# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:15:28 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
#
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
 FT8  FT8  '(4~{S},7~{S},10~{a}~{S})-5-oxidanylidene-4-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]-2,3,4,7,8,9,10,10~{a}-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid'  ligand  50  27  .  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_FT8
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
 FT8  C1   C  CH1    0  -0.238  -3.6028   0.6834   0.6729
 FT8  C10  C  C      0   0.414  -2.8980  -2.4889  -0.8314
 FT8  C11  C  C      0   0.601   1.2576   1.2764   0.6064
 FT8  C12  C  CH1    0  -0.530   2.7307   1.0841   0.2891
 FT8  C13  C  CH2    0  -0.501   3.1718  -0.3077   0.7610
 FT8  C14  C  CR6    0   0.147   4.5774  -0.6411   0.3539
 FT8  C15  C  CR16   0  -0.299   5.6369  -0.4954   1.2451
 FT8  C16  C  CR16   0  -0.245   6.9390  -0.7793   0.8543
 FT8  C17  C  CR16   0  -0.271   7.1996  -1.2111  -0.4394
 FT8  C18  C  CR16   0  -0.241   6.1498  -1.3621  -1.3367
 FT8  C19  C  CR16   0  -0.309   4.8499  -1.0792  -0.9402
 FT8  C2   C  C      0   0.590  -1.3727  -0.1765   0.1604
 FT8  C3   C  CH1    0  -0.197  -0.9845   1.2328  -0.3200
 FT8  C4   C  CH2    0  -0.445  -1.6505   1.5441  -1.6719
 FT8  C5   C  CH2    0  -0.582  -3.0259   2.1876  -1.5802
 FT8  C6   C  CH2    0  -0.444  -4.7020   0.4132   1.7264
 FT8  C7   C  CH2    0  -0.437  -4.7308  -1.0259   2.2179
 FT8  C8   C  CH2    0  -0.477  -4.5049  -1.9445   1.0343
 FT8  C9   C  CH1    0  -0.170  -3.0685  -1.7982   0.5442
 FT8  N1   N  NT     0  -0.451  -2.6508  -0.3960   0.5439
 FT8  N2   N  NH1    0  -0.635   0.4471   1.3036  -0.4624
 FT8  O1   O  OC    -1  -0.623  -2.9956  -3.7332  -0.7854
 FT8  O2   O  O      0  -0.575  -2.7269  -1.7860  -1.8388
 FT8  O3   O  O      0  -0.486  -0.5439  -1.0711   0.1381
 FT8  O4   O  O      0  -0.486   0.8568   1.3803   1.7546
 FT8  S1   S  S2     0   0.008  -4.3672   1.1641  -0.9179
 FT8  S2   S  S2     0  -0.189   3.7108   2.4354   1.0076
 FT8  H1   H  HCH1   0   0.298  -3.0620   1.5665   1.0065
 FT8  H2   H  HCH1   0   0.311   2.9020   1.1721  -0.7869
 FT8  H3   H  HCH2   0   0.263   3.0637  -0.3683   1.8457
 FT8  H4   H  HCH2   0   0.272   2.4777  -1.0372   0.3330
 FT8  H5   H  HCR6   0   0.245   5.4414  -0.1619   2.2570
 FT8  H6   H  HCR6   0   0.253   7.7505  -0.6624   1.5611
 FT8  H7   H  HCR6   0   0.254   8.2137  -1.4319  -0.7464
 FT8  H8   H  HCR6   0   0.254   6.3437  -1.7043  -2.3452
 FT8  H9   H  HCR6   0   0.247   4.0362  -1.2059  -1.6459
 FT8  H10  H  HCH1   0   0.277  -1.2724   1.9906   0.4127
 FT8  H11  H  HCH2   0   0.261  -1.0107   2.2628  -2.1907
 FT8  H12  H  HCH2   0   0.269  -1.6912   0.6425  -2.2841
 FT8  H13  H  HCH2   0   0.267  -2.9647   3.1072  -0.9928
