# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:48:50 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=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
 INM  INM  '4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide'  ligand  36  21  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INM
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
 INM  N01   N  N     -1  -0.636   0.4112  -0.2999   1.8781
 INM  C02   C  C1     0  -0.070   1.7154   0.0161   1.4797
 INM  S03   S  S      0   1.399  -0.8302   0.5057   1.1436
 INM  O04   O  OS     0  -0.638  -2.0729  -0.1924   1.4143
 INM  O05   O  OS     0  -0.620  -0.7708   1.9317   1.4015
 INM  C06   C  C      0   0.170   2.0572   0.2454   0.1933
 INM  N07   N  NH2    0  -0.855   3.3649   0.4321  -0.2481
 INM  C08   C  CH2    0  -0.322   0.1817  -0.9413   3.1714
 INM  C09   C  CH2    0  -0.485   0.1356   0.0346   4.3390
 INM  C10   C  CH2    0  -0.123  -0.0110  -0.7164   5.6482
 INM  O11   O  O2     0  -0.485  -0.0395   0.2038   6.7089
 INM  C12   C  CH3    0  -0.398  -0.1826  -0.4242   7.9573
 INM  C13   C  CR15   0  -0.151   1.1942   0.0204  -2.2174
 INM  C14   C  CR5    0   0.329   1.0218   0.1889  -0.8175
 INM  C15   C  CR5    0  -0.606  -0.3137   0.2099  -0.4893
 INM  S16   S  S2     0   0.407  -1.3652   0.0304  -1.8193
 INM  C17   C  CR5    0  -0.447  -0.0023  -0.0797  -2.8553
 INM  S18   S  S      0   1.378  -0.2771  -0.2977  -4.5764
 INM  N19   N  NC2    0  -0.879   0.2402  -1.8369  -4.8087
 INM  O20   O  OS     0  -0.644  -1.7144  -0.1426  -4.7398
 INM  O21   O  OS     0  -0.644   0.6290   0.5553  -5.3217
 INM  HC21  H  H      0   0.305   2.4588   0.0002   2.2666
 INM  H71   H  HNH2   0   0.378   4.0447   0.3997   0.4980
 INM  H72   H  HNH2   0   0.381   3.4912   1.2876  -0.7720
 INM  H81   H  HCH2   0   0.279   0.9925  -1.6589   3.2997
 INM  H82   H  HCH2   0   0.284  -0.7370  -1.5254   3.1108
 INM  H91   H  HCH2   0   0.242  -0.7029   0.7252   4.2171
 INM  H92   H  HCH2   0   0.248   1.0517   0.6317   4.3551
 INM  H101  H  HCH2   0   0.201   0.8246  -1.4220   5.7693
 INM  H102  H  HCH2   0   0.200  -0.9311  -1.3199   5.6322
 INM  H121  H  HCH3   0   0.234  -0.1924   0.3477   8.7257
 INM  H122  H  HCH3   0   0.204  -1.1173  -0.9938   8.0260
 INM  H123  H  HCH3   0   0.204   0.6445  -1.1131   8.1684
 INM  H131  H  HCR5   0   0.308   2.1535  -0.0482  -2.7100
 INM  H191  H  HNC2   0   0.428   0.5440  -1.9971  -5.7641
 INM  H192  H  HNC2   0   0.424  -0.4307  -2.5393  -4.5152

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
 INM  N01  C02   single    1.400  0.020  1.400
 INM  N01  S03   single    1.652  0.020  1.652
 INM  N01  C08   single    1.462  0.020  1.462
 INM  C02  C06   double    1.351  0.020  1.351
 INM  C02  HC21  single    0.930  0.020  1.080
 INM  S03  O04   double    1.451  0.020  1.451
 INM  S03  O05   double    1.450  0.020  1.450
 INM  S03  C15   single    1.738  0.020  1.738
 INM  C06  N07   single    1.393  0.020  1.393
 INM  C06  C14   single    1.448  0.020  1.448
 INM  N07  H71   single    0.890  0.020  1.040
 INM  N07  H72   single    0.890  0.020  1.040
 INM  C08  C09   single    1.522  0.020  1.522
 INM  C08  H81   single    0.970  0.020  1.090
 INM  C08  H82   single    0.970  0.020  1.090
 INM  C09  C10   single    1.516  0.020  1.516
 INM  C09  H91   single    0.970  0.020  1.090
 INM  C09  H92   single    0.970  0.020  1.090
 INM  C10  O11   single    1.404  0.020  1.404
 INM  C10  H101  single    0.970  0.020  1.090
 INM  C10  H102  single    0.970  0.020  1.090
 INM  O11  C12   single    1.405  0.020  1.405
 INM  C12  H121  single    0.970  0.020  1.090
 INM  C12  H122  single    0.970  0.020  1.090
 INM  C12  H123  single    0.970  0.020  1.090
 INM  C13  C14   aromatic  1.421  0.020  1.421
 INM  C13  C17   aromatic  1.360  0.020  1.360
 INM  C13  H131  single    0.930  0.020  1.080
 INM  C14  C15   aromatic  1.375  0.020  1.375
 INM  C15  S16   aromatic  1.705  0.020  1.705
 INM  S16  C17   aromatic  1.715  0.020  1.715
 INM  C17  S18   single    1.757  0.020  1.757
