# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:57:28 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-methyl-6-[2-[4-methyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CN[S](=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CN[S]4(=O)=O)cc12
#
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
 D45  D45  '4-methyl-6-[2-[4-methyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide'  ligand  50  28  .  2022-07-24  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_D45
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
 D45  C1   C  CR6   0   0.163   1.8755   0.2167   0.6928
 D45  C2   C  CR16  0  -0.347   2.4850   1.4631   0.8404
 D45  C3   C  CR16  0  -0.230   3.8421   1.5843   0.6233
 D45  C4   C  CR6   0  -0.315   4.6001   0.4802   0.2530
 D45  C5   C  CR6   0   0.512   4.0176  -0.7982   0.0982
 D45  C6   C  CR16  0  -0.415   2.6358  -0.8850   0.3323
 D45  C12  C  CR6   0   0.513  -4.0470   0.7743  -0.2794
 D45  C13  C  CR16  0  -0.430  -2.6542   0.8916  -0.4421
 D45  C14  C  CR6   0   0.168  -1.8042  -0.1958  -0.3366
 D45  N1   N  NT    0  -0.536   4.7551  -1.9008  -0.2392
 D45  C8   C  CH2   0  -0.195   6.0659  -1.7137  -0.8205
 D45  N2   N  NC1   0  -0.701   6.8904  -0.8283  -0.0252
 D45  S1   S  S     0   1.368   6.3201   0.7241  -0.0039
 D45  O1   O  OS    0  -0.659   6.5250   1.2891  -1.3272
 D45  O2   O  OS    0  -0.654   6.9159   1.4013   1.1357
 D45  C9   C  CH2   0  -0.513   0.3908   0.0623   0.8636
 D45  C10  C  CH2   0  -0.515  -0.3225  -0.0111  -0.4958
 D45  C11  C  CR6   0  -0.315  -4.5362  -0.5215  -0.0049
 D45  C15  C  CR16  0  -0.336  -2.3238  -1.4619  -0.0544
 D45  C16  C  CR16  0  -0.233  -3.6830  -1.6142   0.1100
 D45  N3   N  NT    0  -0.536  -4.8650   1.8672  -0.3624
 D45  C17  C  CH2   0  -0.192  -6.2924   1.6793  -0.5164
 D45  N4   N  NC1   0  -0.702  -6.8269   0.7306   0.4367
 D45  S2   S  S     0   1.366  -6.2553  -0.8032   0.1977
 D45  O3   O  OS    0  -0.654  -6.5051  -1.5688   1.4072
 D45  O4   O  OS    0  -0.659  -6.8111  -1.2872  -1.0551
 D45  C18  C  CH3   0  -0.545  -4.3223   3.1561  -0.7292
 D45  H1   H  HCR6  0   0.256   1.9025   2.3291   1.1256
 D45  H2   H  HCR6  0   0.277   4.3192   2.5491   0.7474
 D45  H3   H  HCR6  0   0.276   2.1332  -1.8364   0.2174
 D45  H4   H  HCH3  0   0.240   3.4210  -3.1781  -1.2922
 D45  H5   H  HCH3  0   0.264   4.8671  -3.9331  -0.6171
 D45  H6   H  HCH3  0   0.252   3.5509  -3.4768   0.4493
 D45  H8   H  HCH2  0   0.290   6.5666  -2.6768  -0.8782
 D45  H9   H  HCH2  0   0.274   6.0109  -1.3113  -1.8374
 D45  H10  H  HNC1  0   0.416   7.0624  -1.1779   0.9139
 D45  H11  H  HCH2  0   0.260   0.1763  -0.8434   1.4358
 D45  H12  H  HCH2  0   0.261  -0.0102   0.9015   1.4351
 D45  H13  H  HCH2  0   0.259   0.0908  -0.8407  -1.0743
 D45  H14  H  HCH2  0   0.260  -0.1159   0.9002  -1.0600
 D45  H15  H  HCR6  0   0.255  -1.6672  -2.3184   0.0279
 D45  H16  H  HCR6  0   0.276  -4.0896  -2.5935   0.3304
 D45  H17  H  HCH2  0   0.290  -6.7898   2.6319  -0.3515
 D45  H18  H  HCH2  0   0.275  -6.5535   1.3397  -1.5235