 FT8  H14  H  HCH2   0   0.286  -3.3515   2.4734  -2.5811
 FT8  H15  H  HCH2   0   0.258  -4.5585   1.1039   2.5579
 FT8  H16  H  HCH2   0   0.247  -5.6762   0.6550   1.2981
 FT8  H17  H  HCH2   0   0.225  -3.9569  -1.1987   2.9712
 FT8  H18  H  HCH2   0   0.243  -5.6899  -1.2242   2.6989
 FT8  H19  H  HCH2   0   0.249  -4.6681  -2.9896   1.2952
 FT8  H20  H  HCH2   0   0.223  -5.2211  -1.7042   0.2405
 FT8  H21  H  HCH1   0   0.237  -2.4359  -2.3266   1.2634
 FT8  H22  H  HNH1   0   0.405   0.8376   1.0804  -1.3647
 FT8  H24  H  HSH1   0   0.225   3.4259   2.1752   2.2894

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
 FT8  O2   C10  deloc     1.240  0.020  1.240
 FT8  C8   C7   single    1.515  0.020  1.515
 FT8  C8   C9   single    1.525  0.020  1.525
 FT8  C7   C6   single    1.521  0.020  1.521
 FT8  C10  O1   deloc     1.249  0.020  1.249
 FT8  C10  C9   single    1.549  0.020  1.549
 FT8  C9   N1   single    1.463  0.020  1.463
 FT8  C6   C1   single    1.546  0.020  1.546
 FT8  N1   C1   single    1.445  0.020  1.445
 FT8  N1   C2   single    1.352  0.020  1.352
 FT8  C1   S1   single    1.829  0.020  1.829
 FT8  S1   C5   single    1.813  0.020  1.813
 FT8  O3   C2   double    1.220  0.020  1.220
 FT8  C2   C3   single    1.539  0.020  1.539
 FT8  C5   C4   single    1.521  0.020  1.521
 FT8  C4   C3   single    1.539  0.020  1.539
 FT8  C3   N2   single    1.440  0.020  1.440
 FT8  O4   C11  double    1.221  0.020  1.221
 FT8  N2   C11  single    1.342  0.020  1.342
 FT8  C11  C12  single    1.519  0.020  1.519
 FT8  C13  C12  single    1.534  0.020  1.534
 FT8  C13  C14  single    1.501  0.020  1.501
 FT8  C12  S2   single    1.817  0.020  1.817
 FT8  C14  C15  aromatic  1.392  0.020  1.392
 FT8  C14  C19  aromatic  1.393  0.020  1.393
 FT8  C15  C16  aromatic  1.389  0.020  1.389
 FT8  C19  C18  aromatic  1.388  0.020  1.388
 FT8  C16  C17  aromatic  1.389  0.020  1.389
 FT8  C18  C17  aromatic  1.389  0.020  1.389
 FT8  C1   H1   single    0.970  0.020  1.090
 FT8  C12  H2   single    0.970  0.020  1.090
 FT8  C13  H3   single    0.970  0.020  1.090
 FT8  C13  H4   single    0.970  0.020  1.090
 FT8  C15  H5   single    0.930  0.020  1.080
 FT8  C16  H6   single    0.930  0.020  1.080
 FT8  C17  H7   single    0.930  0.020  1.080
 FT8  C18  H8   single    0.930  0.020  1.080
 FT8  C19  H9   single    0.930  0.020  1.080
 FT8  C3   H10  single    0.970  0.020  1.090
 FT8  C4   H11  single    0.970  0.020  1.090
 FT8  C4   H12  single    0.970  0.020  1.090
 FT8  C5   H13  single    0.970  0.020  1.090
 FT8  C5   H14  single    0.970  0.020  1.090
 FT8  C6   H15  single    0.970  0.020  1.090
 FT8  C6   H16  single    0.970  0.020  1.090
 FT8  C7   H17  single    0.970  0.020  1.090
 FT8  C7   H18  single    0.970  0.020  1.090
