# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 15:09:26 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
#
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
 ZXQ  ZXQ  "{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid"  ligand  36  21  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZXQ
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
 ZXQ  O8   O  O      0  -0.476  33.8095  38.4825  16.1428
 ZXQ  C7   C  C      0   0.553  34.5043  38.4156  17.1436
 ZXQ  C6   C  CH2    0  -0.674  33.9968  37.7792  18.4326
 ZXQ  C3   C  CR5    0  -0.112  33.0464  36.6598  18.1835
 ZXQ  C4   C  CR15   0  -0.240  31.6955  36.6456  18.3559
 ZXQ  C5   C  CR15   0  -0.180  31.0977  35.4057  17.9953
 ZXQ  C1   C  CR15   0  -0.470  32.0078  34.4981  17.5506
 ZXQ  S2   S  S2     0   0.206  33.5959  35.1451  17.5715
 ZXQ  N9   N  NH1    0  -0.658  35.7538  38.9045  17.2163
 ZXQ  C10  C  CH1    0  -0.282  36.3824  39.6284  16.1233
 ZXQ  C11  C  CH2    0  -0.510  35.9420  41.0947  16.0728
 ZXQ  C12  C  C1     0  -0.226  36.2965  41.9306  17.2644
 ZXQ  C13  C  C1     0  -0.245  37.2177  41.7498  18.2091
 ZXQ  B15  B  B      0   0.529  37.9684  39.5557  16.1790
 ZXQ  O27  O  OH1    0  -0.605  38.6076  38.9699  15.1316
 ZXQ  O16  O  O2     0  -0.449  38.7147  40.0986  17.1655
 ZXQ  C14  C  CH1    0   0.022  38.2563  40.6748  18.3844
 ZXQ  C17  C  CH2    0  -0.615  39.4827  41.2322  19.0974
 ZXQ  C18  C  C      0   0.405  39.2678  41.5989  20.5809
 ZXQ  O19  O  OC    -1  -0.602  38.2985  41.0702  21.1624
 ZXQ  O20  O  O      0  -0.609  40.1118  42.3686  21.0777
 ZXQ  H1   H  HCH2   0   0.283  34.8299  37.4584  19.0629
 ZXQ  H2   H  HCH2   0   0.303  33.4726  38.5585  18.9930
 ZXQ  H3   H  HCR5   0   0.260  31.1444  37.4973  18.7306
 ZXQ  H4   H  HCR5   0   0.263  30.0389  35.2016  18.0664
 ZXQ  H5   H  HCR5   0   0.291  31.8332  33.4866  17.2176
 ZXQ  H6   H  HNH1   0   0.409  36.2389  38.8097  18.0935
 ZXQ  H7   H  HCH1   0   0.255  36.0556  39.1552  15.1951
 ZXQ  H8   H  HCH2   0   0.254  36.3524  41.5580  15.1672
 ZXQ  H9   H  HCH2   0   0.252  34.8574  41.1406  15.9399
 ZXQ  H10  H  H      0   0.240  35.6839  42.8209  17.3696
 ZXQ  H11  H  H      0   0.245  37.2365  42.4910  19.0008
 ZXQ  H12  H  HOH1   0   0.485  39.5688  38.9982  15.2004
 ZXQ  H13  H  HCH1   0   0.229  37.8467  39.8801  19.0193
 ZXQ  H14  H  HCH2   0   0.245  40.2733  40.4738  19.0613
 ZXQ  H15  H  HCH2   0   0.224  39.8669  42.0980  18.5502

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
 ZXQ  B15  O27  single    1.360  0.020  1.360
 ZXQ  B15  C10  single    1.589  0.020  1.589
 ZXQ  B15  O16  single    1.351  0.020  1.351
 ZXQ  C11  C10  single    1.532  0.020  1.532
 ZXQ  C11  C12  single    1.498  0.020  1.498
 ZXQ  C10  N9   single    1.454  0.020  1.454
 ZXQ  O16  C14  single    1.424  0.020  1.424
 ZXQ  O8   C7   double    1.220  0.020  1.220
 ZXQ  C5   C4   aromatic  1.423  0.020  1.423
 ZXQ  C5   C1   aromatic  1.360  0.020  1.360
 ZXQ  C4   C3   aromatic  1.362  0.020  1.362