 D45  H19  H  HNC1  0   0.416  -6.7180   1.0252   1.4034
 D45  H20  H  HCH3  0   0.242  -3.9111   3.1688  -1.7425
 D45  H21  H  HCH3  0   0.265  -5.1141   3.8988  -0.6768
 D45  H22  H  HCH3  0   0.254  -3.5397   3.4651  -0.0360
 D45  C7   C  CH3   0  -0.544   4.1064  -3.1770  -0.4397
 D45  H7   H  HCR6  0   0.278  -2.2241   1.8559  -0.6762

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
 D45  O2   S1   double    1.453  0.020  1.453
 D45  O3   S2   double    1.453  0.020  1.453
 D45  S1   N2   single    1.654  0.020  1.654
 D45  S1   O1   double    1.453  0.020  1.453
 D45  S1   C4   single    1.756  0.020  1.756
 D45  S2   N4   single    1.654  0.020  1.654
 D45  S2   O4   double    1.453  0.020  1.453
 D45  S2   C11  single    1.754  0.020  1.754
 D45  N2   C8   single    1.448  0.020  1.448
 D45  N4   C17  single    1.447  0.020  1.447
 D45  C8   N1   single    1.446  0.020  1.446
 D45  C4   C3   aromatic  1.390  0.020  1.390
 D45  C4   C5   aromatic  1.413  0.020  1.413
 D45  C3   C2   aromatic  1.380  0.020  1.380
 D45  C16  C11  aromatic  1.391  0.020  1.391
 D45  C16  C15  aromatic  1.378  0.020  1.378
 D45  C11  C12  aromatic  1.412  0.020  1.412
 D45  C17  N3   single    1.448  0.020  1.448
 D45  N1   C5   single    1.369  0.020  1.369
 D45  N1   C7   single    1.446  0.020  1.446
 D45  C5   C6   aromatic  1.404  0.020  1.404
 D45  C2   C1   aromatic  1.395  0.020  1.395
 D45  C15  C14  aromatic  1.397  0.020  1.397
 D45  C12  N3   single    1.368  0.020  1.368
 D45  C12  C13  aromatic  1.407  0.020  1.407
 D45  N3   C18  single    1.446  0.020  1.446
 D45  C6   C1   aromatic  1.386  0.020  1.386
 D45  C1   C9   single    1.502  0.020  1.502
 D45  C14  C13  aromatic  1.384  0.020  1.384
 D45  C14  C10  single    1.502  0.020  1.502
 D45  C10  C9   single    1.537  0.020  1.537
 D45  C2   H1   single    0.930  0.020  1.080
 D45  C3   H2   single    0.930  0.020  1.080
 D45  C6   H3   single    0.930  0.020  1.080
 D45  C7   H4   single    0.970  0.020  1.090
 D45  C7   H5   single    0.970  0.020  1.090
 D45  C7   H6   single    0.970  0.020  1.090
 D45  C13  H7   single    0.930  0.020  1.080
 D45  C8   H8   single    0.970  0.020  1.090
 D45  C8   H9   single    0.970  0.020  1.090
 D45  N2   H10  single    0.890  0.020  1.040
 D45  C9   H11  single    0.970  0.020  1.090
 D45  C9   H12  single    0.970  0.020  1.090
 D45  C10  H13  single    0.970  0.020  1.090
 D45  C10  H14  single    0.970  0.020  1.090
 D45  C15  H15  single    0.930  0.020  1.080
 D45  C16  H16  single    0.930  0.020  1.080
 D45  C17  H17  single    0.970  0.020  1.090
 D45  C17  H18  single    0.970  0.020  1.090
 D45  N4   H19  single    0.890  0.020  1.040
 D45  C18  H20  single    0.970  0.020  1.090
 D45  C18  H21  single    0.970  0.020  1.090
 D45  C18  H22  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
 D45  C9   C1   C6   119.33  3.000
 D45  C9   C1   C2   120.76  3.000
 D45  C6   C1   C2   119.86  3.000
 D45  H1   C2   C3   120.05  3.000
