# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:49:21 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2
#
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
 17O  17O  '(7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid'  ligand  31  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_17O
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
 17O  OAC  O  O     0  -0.441  -5.8023  -0.4808   0.2617
 17O  CAN  C  C     0   0.534  -5.0401   0.4169  -0.0065
 17O  OAB  O  OH1   0  -0.582  -5.4126   1.5958  -0.4620
 17O  CAP  C  C     0   0.299  -3.5664   0.2839   0.1800
 17O  NAK  N  NH1   0  -0.691  -3.2160  -0.9847   0.6036
 17O  CAE  C  C1    0  -0.040  -2.0769  -1.6944   0.5021
 17O  CAF  C  C1    0  -0.476  -2.7424   1.3253  -0.0057
 17O  SAM  S  S2    0   0.089  -1.0419   1.3634   0.3278
 17O  CAS  C  CH1   0  -0.537  -0.3619  -0.1161  -0.5476
 17O  CAO  C  C     0   0.009  -0.8379  -1.4193   0.0121
 17O  CAD  C  C1    0   0.114   0.0028  -2.5999  -0.0684
 17O  OAA  O  O     0  -0.423   1.0644  -2.6955  -0.6518
 17O  CAQ  C  CR5   0   0.342   1.1163   0.0872  -0.4538
 17O  NAJ  N  N     0  -0.286   1.7255   0.0214   0.7191
 17O  NAT  N  N     0  -0.323   2.9968   0.2588   0.4372
 17O  CAI  C  CH2   0  -0.368   4.0713   0.3613   1.3897
 17O  SAL  S  S2    0  -0.006   5.5629   0.3728   0.3376
 17O  CAH  C  CH2   0  -0.639   4.6414   0.8113  -1.1881
 17O  CAR  C  CR55  0   0.498   3.2275   0.4975  -0.8620
 17O  CAG  C  CR15  0  -0.583   2.0097   0.4026  -1.4932
 17O  H1   H  HOH1  0   0.497  -6.3787   1.6372  -0.5307
 17O  H2   H  HNH1  0   0.426  -4.0045  -1.5280   0.9261
 17O  H5   H  H     0   0.311  -3.1553   2.2664  -0.3408
 17O  H6   H  HCH1  0   0.330  -0.6683   0.0004  -1.5887
 17O  H8   H  H     0   0.181  -0.4209  -3.4797   0.4525
 17O  H9   H  HCH2  0   0.293   3.9842   1.2732   1.9801
 17O  H10  H  HCH2  0   0.300   4.7772   1.8654  -1.4321
 17O  H11  H  HCH2  0   0.306   5.0248   0.2128  -2.0130
 17O  H12  H  HCR5  0   0.268   1.7912   0.5144  -2.5420
 17O  H13  H  HCH2  0   0.301   4.0936  -0.5023   2.0512
 17O  H3   H  H     0   0.298  -2.2320  -2.7038   0.8651

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
 17O  OAC  CAN  double    1.208  0.020  1.208
 17O  CAN  CAP  single    1.491  0.020  1.491
 17O  OAB  CAN  single    1.318  0.020  1.318
 17O  OAB  H1   single    0.850  0.020  0.980
 17O  CAP  CAF  double    1.341  0.020  1.341
 17O  CAP  NAK  single    1.383  0.020  1.383
 17O  NAK  CAE  single    1.346  0.020  1.346
 17O  NAK  H2   single    0.860  0.020  1.020
 17O  CAE  CAO  double    1.360  0.020  1.360
 17O  CAF  SAM  single    1.733  0.020  1.733
 17O  CAF  H5   single    0.930  0.020  1.080
 17O  SAM  CAS  single    1.849  0.020  1.849
 17O  CAS  CAO  single    1.496  0.020  1.496
 17O  CAS  CAQ  single    1.495  0.020  1.495
 17O  CAS  H6   single    0.970  0.020  1.090
 17O  CAO  CAD  single    1.452  0.020  1.452
 17O  CAD  OAA  double    1.215  0.020  1.215
 17O  CAD  H8   single    0.930  0.020  1.080
 17O  CAQ  CAG  aromatic  1.406  0.020  1.406
 17O  NAJ  NAT  aromatic  1.324  0.020  1.324
 17O  NAJ  CAQ  aromatic  1.323  0.020  1.323
 17O  NAT  CAR  aromatic  1.341  0.020  1.341
 17O  CAI  NAT  single    1.440  0.020  1.440
 17O  CAI  SAL  single    1.825  0.020  1.825
 17O  CAI  H9   single    0.970  0.020  1.090
 17O  CAI  H13  single    0.970  0.020  1.090
 17O  SAL  CAH  single    1.836  0.020  1.836
 17O  CAH  H10  single    0.970  0.020  1.090
 17O  CAH  H11  single    0.970  0.020  1.090
 17O  CAR  CAG  aromatic  1.375  0.020  1.375
 17O  CAR  CAH  single    1.485  0.020  1.485
 17O  CAG  H12  single    0.930  0.020  1.080
 17O  CAE  H3   single    0.930  0.020  1.080

