# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:33:11 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO
#
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
 4SY  4SY  'tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate'  ligand  47  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4SY
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
 4SY  CAV  C  CR6   0   0.073   0.3611   0.3790   0.5480
 4SY  CAK  C  CR16  0  -0.291   1.2680   0.5867   1.5798
 4SY  CAI  C  CR16  0  -0.325   2.6171   0.3244   1.4036
 4SY  CAJ  C  CR16  0  -0.261   0.8370  -0.0951  -0.6727
 4SY  CAH  C  CR16  0  -0.326   2.1843  -0.3570  -0.8489
 4SY  CAT  C  CR6   0   0.100   3.1024  -0.1535   0.1853
 4SY  CAU  C  CR5   0  -0.133   4.5239  -0.4279   0.0017
 4SY  CAM  C  CR15  0   0.016   5.1310  -1.1649  -0.9994
 4SY  CAL  C  CR15  0  -0.099   5.6075  -0.0097   0.8013
 4SY  NAN  N  N     0  -0.277   6.7578  -0.4478   0.3293
 4SY  NAX  N  NR5   0  -0.265   6.4497  -1.1484  -0.7576
 4SY  CAA  C  CH3   0  -0.507   7.4921  -1.7649  -1.5430
 4SY  CAD  C  CH3   0  -0.669  -5.8935  -0.6361  -1.0967
 4SY  CAY  C  CT    0   0.183  -5.2932  -1.5814  -0.0630
 4SY  CAB  C  CH3   0  -0.671  -5.9358  -1.4017   1.3073
 4SY  CAC  C  CH3   0  -0.658  -5.4578  -3.0249  -0.5217
 4SY  OAQ  O  O2    0  -0.501  -3.8496  -1.4212   0.0071
 4SY  OAE  O  O     0  -0.515  -3.8392   0.7284   0.7397
 4SY  N    N  NH1   0  -0.673  -1.9281  -0.3895   0.3241
 4SY  CA   C  CH1   0  -0.231  -1.0992   0.7051   0.7460
 4SY  C    C  C     0   0.530  -1.4186   1.9588  -0.0803
 4SY  O    O  O     0  -0.460  -1.6341   1.9205  -1.2734
 4SY  NAO  N  NH1   0  -0.370  -1.3189   3.0863   0.6434
 4SY  OAG  O  OH1   0  -0.541  -1.6281   4.2838   0.0730
 4SY  H1   H  HCR6  0   0.259   0.9188   0.9500   2.5388
 4SY  H2   H  HCR6  0   0.252   3.2942   0.4833   2.2332
 4SY  H3   H  HCR6  0   0.262   0.1575  -0.2477  -1.5018
 4SY  H4   H  HCR6  0   0.252   2.5259  -0.7108  -1.8136
 4SY  H5   H  HCR5  0   0.293   4.7200  -1.6966  -1.8425
 4SY  H6   H  HCR5  0   0.260   5.5854   0.5995   1.6927
 4SY  H7   H  HCH3  0   0.261   8.1016  -1.0078  -2.0331
 4SY  H8   H  HCH3  0   0.263   8.1254  -2.3767  -0.9050
 4SY  H9   H  HCH3  0   0.259   7.0371  -2.3963  -2.3003
 4SY  H10  H  HCH3  0   0.235  -6.9431  -0.8930  -1.2456
 4SY  H11  H  HCH3  0   0.245  -5.8466   0.4052  -0.7851
 4SY  H12  H  HCH3  0   0.236  -5.3894  -0.7350  -2.0595
 4SY  H13  H  HCH3  0   0.235  -6.9851  -1.6925   1.2451
 4SY  H14  H  HCH3  0   0.236  -5.4591  -2.0412   2.0519
 4SY  H15  H  HCH3  0   0.247  -5.8945  -0.3722   1.6557
 4SY  H16  H  HCH3  0   0.238  -4.9910  -3.1928  -1.4933
 4SY  H17  H  HCH3  0   0.238  -5.0226  -3.7224   0.1955
 4SY  H18  H  HCH3  0   0.231  -6.5178  -3.2608  -0.6154
 4SY  H19  H  HNH1  0   0.407  -1.4986  -1.2717   0.0961
 4SY  H20  H  HCH1  0   0.291  -1.2605   0.9180   1.8090
 4SY  H21  H  HNH1  0   0.416  -1.3509   3.0817   1.6529
 4SY  H22  H  HOH1  0   0.479  -0.7853   4.6889  -0.1687
 4SY  CAR  C  C     0   0.779  -3.2733  -0.2860   0.3837