 D45  H1   C2   C1   120.51  3.000
 D45  C3   C2   C1   119.44  3.000
 D45  H2   C3   C4   119.86  3.000
 D45  H2   C3   C2   119.57  3.000
 D45  C4   C3   C2   120.58  3.000
 D45  S1   C4   C5   120.88  3.000
 D45  C5   C4   C3   121.54  3.000
 D45  S1   C4   C3   117.58  3.000
 D45  N1   C5   C6   121.43  3.000
 D45  C6   C5   C4   116.31  3.000
 D45  N1   C5   C4   122.25  3.000
 D45  H3   C6   C5   119.58  3.000
 D45  H3   C6   C1   118.14  3.000
 D45  C5   C6   C1   122.27  3.000
 D45  N3   C12  C11  122.54  3.000
 D45  N3   C12  C13  121.22  3.000
 D45  C11  C12  C13  116.23  3.000
 D45  H7   C13  C14  118.21  3.000
 D45  H7   C13  C12  119.54  3.000
 D45  C14  C13  C12  122.24  3.000
 D45  C15  C14  C10  119.98  3.000
 D45  C10  C14  C13  120.08  3.000
 D45  C15  C14  C13  119.92  3.000
 D45  C8   N1   C7   117.73  3.000
 D45  C7   N1   C5   120.24  3.000
 D45  C8   N1   C5   118.90  3.000
 D45  H9   C8   H8   107.42  3.000
 D45  H9   C8   N2   108.31  3.000
 D45  H8   C8   N2   107.98  3.000
 D45  H9   C8   N1   112.04  3.000
 D45  H8   C8   N1   108.92  3.000
 D45  N2   C8   N1   112.00  3.000
 D45  H10  N2   S1   111.66  3.000
 D45  H10  N2   C8   113.17  3.000
 D45  S1   N2   C8   112.62  3.000
 D45  O2   S1   O1   118.36  3.000
 D45  O1   S1   N2   107.73  3.000
 D45  O2   S1   N2   107.82  3.000
 D45  O1   S1   C4   108.98  3.000
 D45  N2   S1   C4   102.08  3.000
 D45  O2   S1   C4   110.58  3.000
 D45  H12  C9   H11  106.92  3.000
 D45  H12  C9   C10  109.22  3.000
 D45  H11  C9   C10  109.42  3.000
 D45  H12  C9   C1   110.09  3.000
 D45  H11  C9   C1   109.80  3.000
 D45  C10  C9   C1   111.28  3.000
 D45  H14  C10  H13  106.78  3.000
 D45  H14  C10  C9   109.24  3.000
 D45  H13  C10  C9   109.21  3.000
 D45  H14  C10  C14  110.13  3.000
 D45  H13  C10  C14  109.63  3.000
 D45  C9   C10  C14  111.72  3.000
 D45  S2   C11  C16  117.74  3.000
 D45  C16  C11  C12  121.62  3.000
 D45  S2   C11  C12  120.63  3.000
 D45  H15  C15  C16  120.14  3.000
 D45  H15  C15  C14  120.45  3.000
 D45  C16  C15  C14  119.42  3.000
 D45  H16  C16  C15  119.65  3.000
 D45  H16  C16  C11  119.79  3.000
 D45  C15  C16  C11  120.56  3.000
 D45  C18  N3   C17  117.31  3.000
 D45  C18  N3   C12  120.22  3.000
 D45  C17  N3   C12  119.50  3.000
 D45  H18  C17  H17  107.59  3.000
 D45  H18  C17  N4   108.34  3.000
 D45  H17  C17  N4   107.79  3.000
 D45  H18  C17  N3   111.92  3.000
 D45  H17  C17  N3   108.73  3.000
 D45  N4   C17  N3   112.28  3.000
 D45  H19  N4   S2   111.66  3.000
 D45  H19  N4   C17  113.38  3.000
 D45  S2   N4   C17  112.64  3.000
 D45  O4   S2   O3   118.44  3.000
 D45  O4   S2   N4   107.53  3.000
 D45  O3   S2   N4   107.99  3.000
 D45  O4   S2   C11  109.19  3.000
 D45  N4   S2   C11  101.91  3.000
 D45  O3   S2   C11  110.44  3.000
 D45  H22  C18  H21  107.38  3.000
 D45  H22  C18  H20  108.42  3.000
 D45  H21  C18  H20  108.10  3.000
 D45  H22  C18  N3   111.15  3.000
 D45  H21  C18  N3   108.87  3.000
 D45  H20  C18  N3   112.74  3.000
 D45  H6   C7   H5   107.36  3.000
