# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:49:07 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(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
 FDT  FDT  '(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid'  ligand  27  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FDT
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
 FDT  C1    C  C1     0  -0.043  -1.6028  -0.5404  -1.2908
 FDT  C2    C  C      0   0.002  -1.3182  -0.1623  -0.0097
 FDT  C3    C  C1     0   0.106  -2.4942  -0.1247   0.8326
 FDT  C5    C  CH1    0  -0.534   0.0039   0.3209   0.5040
 FDT  S6    S  S2     0   0.049   1.4434  -0.5645  -0.2473
 FDT  O7    O  O      0  -0.435  -2.5817   0.3555   1.9481
 FDT  N8    N  NH1    0  -0.667  -0.8937  -0.5650  -2.4288
 FDT  C9    C  C      0   0.226   0.3858  -0.1591  -2.7568
 FDT  C10   C  CR5    0   0.216   0.1939   0.1249   1.9688
 FDT  C11   C  C1     0  -0.505   1.4230  -0.0730  -1.9169
 FDT  C12   C  C      0   0.419   0.5453   0.1400  -4.2539
 FDT  O13   O  OC    -1  -0.570   1.6386   0.5836  -4.6286
 FDT  C14   C  CR15   0  -0.078   0.5526   1.0357   2.9265
 FDT  O15   O  O      0  -0.595  -0.4584  -0.1195  -4.9471
 FDT  N16   N  N      0  -0.304   0.0955  -1.0818   2.5592
 FDT  N17   N  N      0  -0.111   0.3532  -0.9588   3.8163
 FDT  N18   N  NR5    0  -0.248   0.6318   0.3103   4.0531
 FDT  C19   C  CH3    0  -0.514   0.9156   0.7674   5.3950
 FDT  H1    H  H      0   0.288  -2.6257  -0.8501  -1.4746
 FDT  H3    H  H      0   0.174  -3.3890  -0.5736   0.3595
 FDT  H5    H  HCH1   0   0.319   0.1556   1.3758   0.2682
 FDT  HN8   H  HNH1   0   0.409  -1.4318  -0.7417  -3.2700
 FDT  H11   H  H      0   0.281   2.3660   0.2794  -2.3117
 FDT  H14   H  HCR5   0   0.305   0.7392   2.0956   2.8907
 FDT  H191  H  HCH3   0   0.269   0.0063   1.1155   5.8809
 FDT  H192  H  HCH3   0   0.273   1.3372  -0.0554   5.9643
 FDT  H193  H  HCH3   0   0.269   1.6346   1.5800   5.3546

