# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:50:53 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
#
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
 V0W  V0W  1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane  ligand  38  18  .  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_V0W
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
 V0W  C01  C  CH3   0  -0.720  -20.0009  -21.4316   4.1719
 V0W  C02  C  CR6   0   0.110  -18.9235  -21.2611   3.1446
 V0W  C03  C  CR16  0  -0.285  -17.8917  -22.1910   3.0302
 V0W  C04  C  CR16  0  -0.225  -16.9121  -22.0618   2.0590
 V0W  C05  C  CR6   0  -0.201  -16.9591  -20.9824   1.1854
 V0W  C09  C  CH2   0  -0.342  -16.4780  -23.0629  -1.4392
 V0W  C10  C  CH2   0  -0.242  -15.7106  -23.6223  -2.6259
 V0W  C12  C  CH3   0  -0.519  -15.5924  -24.1026  -4.9461
 V0W  C13  C  CH2   0  -0.274  -16.7776  -22.1423  -4.2529
 V0W  C14  C  CH2   0  -0.488  -17.9302  -21.6080  -3.4069
 V0W  C15  C  CH2   0  -0.278  -17.5301  -20.8946  -2.1216
 V0W  C17  C  CR16  0  -0.225  -17.9682  -20.0317   1.2901
 V0W  C18  C  CR16  0  -0.286  -18.9410  -20.1799   2.2649
 V0W  N08  N  N     0  -0.573  -16.4566  -21.6009  -1.4239
 V0W  N11  N  NT    0  -0.408  -16.3886  -23.4982  -3.8994
 V0W  O07  O  OS    0  -0.649  -14.5937  -21.6116   0.2436
 V0W  O16  O  OS    0  -0.651  -15.6407  -19.4419  -0.4617
 V0W  S06  S  S     0   1.368  -15.7769  -20.8507  -0.1265
 V0W  H1   H  HCH3  0   0.256  -20.8308  -22.0120   3.7632
 V0W  H2   H  HCH3  0   0.250  -19.6371  -21.9621   5.0508
 V0W  H3   H  HCH3  0   0.249  -20.4044  -20.4719   4.4922
 V0W  H4   H  HCR6  0   0.261  -17.8471  -23.0295   3.7143
 V0W  H5   H  HCR6  0   0.279  -16.1176  -22.7932   1.9963
 V0W  H6   H  HCH2  0   0.256  -17.5082  -23.4256  -1.4238
 V0W  H7   H  HCH2  0   0.278  -16.0068  -23.4498  -0.5375
 V0W  H8   H  HCH2  0   0.234  -15.5443  -24.6877  -2.4425
 V0W  H9   H  HCH2  0   0.192  -14.7162  -23.1447  -2.6342
 V0W  H10  H  HCH3  0   0.231  -15.3782  -25.1437  -4.6994
 V0W  H11  H  HCH3  0   0.232  -16.1398  -24.0908  -5.8895
 V0W  H12  H  HCH3  0   0.192  -14.6283  -23.5968  -5.1127
 V0W  H13  H  HCH2  0   0.198  -15.9253  -21.4418  -4.2291
 V0W  H14  H  HCH2  0   0.237  -17.1144  -22.1740  -5.2910
 V0W  H15  H  HCH2  0   0.260  -18.4975  -20.8824  -3.9935
 V0W  H16  H  HCH2  0   0.240  -18.6197  -22.4291  -3.2009
 V0W  H17  H  HCH2  0   0.258  -17.1746  -19.8961  -2.3687
 V0W  H18  H  HCH2  0   0.241  -18.4180  -20.7837  -1.4871
 V0W  H19  H  HCR6  0   0.281  -18.0007  -19.1768   0.6281
 V0W  H20  H  HCR6  0   0.262  -19.7249  -19.4369   2.3465

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
 V0W  C12  N11  single    1.447  0.020  1.447
 V0W  C13  N11  single    1.454  0.020  1.454