 D45  H6   C7   H4   108.42  3.000
 D45  H5   C7   H4   108.09  3.000
 D45  H6   C7   N1   111.00  3.000
 D45  H5   C7   N1   108.82  3.000
 D45  H4   C7   N1   112.96  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
 D45  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 D45  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 D45  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 D45  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 D45  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 D45  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 D45  CONST_07  C15  C16  C11  C12    0.00   0.0  0
 D45  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 D45  CONST_09  C16  C11  C12  C13    0.00   0.0  0
 D45  CONST_10  C16  C15  C14  C13    0.00   0.0  0
 D45  CONST_11  C11  C16  C15  C14    0.00   0.0  0
 D45  CONST_12  C11  C12  C13  C14    0.00   0.0  0
 D45  CONST_13  C9   C1   C2   C3   180.00   0.0  0
 D45  CONST_14  C9   C1   C6   C5   180.00   0.0  0
 D45  CONST_15  C10  C14  C13  C12  180.00   0.0  0
 D45  CONST_16  C16  C15  C14  C10  180.00   0.0  0
 D45  CONST_17  H2   C3   C2   C1   180.00   0.0  0
 D45  CONST_18  H3   C6   C1   C2   180.00   0.0  0
 D45  CONST_19  H1   C2   C3   C4   180.00   0.0  0
 D45  CONST_20  H16  C16  C11  C12  180.00   0.0  0
 D45  CONST_21  H15  C15  C14  C13  180.00   0.0  0
 D45  CONST_22  H7   C13  C12  C11  180.00   0.0  0
 D45  Var_01    N2   S1   C4   C3   165.85  30.0  1
 D45  Var_02    C8   N2   S1   C4    44.59  30.0  1
 D45  Var_03    C8   N1   C5   C4   -17.93  30.0  1
 D45  Var_04    N2   C8   N1   C5    51.78  30.0  1
 D45  Var_05    N4   S2   C11  C12  -16.26  30.0  1
 D45  Var_06    N4   C17  N3   C12   48.89  30.0  1
 D45  Var_07    C17  N3   C12  C13  165.03  30.0  1
 D45  Var_08    S1   N2   C8   N1   -66.57  30.0  1
 D45  Var_09    C17  N4   S2   C11   46.38  30.0  1
 D45  Var_10    S2   N4   C17  N3   -65.74  30.0  1
 D45  Var_11    C14  C10  C9   C1   178.75  30.0  2
 D45  Var_12    C10  C9   C1   C2   101.04  30.0  2
 D45  Var_13    C9   C10  C14  C13   99.26  30.0  2
 D45  Var_14    H4   C7   N1   C5    64.61  30.0  3
 D45  Var_15    H20  C18  N3   C12   63.64  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
 D45  plan-1  C1   0.020
 D45  plan-1  C2   0.020
 D45  plan-1  C3   0.020
 D45  plan-1  C4   0.020
 D45  plan-1  C5   0.020
 D45  plan-1  C6   0.020
 D45  plan-1  N1   0.020
 D45  plan-1  S1   0.020
 D45  plan-1  C9   0.020
 D45  plan-1  H1   0.020
 D45  plan-1  H2   0.020
 D45  plan-1  H3   0.020
 D45  plan-2  C12  0.020
 D45  plan-2  C13  0.020
 D45  plan-2  C14  0.020
 D45  plan-2  C10  0.020
 D45  plan-2  C11  0.020
 D45  plan-2  C15  0.020
 D45  plan-2  C16  0.020
 D45  plan-2  N3   0.020
 D45  plan-2  S2   0.020
 D45  plan-2  H15  0.020
 D45  plan-2  H16  0.020
 D45  plan-2  H7   0.020
 D45  plan-3  C8   0.020
 D45  plan-3  N2   0.020
 D45  plan-3  S1   0.020
 D45  plan-3  H10  0.020
 D45  plan-4  C17  0.020
 D45  plan-4  N4   0.020
 D45  plan-4  S2   0.020
 D45  plan-4  H19  0.020

