# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:01:23 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CNC(=O)c2sc(N)nc2C1
#
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
 39U  39U  2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one  ligand  27  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_39U
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
 39U  C13  C  CH3   0  -0.649  -2.1235   2.2150  -0.9629
 39U  C01  C  CR5   0  -0.432   0.5628  -0.6688   0.0743
 39U  C02  C  CR5   0   0.394   0.2707   0.5854   0.5315
 39U  N03  N  N     0  -0.453   1.3285   1.4308   0.6495
 39U  S04  S  S2    0   0.194   2.2726  -0.8198  -0.1823
 39U  C05  C  CR5   0   0.289   2.4427   0.8419   0.3017
 39U  C06  C  C     0   0.485  -0.3334  -1.8121  -0.0727
 39U  N07  N  NH1   0  -0.627  -1.6172  -1.4881  -0.3558
 39U  C08  C  CH2   0  -0.521  -1.0945   0.9946   0.9833
 39U  C09  C  CT    0  -0.070  -2.1911   0.9562  -0.1005
 39U  O10  O  O     0  -0.491   0.0566  -2.9667   0.0677
 39U  N11  N  NH2   0  -0.813   3.6455   1.4359   0.3432
 39U  C12  C  CH2   0  -0.295  -1.9882  -0.2522  -1.0245
 39U  C14  C  CH3   0  -0.656  -3.5474   0.8649   0.5954
 39U  H1   H  HCH3  0   0.230  -1.1359   2.3366  -1.4139
 39U  H2   H  HCH3  0   0.231  -2.8541   2.1772  -1.7741
 39U  H3   H  HCH3  0   0.233  -2.3308   3.1073  -0.3699
 39U  H4   H  HNH1  0   0.396  -2.2547  -2.2658  -0.4360
 39U  H5   H  HCH2  0   0.263  -1.3901   0.3269   1.7982
 39U  H6   H  HCH2  0   0.261  -1.0435   1.9972   1.4114
 39U  H7   H  HNH2  0   0.409   3.6611   2.4392   0.4324
 39U  H8   H  HNH2  0   0.412   4.4267   1.0318  -0.1444
 39U  H9   H  HCH2  0   0.253  -1.2283  -0.0140  -1.7738
 39U  H10  H  HCH2  0   0.268  -2.9122  -0.4430  -1.5713
 39U  H11  H  HCH3  0   0.230  -4.3654   0.9275  -0.1251
 39U  H12  H  HCH3  0   0.229  -3.6462  -0.0780   1.1374
 39U  H13  H  HCH3  0   0.231  -3.6767   1.6744   1.3168

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
 39U  N11  C05  single    1.342  0.020  1.342
 39U  N03  C05  aromatic  1.307  0.020  1.307
 39U  N03  C02  aromatic  1.359  0.020  1.359
 39U  C05  S04  aromatic  1.739  0.020  1.739
 39U  C08  C02  single    1.495  0.020  1.495
 39U  C08  C09  single    1.542  0.020  1.542
 39U  C02  C01  aromatic  1.366  0.020  1.366
 39U  S04  C01  aromatic  1.736  0.020  1.736
 39U  C13  C09  single    1.527  0.020  1.527
 39U  C01  C06  single    1.460  0.020  1.460
 39U  C09  C14  single    1.527  0.020  1.527
 39U  C09  C12  single    1.535  0.020  1.535
 39U  C06  O10  double    1.227  0.020  1.227
 39U  C06  N07  single    1.354  0.020  1.354
 39U  C12  N07  single    1.453  0.020  1.453
 39U  C13  H1   single    0.970  0.020  1.090
 39U  C13  H2   single    0.970  0.020  1.090
 39U  C13  H3   single    0.970  0.020  1.090
 39U  N07  H4   single    0.890  0.020  1.040
 39U  C08  H5   single    0.970  0.020  1.090
 39U  C08  H6   single    0.970  0.020  1.090