 V0W  C13  C14  single    1.526  0.020  1.526
 V0W  N11  C10  single    1.448  0.020  1.448
 V0W  C14  C15  single    1.524  0.020  1.524
 V0W  C10  C09  single    1.520  0.020  1.520
 V0W  C15  N08  single    1.462  0.020  1.462
 V0W  C09  N08  single    1.462  0.020  1.462
 V0W  N08  S06  single    1.646  0.020  1.646
 V0W  O16  S06  double    1.455  0.020  1.455
 V0W  S06  O07  double    1.455  0.020  1.455
 V0W  S06  C05  single    1.771  0.020  1.771
 V0W  C05  C17  aromatic  1.390  0.020  1.390
 V0W  C05  C04  aromatic  1.389  0.020  1.389
 V0W  C17  C18  aromatic  1.385  0.020  1.385
 V0W  C04  C03  aromatic  1.386  0.020  1.386
 V0W  C18  C02  aromatic  1.394  0.020  1.394
 V0W  C03  C02  aromatic  1.394  0.020  1.394
 V0W  C02  C01  single    1.498  0.020  1.498
 V0W  C01  H1   single    0.970  0.020  1.090
 V0W  C01  H2   single    0.970  0.020  1.090
 V0W  C01  H3   single    0.970  0.020  1.090
 V0W  C03  H4   single    0.930  0.020  1.080
 V0W  C04  H5   single    0.930  0.020  1.080
 V0W  C09  H6   single    0.970  0.020  1.090
 V0W  C09  H7   single    0.970  0.020  1.090
 V0W  C10  H8   single    0.970  0.020  1.090
 V0W  C10  H9   single    0.970  0.020  1.090
 V0W  C12  H10  single    0.970  0.020  1.090
 V0W  C12  H11  single    0.970  0.020  1.090
 V0W  C12  H12  single    0.970  0.020  1.090
 V0W  C13  H13  single    0.970  0.020  1.090
 V0W  C13  H14  single    0.970  0.020  1.090
 V0W  C14  H15  single    0.970  0.020  1.090
 V0W  C14  H16  single    0.970  0.020  1.090
 V0W  C15  H17  single    0.970  0.020  1.090
 V0W  C15  H18  single    0.970  0.020  1.090
 V0W  C17  H19  single    0.930  0.020  1.080
 V0W  C18  H20  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
 V0W  H3   C01  H2   108.40  3.000
 V0W  H3   C01  H1   107.27  3.000
 V0W  H2   C01  H1   107.28  3.000
 V0W  H3   C01  C02  111.57  3.000
 V0W  H2   C01  C02  111.62  3.000
 V0W  H1   C01  C02  110.51  3.000
 V0W  C18  C02  C03  118.36  3.000
 V0W  C03  C02  C01  120.84  3.000
 V0W  C18  C02  C01  120.79  3.000
 V0W  H4   C03  C04  119.07  3.000
 V0W  H4   C03  C02  119.69  3.000
 V0W  C04  C03  C02  121.25  3.000
 V0W  H5   C04  C05  120.91  3.000
 V0W  H5   C04  C03  119.80  3.000
 V0W  C05  C04  C03  119.29  3.000
 V0W  S06  C05  C17  119.31  3.000
 V0W  C17  C05  C04  120.56  3.000
 V0W  S06  C05  C04  120.06  3.000
 V0W  H7   C09  H6   106.18  3.000
 V0W  H7   C09  N08  109.90  3.000
 V0W  H6   C09  N08  110.22  3.000
 V0W  H7   C09  C10  107.31  3.000
 V0W  H6   C09  C10  111.41  3.000
 V0W  N08  C09  C10  111.64  3.000
 V0W  H9   C10  H8   106.61  3.000
 V0W  H9   C10  N11  112.23  3.000
 V0W  H8   C10  N11  107.59  3.000
 V0W  H9   C10  C09  107.55  3.000
 V0W  H8   C10  C09  107.72  3.000