 FT8  C8   H19  single    0.970  0.020  1.090
 FT8  C8   H20  single    0.970  0.020  1.090
 FT8  C9   H21  single    0.970  0.020  1.090
 FT8  N2   H22  single    0.860  0.020  1.020
 FT8  S2   H24  single    1.200  0.020  1.300

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
 FT8  H1   C1   S1   105.13  3.000
 FT8  H1   C1   N1   107.83  3.000
 FT8  S1   C1   N1   113.20  3.000
 FT8  H1   C1   C6   106.64  3.000
 FT8  S1   C1   C6   109.96  3.000
 FT8  N1   C1   C6   113.49  3.000
 FT8  O2   C10  O1   127.25  3.000
 FT8  O1   C10  C9   113.77  3.000
 FT8  O2   C10  C9   118.94  3.000
 FT8  O4   C11  N2   123.31  3.000
 FT8  N2   C11  C12  114.97  3.000
 FT8  O4   C11  C12  121.71  3.000
 FT8  H2   C12  S2   104.17  3.000
 FT8  H2   C12  C13  109.31  3.000
 FT8  S2   C12  C13  113.44  3.000
 FT8  H2   C12  C11  110.32  3.000
 FT8  S2   C12  C11  110.26  3.000
 FT8  C13  C12  C11  109.23  3.000
 FT8  H4   C13  H3   106.79  3.000
 FT8  H4   C13  C14  109.87  3.000
 FT8  H3   C13  C14  110.47  3.000
 FT8  H4   C13  C12  107.59  3.000
 FT8  H3   C13  C12  109.11  3.000
 FT8  C14  C13  C12  112.79  3.000
 FT8  C19  C14  C15  118.60  3.000
 FT8  C19  C14  C13  120.33  3.000
 FT8  C15  C14  C13  121.06  3.000
 FT8  H5   C15  C16  119.67  3.000
 FT8  H5   C15  C14  119.53  3.000
 FT8  C16  C15  C14  120.80  3.000
 FT8  H6   C16  C17  120.09  3.000
 FT8  H6   C16  C15  119.80  3.000
 FT8  C17  C16  C15  120.11  3.000
 FT8  H7   C17  C18  120.18  3.000
 FT8  H7   C17  C16  120.24  3.000
 FT8  C18  C17  C16  119.59  3.000
 FT8  H8   C18  C19  119.88  3.000
 FT8  H8   C18  C17  120.05  3.000
 FT8  C19  C18  C17  120.07  3.000
 FT8  H9   C19  C18  119.53  3.000
 FT8  H9   C19  C14  119.64  3.000
 FT8  C18  C19  C14  120.83  3.000
 FT8  O3   C2   N1   121.89  3.000
 FT8  O3   C2   C3   119.65  3.000
 FT8  N1   C2   C3   118.40  3.000
 FT8  H10  C3   N2   107.10  3.000
 FT8  H10  C3   C4   109.56  3.000
 FT8  N2   C3   C4   109.47  3.000
 FT8  H10  C3   C2   111.06  3.000
 FT8  N2   C3   C2   109.06  3.000
 FT8  C4   C3   C2   110.51  3.000
 FT8  H12  C4   H11  107.40  3.000
 FT8  H12  C4   C5   110.47  3.000
 FT8  H11  C4   C5   106.24  3.000
 FT8  H12  C4   C3   110.00  3.000
 FT8  H11  C4   C3   107.26  3.000
 FT8  C5   C4   C3   115.08  3.000
 FT8  H14  C5   H13  106.83  3.000
 FT8  H14  C5   S1   105.21  3.000
 FT8  H13  C5   S1   108.67  3.000
 FT8  H14  C5   C4   108.99  3.000
 FT8  H13  C5   C4   109.74  3.000
 FT8  S1   C5   C4   116.89  3.000
 FT8  H16  C6   H15  106.04  3.000
 FT8  H16  C6   C7   108.64  3.000
 FT8  H15  C6   C7   110.82  3.000
 FT8  H16  C6   C1   109.17  3.000
 FT8  H15  C6   C1   108.38  3.000
 FT8  C7   C6   C1   113.52  3.000
 FT8  H18  C7   H17  106.83  3.000
 FT8  H18  C7   C8   111.42  3.000
 FT8  H17  C7   C8   109.68  3.000