 39U  N11  H7   single    0.890  0.020  1.040
 39U  N11  H8   single    0.890  0.020  1.040
 39U  C12  H9   single    0.970  0.020  1.090
 39U  C12  H10  single    0.970  0.020  1.090
 39U  C14  H11  single    0.970  0.020  1.090
 39U  C14  H12  single    0.970  0.020  1.090
 39U  C14  H13  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
 39U  H3   C13  H2   107.75  3.000
 39U  H3   C13  H1   107.76  3.000
 39U  H2   C13  H1   107.58  3.000
 39U  H3   C13  C09  111.02  3.000
 39U  H2   C13  C09  111.17  3.000
 39U  H1   C13  C09  111.39  3.000
 39U  C06  C01  S04  121.44  3.000
 39U  C06  C01  C02  128.40  3.000
 39U  S04  C01  C02  109.87  3.000
 39U  C08  C02  N03  120.94  3.000
 39U  C08  C02  C01  123.19  3.000
 39U  N03  C02  C01  115.69  3.000
 39U  C05  N03  C02  111.10  3.000
 39U  C05  S04  C01   88.40  3.000
 39U  N11  C05  S04  121.27  3.000
 39U  S04  C05  N03  114.90  3.000
 39U  N11  C05  N03  123.80  3.000
 39U  O10  C06  N07  123.41  3.000
 39U  N07  C06  C01  114.56  3.000
 39U  O10  C06  C01  122.03  3.000
 39U  H4   N07  C12  117.24  3.000
 39U  H4   N07  C06  115.55  3.000
 39U  C12  N07  C06  122.81  3.000
 39U  H6   C08  H5   106.32  3.000
 39U  H6   C08  C09  109.37  3.000
 39U  H5   C08  C09  108.43  3.000
 39U  H6   C08  C02  109.11  3.000
 39U  H5   C08  C02  107.74  3.000
 39U  C09  C08  C02  115.48  3.000
 39U  C14  C09  C12  110.16  3.000
 39U  C12  C09  C08  110.41  3.000
 39U  C14  C09  C08  108.23  3.000
 39U  C12  C09  C13  107.65  3.000
 39U  C14  C09  C13  110.23  3.000
 39U  C08  C09  C13  110.17  3.000
 39U  H8   N11  H7   115.54  3.000
 39U  H8   N11  C05  120.22  3.000
 39U  H7   N11  C05  117.22  3.000
 39U  H10  C12  H9   106.46  3.000
 39U  H10  C12  C09  109.13  3.000
 39U  H9   C12  C09  109.45  3.000
 39U  H10  C12  N07  107.35  3.000
 39U  H9   C12  N07  108.85  3.000
 39U  C09  C12  N07  115.24  3.000
 39U  H13  C14  H12  107.54  3.000
 39U  H13  C14  H11  107.75  3.000
 39U  H12  C14  H11  108.02  3.000
 39U  H13  C14  C09  111.21  3.000
 39U  H12  C14  C09  110.99  3.000
 39U  H11  C14  C09  111.17  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
 39U  CONST_01  N03  C05  S04  C01    0.00   0.0  0
 39U  CONST_02  S04  C05  N03  C02    0.00   0.0  0
 39U  CONST_03  N11  C05  S04  C01  180.00   0.0  0
 39U  CONST_04  N11  C05  N03  C02  180.00   0.0  0
 39U  Var_01    H11  C14  C09  C13   54.21  30.0  3
 39U  Var_02    H1   C13  C09  C14  175.97  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
 39U  plan-1  C01  0.020
 39U  plan-1  C06  0.020
 39U  plan-1  N07  0.020
 39U  plan-1  O10  0.020
 39U  plan-1  C12  0.020
 39U  plan-1  H4   0.020
 39U  plan-2  C05  0.020
 39U  plan-2  N11  0.020
 39U  plan-2  H7   0.020
 39U  plan-2  H8   0.020
 39U  plan-3  C01  0.020
 39U  plan-3  C02  0.020
 39U  plan-3  N03  0.020
 39U  plan-3  S04  0.020
 39U  plan-3  C05  0.020
 39U  plan-3  C06  0.020
 39U  plan-3  C08  0.020
 39U  plan-3  N11  0.020

