07  C08  120.73  3.000
 ZQM  H9   C07  C06  120.29  3.000
 ZQM  C08  C07  C06  118.97  3.000
 ZQM  H10  C08  C09  119.03  3.000
 ZQM  H10  C08  C07  120.03  3.000
 ZQM  C09  C08  C07  120.93  3.000
 ZQM  H11  C09  C08  119.35  3.000
 ZQM  H11  C09  C10  120.15  3.000
 ZQM  C08  C09  C10  120.50  3.000
 ZQM  H12  N11  C12  116.51  3.000
 ZQM  H12  N11  C10  113.91  3.000
 ZQM  C12  N11  C10  125.57  3.000
 ZQM  O14  C12  N13  123.07  3.000
 ZQM  N13  C12  N11  113.18  3.000
 ZQM  O14  C12  N11  123.73  3.000
 ZQM  H14  N13  H13  115.58  3.000
 ZQM  H14  N13  C12  121.24  3.000
 ZQM  H13  N13  C12  117.17  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
 ZQM  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 ZQM  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 ZQM  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 ZQM  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 ZQM  CONST_05  C09  C10  C05  C06     0.00   0.0  0
 ZQM  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 ZQM  CONST_07  C09  C10  C05  S04   180.00   0.0  0
 ZQM  CONST_08  C07  C06  C05  S04   180.00   0.0  0
 ZQM  CONST_09  N11  C10  C05  C06   180.00   0.0  0
 ZQM  CONST_10  N11  C10  C09  C08   180.00   0.0  0
 ZQM  CONST_11  H10  C08  C09  C10   180.00   0.0  0
 ZQM  CONST_12  H8   C06  C05  C10   180.00   0.0  0
 ZQM  CONST_13  H11  C09  C10  C05   180.00   0.0  0
 ZQM  CONST_14  H9   C07  C06  C05   180.00   0.0  0
 ZQM  CONST_17  H12  N11  C10  C05     0.00   0.0  0
 ZQM  CONST_18  O14  C12  N11  C10     0.00   0.0  0
 ZQM  CONST_19  N13  C12  N11  C10   180.00   0.0  0
 ZQM  CONST_20  H13  N13  C12  O14     0.00   0.0  0
 ZQM  Var_01    C06  C05  S04  C02    86.49  30.0  1
 ZQM  Var_02    H4   C02  S04  C05   -60.92  30.0  2
 ZQM  Var_03    H5   C03  C02  C01    60.54  30.0  3
 ZQM  Var_04    H1   C01  C02  C03  -178.67  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
 ZQM  plan-1  C10  0.020
 ZQM  plan-1  S04  0.020
 ZQM  plan-1  C05  0.020
 ZQM  plan-1  C06  0.020
 ZQM  plan-1  C07  0.020
 ZQM  plan-1  C08  0.020
 ZQM  plan-1  C09  0.020
 ZQM  plan-1  N11  0.020
 ZQM  plan-1  H8   0.020
 ZQM  plan-1  H9   0.020
 ZQM  plan-1  H10  0.020
 ZQM  plan-1  H11  0.020
 ZQM  plan-2  C10  0.020
 ZQM  plan-2  N11  0.020
 ZQM  plan-2  C12  0.020
 ZQM  plan-2  N13  0.020
 ZQM  plan-2  O14  0.020
 ZQM  plan-2  H12  0.020
 ZQM  plan-2  H13  0.020
 ZQM  plan-2  H14  0.020