 ZXQ  N9   C7   single    1.344  0.020  1.344
 ZXQ  C7   C6   single    1.525  0.020  1.525
 ZXQ  C12  C13  double    1.332  0.020  1.332
 ZXQ  C14  C13  single    1.505  0.020  1.505
 ZXQ  C14  C17  single    1.524  0.020  1.524
 ZXQ  C1   S2   aromatic  1.715  0.020  1.715
 ZXQ  C3   C6   single    1.489  0.020  1.489
 ZXQ  C3   S2   aromatic  1.724  0.020  1.724
 ZXQ  C17  C18  single    1.543  0.020  1.543
 ZXQ  C18  O20  deloc     1.246  0.020  1.246
 ZXQ  C18  O19  deloc     1.248  0.020  1.248
 ZXQ  C6   H1   single    0.970  0.020  1.090
 ZXQ  C6   H2   single    0.970  0.020  1.090
 ZXQ  C4   H3   single    0.930  0.020  1.080
 ZXQ  C5   H4   single    0.930  0.020  1.080
 ZXQ  C1   H5   single    0.930  0.020  1.080
 ZXQ  N9   H6   single    0.860  0.020  1.020
 ZXQ  C10  H7   single    0.970  0.020  1.090
 ZXQ  C11  H8   single    0.970  0.020  1.090
 ZXQ  C11  H9   single    0.970  0.020  1.090
 ZXQ  C12  H10  single    0.930  0.020  1.080
 ZXQ  C13  H11  single    0.930  0.020  1.080
 ZXQ  O27  H12  single    0.850  0.020  0.980
 ZXQ  C14  H13  single    0.970  0.020  1.090
 ZXQ  C17  H14  single    0.970  0.020  1.090
 ZXQ  C17  H15  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
 ZXQ  N9   C7   C6   114.56  3.000
 ZXQ  C6   C7   O8   121.79  3.000
 ZXQ  N9   C7   O8   123.64  3.000
 ZXQ  H2   C6   H1   106.21  3.000
 ZXQ  H2   C6   C3   108.38  3.000
 ZXQ  H1   C6   C3   111.24  3.000
 ZXQ  H2   C6   C7   107.18  3.000
 ZXQ  H1   C6   C7   110.88  3.000
 ZXQ  C3   C6   C7   112.63  3.000
 ZXQ  S2   C3   C4   110.61  3.000
 ZXQ  S2   C3   C6   121.09  3.000
 ZXQ  C4   C3   C6   128.29  3.000
 ZXQ  H3   C4   C5   124.05  3.000
 ZXQ  H3   C4   C3   122.76  3.000
 ZXQ  C5   C4   C3   113.19  3.000
 ZXQ  H4   C5   C1   123.44  3.000
 ZXQ  H4   C5   C4   124.03  3.000
 ZXQ  C1   C5   C4   112.53  3.000
 ZXQ  H5   C1   S2   120.48  3.000
 ZXQ  H5   C1   C5   128.18  3.000
 ZXQ  S2   C1   C5   111.34  3.000
 ZXQ  C1   S2   C3    92.33  3.000
 ZXQ  H6   N9   C10  119.57  3.000
 ZXQ  H6   N9   C7   117.45  3.000
 ZXQ  C10  N9   C7   122.86  3.000
 ZXQ  H7   C10  B15  107.98  3.000
 ZXQ  H7   C10  C11  107.50  3.000
 ZXQ  B15  C10  C11  109.39  3.000
 ZXQ  H7   C10  N9   107.09  3.000
 ZXQ  C11  C10  N9   112.16  3.000
 ZXQ  B15  C10  N9   112.49  3.000
 ZXQ  H9   C11  H8   104.66  3.000
 ZXQ  H9   C11  C12  107.93  3.000
 ZXQ  H8   C11  C12  109.42  3.000
 ZXQ  H9   C11  C10  109.23  3.000
 ZXQ  H8   C11  C10  108.90  3.000
 ZXQ  C12  C11  C10  116.09  3.000
 ZXQ  H10  C12  C13  115.64  3.000
 ZXQ  H10  C12  C11  113.65  3.000
 ZXQ  C13  C12  C11  130.70  3.000
 ZXQ  H11  C13  C14  113.03  3.000
 ZXQ  H11  C13  C12  115.91  3.000
 ZXQ  C14  C13  C12  131.06  3.000
 ZXQ  O16  B15  O27  118.42  3.000
 ZXQ  O16  B15  C10  123.97  3.000
 ZXQ  O27  B15  C10  117.52  3.000
 ZXQ  H12  O27  B15  113.65  3.000
 ZXQ  C14  O16  B15  127.58  3.000
 ZXQ  H13  C14  C17  107.14  3.000
 ZXQ  H13  C14  O16  108.82  3.000