 INM  S18  N19   single    1.640  0.020  1.640
 INM  S18  O20   double    1.455  0.020  1.455
 INM  S18  O21   double    1.451  0.020  1.451
 INM  N19  H191  single    0.890  0.020  1.040
 INM  N19  H192  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
 INM  C08   N01  S03   119.30  3.000
 INM  C08   N01  C02   119.81  3.000
 INM  S03   N01  C02   117.61  3.000
 INM  HC21  C02  C06   121.40  3.000
 INM  HC21  C02  N01   115.44  3.000
 INM  C06   C02  N01   123.04  3.000
 INM  C15   S03  O05   108.79  3.000
 INM  C15   S03  O04   110.37  3.000
 INM  O05   S03  O04   118.36  3.000
 INM  C15   S03  N01    96.40  3.000
 INM  O05   S03  N01   111.69  3.000
 INM  O04   S03  N01   109.03  3.000
 INM  C14   C06  N07   117.09  3.000
 INM  C14   C06  C02   118.51  3.000
 INM  N07   C06  C02   124.21  3.000
 INM  H72   N07  H71   109.02  3.000
 INM  H72   N07  C06   113.26  3.000
 INM  H71   N07  C06   113.18  3.000
 INM  H82   C08  H81   106.29  3.000
 INM  H82   C08  C09   111.13  3.000
 INM  H81   C08  C09   110.74  3.000
 INM  H82   C08  N01   108.56  3.000
 INM  H81   C08  N01   106.03  3.000
 INM  C09   C08  N01   113.71  3.000
 INM  H92   C09  H91   107.42  3.000
 INM  H92   C09  C10   109.79  3.000
 INM  H91   C09  C10   109.57  3.000
 INM  H92   C09  C08   109.63  3.000
 INM  H91   C09  C08   110.04  3.000
 INM  C10   C09  C08   110.34  3.000
 INM  H102  C10  H101  106.54  3.000
 INM  H102  C10  O11   110.69  3.000
 INM  H101  C10  O11   110.64  3.000
 INM  H102  C10  C09   109.87  3.000
 INM  H101  C10  C09   109.83  3.000
 INM  O11   C10  C09   109.24  3.000
 INM  C12   O11  C10   112.35  3.000
 INM  H123  C12  H122  107.72  3.000
 INM  H123  C12  H121  108.43  3.000
 INM  H122  C12  H121  108.44  3.000
 INM  H123  C12  O11   112.02  3.000
 INM  H122  C12  O11   112.00  3.000
 INM  H121  C12  O11   108.12  3.000
 INM  H131  C13  C17   124.25  3.000
 INM  H131  C13  C14   124.37  3.000
 INM  C17   C13  C14   111.36  3.000
 INM  C15   C14  C13   110.78  3.000
 INM  C15   C14  C06   121.81  3.000
 INM  C13   C14  C06   127.28  3.000
 INM  S16   C15  C14   114.27  3.000
 INM  S16   C15  S03   124.58  3.000
 INM  C14   C15  S03   121.02  3.000
 INM  C17   S16  C15    89.31  3.000
 INM  S18   C17  S16   118.39  3.000
 INM  S18   C17  C13   127.34  3.000
 INM  S16   C17  C13   114.27  3.000
 INM  O21   S18  O20   119.78  3.000
 INM  O21   S18  N19   106.38  3.000
 INM  O20   S18  N19   113.31  3.000
 INM  O21   S18  C17   109.44  3.000
 INM  O20   S18  C17   104.56  3.000
 INM  N19   S18  C17   101.88  3.000
 INM  H192  N19  H191  111.15  3.000
 INM  H192  N19  S18   113.58  3.000
 INM  H191  N19  S18   112.07  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
 INM  CONST_01  S16   C15  C14  C13     0.00   0.0  0
 INM  CONST_02  C15   S16  C17  C13     0.00   0.0  0
 INM  CONST_03  S16   C17  C13  C14     0.00   0.0  0
 INM  CONST_04  C17   S16  C15  C14     0.00   0.0  0
 INM  CONST_05  C17   C13  C14  C15     0.00   0.0  0
 INM  CONST_06  S18   C17  C13  C14   180.00   0.0  0
 INM  CONST_07  S18   C17  S16  C15   180.00   0.0  0
 INM  CONST_08  H131  C13  C14  C06     0.00   0.0  0
 INM  Var_01    C14   C06  C02  N01     1.31  30.0  1
 INM  Var_02    C14   C15  S03  N01   -36.07  30.0  1
 INM  Var_03    C13   C14  C06  C02  -160.75  30.0  1
 INM  Var_04    N19   S18  C17  C13    69.94  30.0  2
 INM  Var_05    H71   N07  C06  C02    -1.27  30.0  2
 INM  Var_06    C10   C09  C08  N01  -176.17  30.0  3
 INM  Var_07    H191  N19  S18  C17  -154.35  30.0  3
 INM  Var_08    O11   C10  C09  C08   179.50  30.0  3
 INM  Var_09    H121  C12  O11  C10   179.78  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 INM  chir_01  N01  C08  S03  C02  negativ

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
 INM  plan-1  S03   0.020
 INM  plan-1  C06   0.020
 INM  plan-1  C13   0.020
 INM  plan-1  C14   0.020
 INM  plan-1  C15   0.020
 INM  plan-1  S16   0.020
 INM  plan-1  C17   0.020
 INM  plan-1  S18   0.020
 INM  plan-1  H131  0.020