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
 FDT  C1   C2    double    1.366  0.020  1.366
 FDT  C1   N8    single    1.341  0.020  1.341
 FDT  C1   H1    single    0.930  0.020  1.080
 FDT  C2   C3    single    1.447  0.020  1.447
 FDT  C2   C5    single    1.498  0.020  1.498
 FDT  C3   O7    double    1.218  0.020  1.218
 FDT  C3   H3    single    0.930  0.020  1.080
 FDT  C5   S6    single    1.849  0.020  1.849
 FDT  C5   C10   single    1.490  0.020  1.490
 FDT  C5   H5    single    0.970  0.020  1.090
 FDT  S6   C11   single    1.741  0.020  1.741
 FDT  N8   C9    single    1.382  0.020  1.382
 FDT  N8   HN8   single    0.860  0.020  1.020
 FDT  C9   C11   double    1.337  0.020  1.337
 FDT  C9   C12   single    1.535  0.020  1.535
 FDT  C10  C14   aromatic  1.369  0.020  1.369
 FDT  C10  N16   aromatic  1.347  0.020  1.347
 FDT  C11  H11   single    0.930  0.020  1.080
 FDT  C12  O13   deloc     1.238  0.020  1.238
 FDT  C12  O15   deloc     1.247  0.020  1.247
 FDT  C14  N18   aromatic  1.342  0.020  1.342
 FDT  C14  H14   single    0.930  0.020  1.080
 FDT  N16  N17   aromatic  1.289  0.020  1.289
 FDT  N17  N18   aromatic  1.321  0.020  1.321
 FDT  N18  C19   single    1.446  0.020  1.446
 FDT  C19  H191  single    0.970  0.020  1.090
 FDT  C19  H192  single    0.970  0.020  1.090
 FDT  C19  H193  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
 FDT  H1    C1   N8    110.47  3.000
 FDT  H1    C1   C2    115.76  3.000
 FDT  N8    C1   C2    133.70  3.000
 FDT  C5    C2   C3    120.61  3.000
 FDT  C5    C2   C1    126.50  3.000
 FDT  C3    C2   C1    112.57  3.000
 FDT  H3    C3   O7    119.56  3.000
 FDT  H3    C3   C2    113.42  3.000
 FDT  O7    C3   C2    127.00  3.000
 FDT  H5    C5   C10   108.77  3.000
 FDT  H5    C5   S6    105.47  3.000
 FDT  C10   C5   S6    103.72  3.000
 FDT  H5    C5   C2    111.11  3.000
 FDT  C10   C5   C2    114.02  3.000
 FDT  S6    C5   C2    113.15  3.000
 FDT  C11   S6   C5    104.20  3.000
 FDT  HN8   N8   C9    110.22  3.000
 FDT  HN8   N8   C1    115.25  3.000
 FDT  C9    N8   C1    133.29  3.000
 FDT  C12   C9   C11   121.29  3.000
 FDT  C12   C9   N8    112.64  3.000
 FDT  C11   C9   N8    126.02  3.000
 FDT  N16   C10  C14   107.97  3.000
 FDT  N16   C10  C5    122.64  3.000
 FDT  C14   C10  C5    129.30  3.000
 FDT  H11   C11  C9    117.91  3.000
 FDT  H11   C11  S6    115.60  3.000
 FDT  C9    C11  S6    126.39  3.000
 FDT  O15   C12  O13   128.11  3.000
 FDT  O15   C12  C9    114.70  3.000
 FDT  O13   C12  C9    117.18  3.000
 FDT  H14   C14  N18   123.34  3.000
 FDT  H14   C14  C10   132.59  3.000
 FDT  N18   C14  C10   104.06  3.000
 FDT  N17   N16  C10   109.11  3.000
 FDT  N18   N17  N16   107.98  3.000
 FDT  C19   N18  N17   120.77  3.000
 FDT  C19   N18  C14   128.30  3.000
 FDT  N17   N18  C14   110.88  3.000
 FDT  H193  C19  H192  109.24  3.000
 FDT  H193  C19  H191  109.30  3.000
 FDT  H192  C19  H191  109.44  3.000
 FDT  H193  C19  N18   109.39  3.000
 FDT  H192  C19  N18   108.86  3.000
 FDT  H191  C19  N18   110.58  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
 FDT  CONST_01  N17   N18  C14  C10    0.00   0.0  0
 FDT  CONST_02  N18   N17  N16  C10    0.00   0.0  0
 FDT  CONST_03  N17   N16  C10  C14    0.00   0.0  0
 FDT  CONST_04  N16   N17  N18  C14    0.00   0.0  0
 FDT  CONST_05  N18   C14  C10  N16    0.00   0.0  0
 FDT  CONST_06  N18   C14  C10  C5   180.00   0.0  0
 FDT  CONST_07  N17   N16  C10  C5   180.00   0.0  0
 FDT  CONST_08  C19   N18  C14  C10  180.00   0.0  0
 FDT  CONST_09  C19   N18  N17  N16  180.00   0.0  0
 FDT  CONST_10  H14   C14  C10  C5     0.00   0.0  0
 FDT  Var_01    H191  C19  N18  C14   84.90  30.0  2

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
 FDT  chir_01  C5  C2  S6  C10  positiv

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
 FDT  plan-1  C5   0.020
 FDT  plan-1  C10  0.020
 FDT  plan-1  C14  0.020
 FDT  plan-1  N16  0.020
 FDT  plan-1  N17  0.020
 FDT  plan-1  N18  0.020
 FDT  plan-1  C19  0.020
 FDT  plan-1  H14  0.020
 FDT  plan-2  C1   0.020
 FDT  plan-2  N8   0.020
 FDT  plan-2  C9   0.020
 FDT  plan-2  HN8  0.020
 FDT  plan-3  C9   0.020
 FDT  plan-3  C12  0.020
 FDT  plan-3  O13  0.020
 FDT  plan-3  O15  0.020
 FDT  plan-4  C2   0.020
 FDT  plan-4  C3   0.020
 FDT  plan-4  O7   0.020
 FDT  plan-4  H3   0.020