 ZXQ  C17  C14  O16  106.82  3.000
 ZXQ  H13  C14  C13  109.11  3.000
 ZXQ  C17  C14  C13  110.40  3.000
 ZXQ  O16  C14  C13  114.30  3.000
 ZXQ  H15  C17  H14  106.13  3.000
 ZXQ  H15  C17  C18  109.98  3.000
 ZXQ  H14  C17  C18  107.25  3.000
 ZXQ  H15  C17  C14  109.76  3.000
 ZXQ  H14  C17  C14  108.18  3.000
 ZXQ  C18  C17  C14  115.12  3.000
 ZXQ  O20  C18  O19  127.03  3.000
 ZXQ  O19  C18  C17  117.09  3.000
 ZXQ  O20  C18  C17  115.84  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
 ZXQ  CONST_01  C1   C5   C4   C3      0.00   0.0  0
 ZXQ  CONST_02  C5   C1   S2   C3      0.00   0.0  0
 ZXQ  CONST_03  S2   C1   C5   C4      0.00   0.0  0
 ZXQ  CONST_04  C1   S2   C3   C4      0.00   0.0  0
 ZXQ  CONST_05  S2   C3   C4   C5      0.00   0.0  0
 ZXQ  CONST_06  C5   C4   C3   C6    180.00   0.0  0
 ZXQ  CONST_07  C1   S2   C3   C6    180.00   0.0  0
 ZXQ  CONST_08  H4   C5   C4   C3    180.00   0.0  0
 ZXQ  CONST_09  H5   C1   S2   C3    180.00   0.0  0
 ZXQ  CONST_10  H5   C1   C5   C4    180.00   0.0  0
 ZXQ  CONST_11  H3   C4   C5   C1    180.00   0.0  0
 ZXQ  CONST_12  H4   C5   C1   S2    180.00   0.0  0
 ZXQ  CONST_13  H3   C4   C3   S2    180.00   0.0  0
 ZXQ  CONST_14  C10  N9   C7   O8      0.00   0.0  0
 ZXQ  CONST_15  C10  N9   C7   C6    180.00   0.0  0
 ZXQ  CONST_16  H6   N9   C7   O8    180.00   0.0  0
 ZXQ  CONST_17  H6   N9   C7   C6      0.00   0.0  0
 ZXQ  Var_01    C4   C3   C6   C7   -106.29  30.0  2
 ZXQ  Var_02    S2   C3   C6   C7     72.46  30.0  2
 ZXQ  Var_03    H1   C6   C3   C4    128.53  30.0  2
 ZXQ  Var_04    H2   C6   C3   C4     12.12  30.0  2
 ZXQ  Var_05    H1   C6   C3   S2    -52.73  30.0  2
 ZXQ  Var_06    H2   C6   C3   S2   -169.14  30.0  2
 ZXQ  Var_07    C3   C6   C7   O8     32.46  30.0  3
 ZXQ  Var_08    N9   C7   C6   C3   -148.52  30.0  1
 ZXQ  Var_09    O20  C18  C17  C14  -161.49  30.0  3
 ZXQ  Var_10    O19  C18  C17  C14    20.45  30.0  3
 ZXQ  Var_11    H1   C6   C7   O8    157.84  30.0  3
 ZXQ  Var_12    H2   C6   C7   O8    -86.65  30.0  3
 ZXQ  Var_13    H1   C6   C7   N9    -23.13  30.0  3
 ZXQ  Var_14    H2   C6   C7   N9     92.37  30.0  3
 ZXQ  Var_15    H14  C17  C18  O19   -99.98  30.0  3
 ZXQ  Var_16    H15  C17  C18  O19   145.03  30.0  3
 ZXQ  Var_17    H14  C17  C18  O20    78.09  30.0  3
 ZXQ  Var_18    H15  C17  C18  O20   -36.90  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
 ZXQ  chir_01  C10  B15  C11  N9   positiv
 ZXQ  chir_02  C14  O16  C13  C17  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
 ZXQ  plan-1  C6   0.020
 ZXQ  plan-1  C3   0.020
 ZXQ  plan-1  C4   0.020
 ZXQ  plan-1  C5   0.020
 ZXQ  plan-1  C1   0.020
 ZXQ  plan-1  S2   0.020
 ZXQ  plan-1  H3   0.020
 ZXQ  plan-1  H4   0.020
 ZXQ  plan-1  H5   0.020
 ZXQ  plan-2  O8   0.020
 ZXQ  plan-2  C7   0.020
 ZXQ  plan-2  C6   0.020
 ZXQ  plan-2  N9   0.020
 ZXQ  plan-2  C10  0.020
 ZXQ  plan-2  H6   0.020
 ZXQ  plan-3  C17  0.020
 ZXQ  plan-3  C18  0.020
 ZXQ  plan-3  O19  0.020
 ZXQ  plan-3  O20  0.020