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
 17O  CAP  CAN  OAB  113.72  3.000
 17O  OAB  CAN  OAC  124.29  3.000
 17O  CAP  CAN  OAC  121.97  3.000
 17O  H1   OAB  CAN  110.14  3.000
 17O  CAF  CAP  NAK  126.81  3.000
 17O  NAK  CAP  CAN  111.75  3.000
 17O  CAF  CAP  CAN  121.38  3.000
 17O  H2   NAK  CAE  113.64  3.000
 17O  H2   NAK  CAP  113.16  3.000
 17O  CAE  NAK  CAP  132.47  3.000
 17O  H3   CAE  CAO  116.06  3.000
 17O  H3   CAE  NAK  110.16  3.000
 17O  CAO  CAE  NAK  133.73  3.000
 17O  H5   CAF  SAM  114.53  3.000
 17O  H5   CAF  CAP  118.97  3.000
 17O  SAM  CAF  CAP  126.40  3.000
 17O  CAS  SAM  CAF  104.61  3.000
 17O  H6   CAS  CAQ  108.84  3.000
 17O  H6   CAS  CAO  111.13  3.000
 17O  CAQ  CAS  CAO  114.18  3.000
 17O  H6   CAS  SAM  105.25  3.000
 17O  CAQ  CAS  SAM  103.01  3.000
 17O  CAO  CAS  SAM  113.76  3.000
 17O  CAD  CAO  CAS  120.22  3.000
 17O  CAD  CAO  CAE  112.52  3.000
 17O  CAS  CAO  CAE  126.92  3.000
 17O  H8   CAD  OAA  119.86  3.000
 17O  H8   CAD  CAO  113.49  3.000
 17O  OAA  CAD  CAO  126.63  3.000
 17O  CAG  CAQ  NAJ  111.95  3.000
 17O  NAJ  CAQ  CAS  120.27  3.000
 17O  CAG  CAQ  CAS  127.75  3.000
 17O  NAT  NAJ  CAQ  104.15  3.000
 17O  CAR  NAT  CAI  120.00  3.000
 17O  CAI  NAT  NAJ  126.07  3.000
 17O  CAR  NAT  NAJ  113.80  3.000
 17O  H13  CAI  H9   109.66  3.000
 17O  H13  CAI  SAL  109.79  3.000
 17O  H9   CAI  SAL  111.85  3.000
 17O  H13  CAI  NAT  111.16  3.000
 17O  H9   CAI  NAT  111.01  3.000
 17O  SAL  CAI  NAT  103.24  3.000
 17O  CAH  SAL  CAI   94.03  3.000
 17O  H11  CAH  H10  108.54  3.000
 17O  H11  CAH  CAR  112.68  3.000
 17O  H10  CAH  CAR  111.84  3.000
 17O  CAR  CAH  SAL  104.19  3.000
 17O  H11  CAH  SAL  108.76  3.000
 17O  H10  CAH  SAL  110.76  3.000
 17O  CAG  CAR  CAH  139.23  3.000
 17O  CAH  CAR  NAT  114.48  3.000
 17O  CAG  CAR  NAT  106.26  3.000
 17O  H12  CAG  CAR  128.28  3.000
 17O  H12  CAG  CAQ  127.88  3.000
 17O  CAR  CAG  CAQ  103.82  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
 17O  CONST_01  NAT  CAR  CAG  CAQ    0.00   0.0  0
 17O  CONST_02  CAR  NAT  NAJ  CAQ    0.00   0.0  0
 17O  CONST_03  CAG  CAR  NAT  NAJ    0.00   0.0  0
 17O  CONST_04  CAR  CAG  CAQ  NAJ    0.00   0.0  0
 17O  CONST_05  CAG  CAQ  NAJ  NAT    0.00   0.0  0
 17O  CONST_06  CAR  CAG  CAQ  CAS  180.00   0.0  0
 17O  CONST_07  NAT  NAJ  CAQ  CAS  180.00   0.0  0
 17O  CONST_08  H12  CAG  CAQ  CAS    0.00   0.0  0
 17O  CONST_09  H1   OAB  CAN  CAP  180.00   0.0  0
 17O  Var_01    SAL  CAI  NAT  NAJ  169.60  30.0  1
 17O  Var_02    SAL  CAH  CAR  NAT   12.03  30.0  1
 17O  Var_03    CAR  CAH  SAL  CAI  -17.28  30.0  1

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
 17O  chir_01  CAS  SAM  CAO  CAQ  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
 17O  plan-1  CAP  0.020
 17O  plan-1  NAK  0.020
 17O  plan-1  CAE  0.020
 17O  plan-1  H2   0.020
 17O  plan-2  CAS  0.020
 17O  plan-2  CAQ  0.020
 17O  plan-2  NAJ  0.020
 17O  plan-2  NAT  0.020
 17O  plan-2  CAI  0.020
 17O  plan-2  CAH  0.020
 17O  plan-2  CAR  0.020
 17O  plan-2  CAG  0.020
 17O  plan-2  H12  0.020
 17O  plan-3  OAC  0.020
 17O  plan-3  CAN  0.020
 17O  plan-3  OAB  0.020
 17O  plan-3  CAP  0.020
 17O  plan-3  H1   0.020
 17O  plan-4  CAO  0.020
 17O  plan-4  CAD  0.020
 17O  plan-4  OAA  0.020
 17O  plan-4  H8   0.020