 FT8  H18  C7   C6   109.34  3.000
 FT8  H17  C7   C6   111.02  3.000
 FT8  C8   C7   C6   108.57  3.000
 FT8  H20  C8   H19  106.62  3.000
 FT8  H20  C8   C9   111.21  3.000
 FT8  H19  C8   C9   108.07  3.000
 FT8  H20  C8   C7   109.60  3.000
 FT8  H19  C8   C7   111.85  3.000
 FT8  C9   C8   C7   109.47  3.000
 FT8  H21  C9   N1   107.33  3.000
 FT8  H21  C9   C8   106.68  3.000
 FT8  N1   C9   C8   111.16  3.000
 FT8  H21  C9   C10  107.75  3.000
 FT8  N1   C9   C10  113.32  3.000
 FT8  C8   C9   C10  110.27  3.000
 FT8  C9   N1   C2   115.17  3.000
 FT8  C2   N1   C1   121.79  3.000
 FT8  C9   N1   C1   121.86  3.000
 FT8  H22  N2   C3   117.55  3.000
 FT8  H22  N2   C11  118.32  3.000
 FT8  C3   N2   C11  121.38  3.000
 FT8  C5   S1   C1    99.03  3.000
 FT8  H24  S2   C12   96.85  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
 FT8  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 FT8  CONST_02  C17  C18  C19  C14    0.00   0.0  0
 FT8  CONST_03  C18  C19  C14  C15    0.00   0.0  0
 FT8  CONST_04  C18  C17  C16  C15    0.00   0.0  0
 FT8  CONST_05  C19  C14  C15  C16    0.00   0.0  0
 FT8  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 FT8  CONST_07  C16  C15  C14  C13  180.00   0.0  0
 FT8  CONST_08  C18  C19  C14  C13  180.00   0.0  0
 FT8  CONST_09  H6   C16  C15  C14  180.00   0.0  0
 FT8  CONST_10  H8   C18  C19  C14  180.00   0.0  0
 FT8  CONST_11  H9   C19  C14  C15  180.00   0.0  0
 FT8  CONST_12  H7   C17  C16  C15  180.00   0.0  0
 FT8  CONST_13  H5   C15  C16  C17  180.00   0.0  0
 FT8  CONST_14  C3   N2   C11  C12  180.00   0.0  0
 FT8  CONST_15  O4   C11  N2   C3     0.00   0.0  0
 FT8  CONST_16  H22  N2   C11  C12    0.00   0.0  0
 FT8  Var_01    C8   C7   C6   C1   -40.67  30.0  1
 FT8  Var_02    C9   C8   C7   C6    69.11  30.0  1
 FT8  Var_03    C15  C14  C13  C12   98.80  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
 FT8  chir_01  C1   C6  N1   S1   negativ
 FT8  chir_02  C12  S2  C11  C13  positiv
 FT8  chir_03  C3   N2  C4   C2   negativ
 FT8  chir_04  C9   N1  C8   C10  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
 FT8  plan-1  C13  0.020
 FT8  plan-1  C14  0.020
 FT8  plan-1  C15  0.020
 FT8  plan-1  C16  0.020
 FT8  plan-1  C17  0.020
 FT8  plan-1  C18  0.020
 FT8  plan-1  C19  0.020
 FT8  plan-1  H5   0.020
 FT8  plan-1  H6   0.020
 FT8  plan-1  H7   0.020
 FT8  plan-1  H8   0.020
 FT8  plan-1  H9   0.020
 FT8  plan-2  C11  0.020
 FT8  plan-2  C12  0.020
 FT8  plan-2  C3   0.020
 FT8  plan-2  N2   0.020
 FT8  plan-2  O4   0.020
 FT8  plan-2  H22  0.020
 FT8  plan-3  C1   0.020
 FT8  plan-3  C2   0.020
 FT8  plan-3  C3   0.020
 FT8  plan-3  C9   0.020
 FT8  plan-3  N1   0.020
 FT8  plan-3  O3   0.020
 FT8  plan-4  C10  0.020
 FT8  plan-4  C9   0.020
 FT8  plan-4  O1   0.020
 FT8  plan-4  O2   0.020