 V0W  N11  C10  C09  114.76  3.000
 V0W  H12  C12  H11  107.67  3.000
 V0W  H12  C12  H10  107.49  3.000
 V0W  H11  C12  H10  107.72  3.000
 V0W  H12  C12  N11  113.53  3.000
 V0W  H11  C12  N11  110.18  3.000
 V0W  H10  C12  N11  110.05  3.000
 V0W  H14  C13  H13  106.10  3.000
 V0W  H14  C13  N11  106.65  3.000
 V0W  H13  C13  N11  112.33  3.000
 V0W  H14  C13  C14  107.71  3.000
 V0W  H13  C13  C14  110.43  3.000
 V0W  N11  C13  C14  113.18  3.000
 V0W  H16  C14  H15  105.85  3.000
 V0W  H16  C14  C15  111.03  3.000
 V0W  H15  C14  C15  106.17  3.000
 V0W  H16  C14  C13  108.55  3.000
 V0W  H15  C14  C13  109.10  3.000
 V0W  C15  C14  C13  115.67  3.000
 V0W  H18  C15  H17  107.64  3.000
 V0W  H18  C15  N08  111.53  3.000
 V0W  H17  C15  N08  108.16  3.000
 V0W  H18  C15  C14  108.83  3.000
 V0W  H17  C15  C14  108.90  3.000
 V0W  N08  C15  C14  111.67  3.000
 V0W  H19  C17  C18  119.62  3.000
 V0W  H19  C17  C05  121.07  3.000
 V0W  C18  C17  C05  119.31  3.000
 V0W  H20  C18  C17  119.20  3.000
 V0W  H20  C18  C02  119.58  3.000
 V0W  C17  C18  C02  121.22  3.000
 V0W  S06  N08  C15  117.34  3.000
 V0W  S06  N08  C09  118.04  3.000
 V0W  C15  N08  C09  117.85  3.000
 V0W  C13  N11  C12  111.14  3.000
 V0W  C13  N11  C10  114.77  3.000
 V0W  C12  N11  C10  110.04  3.000
 V0W  O16  S06  O07  119.28  3.000
 V0W  O07  S06  N08  107.34  3.000
 V0W  O16  S06  N08  107.37  3.000
 V0W  O07  S06  C05  108.40  3.000
 V0W  O16  S06  C05  107.77  3.000
 V0W  N08  S06  C05  105.93  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
 V0W  CONST_01  C05  C17  C18  C02    0.00   0.0  0
 V0W  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 V0W  CONST_03  C17  C05  C04  C03    0.00   0.0  0
 V0W  CONST_04  C17  C18  C02  C03    0.00   0.0  0
 V0W  CONST_05  C18  C17  C05  C04    0.00   0.0  0
 V0W  CONST_06  C18  C02  C03  C04    0.00   0.0  0
 V0W  CONST_07  C17  C18  C02  C01  180.00   0.0  0
 V0W  CONST_08  C04  C03  C02  C01  180.00   0.0  0
 V0W  CONST_09  S06  C05  C04  C03  180.00   0.0  0
 V0W  CONST_10  S06  C05  C17  C18  180.00   0.0  0
 V0W  CONST_11  H19  C17  C18  C02  180.00   0.0  0
 V0W  CONST_12  H5   C04  C03  C02  180.00   0.0  0
 V0W  CONST_13  H20  C18  C02  C03  180.00   0.0  0
 V0W  CONST_14  H4   C03  C04  C05  180.00   0.0  0
 V0W  Var_01    N08  S06  C05  C04   91.24  30.0  1
 V0W  Var_02    H1   C01  C02  C03  -89.84  30.0  2

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
 V0W  plan-1  C01  0.020
 V0W  plan-1  C02  0.020
 V0W  plan-1  C03  0.020
 V0W  plan-1  C04  0.020
 V0W  plan-1  C05  0.020
 V0W  plan-1  C17  0.020
 V0W  plan-1  C18  0.020
 V0W  plan-1  S06  0.020
 V0W  plan-1  H4   0.020
 V0W  plan-1  H5   0.020
 V0W  plan-1  H19  0.020
 V0W  plan-1  H20  0.020