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
 4SY  CAB  CAY  single    1.524  0.020  1.524
 4SY  CAD  CAY  single    1.524  0.020  1.524
 4SY  CAY  CAC  single    1.524  0.020  1.524
 4SY  CAY  OAQ  single    1.454  0.020  1.454
 4SY  OAG  NAO  single    1.362  0.020  1.362
 4SY  OAQ  CAR  single    1.328  0.020  1.328
 4SY  NAO  C    single    1.343  0.020  1.343
 4SY  O    C    double    1.213  0.020  1.213
 4SY  OAE  CAR  double    1.215  0.020  1.215
 4SY  C    CA   single    1.535  0.020  1.535
 4SY  CAR  N    single    1.350  0.020  1.350
 4SY  N    CA   single    1.436  0.020  1.436
 4SY  CA   CAV  single    1.509  0.020  1.509
 4SY  CAV  CAK  aromatic  1.389  0.020  1.389
 4SY  CAV  CAJ  aromatic  1.393  0.020  1.393
 4SY  CAK  CAI  aromatic  1.386  0.020  1.386
 4SY  CAJ  CAH  aromatic  1.384  0.020  1.384
 4SY  CAI  CAT  aromatic  1.396  0.020  1.396
 4SY  CAH  CAT  aromatic  1.398  0.020  1.398
 4SY  CAT  CAU  single    1.459  0.020  1.459
 4SY  CAU  CAL  aromatic  1.410  0.020  1.410
 4SY  CAU  CAM  aromatic  1.384  0.020  1.384
 4SY  CAL  NAN  aromatic  1.318  0.020  1.318
 4SY  CAM  NAX  aromatic  1.341  0.020  1.341
 4SY  NAN  NAX  aromatic  1.329  0.020  1.329
 4SY  NAX  CAA  single    1.443  0.020  1.443
 4SY  CAK  H1   single    0.930  0.020  1.080
 4SY  CAI  H2   single    0.930  0.020  1.080
 4SY  CAJ  H3   single    0.930  0.020  1.080
 4SY  CAH  H4   single    0.930  0.020  1.080
 4SY  CAM  H5   single    0.930  0.020  1.080
 4SY  CAL  H6   single    0.930  0.020  1.080
 4SY  CAA  H7   single    0.970  0.020  1.090
 4SY  CAA  H8   single    0.970  0.020  1.090
 4SY  CAA  H9   single    0.970  0.020  1.090
 4SY  CAD  H10  single    0.970  0.020  1.090
 4SY  CAD  H11  single    0.970  0.020  1.090
 4SY  CAD  H12  single    0.970  0.020  1.090
 4SY  CAB  H13  single    0.970  0.020  1.090
 4SY  CAB  H14  single    0.970  0.020  1.090
 4SY  CAB  H15  single    0.970  0.020  1.090
 4SY  CAC  H16  single    0.970  0.020  1.090
 4SY  CAC  H17  single    0.970  0.020  1.090
 4SY  CAC  H18  single    0.970  0.020  1.090
 4SY  N    H19  single    0.860  0.020  1.020
 4SY  CA   H20  single    0.970  0.020  1.090
 4SY  NAO  H21  single    0.890  0.020  1.040
 4SY  OAG  H22  single    0.850  0.020  0.980

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
 4SY  CA   CAV  CAJ  121.26  3.000
 4SY  CAJ  CAV  CAK  118.59  3.000
 4SY  CA   CAV  CAK  120.12  3.000
 4SY  H1   CAK  CAI  119.34  3.000
 4SY  H1   CAK  CAV  119.81  3.000
 4SY  CAI  CAK  CAV  120.85  3.000
 4SY  H2   CAI  CAT  120.11  3.000
 4SY  H2   CAI  CAK  118.93  3.000
 4SY  CAT  CAI  CAK  120.96  3.000
 4SY  H3   CAJ  CAH  119.14  3.000
 4SY  H3   CAJ  CAV  120.29  3.000
 4SY  CAH  CAJ  CAV  120.57  3.000
 4SY  H4   CAH  CAT  119.97  3.000
 4SY  H4   CAH  CAJ  118.84  3.000
 4SY  CAT  CAH  CAJ  121.18  3.000
 4SY  CAU  CAT  CAH  121.28  3.000
 4SY  CAU  CAT  CAI  120.86  3.000
 4SY  CAH  CAT  CAI  117.86  3.000
 4SY  CAL  CAU  CAM  103.36  3.000
 4SY  CAM  CAU  CAT  128.22  3.000
 4SY  CAL  CAU  CAT  128.42  3.000
 4SY  H5   CAM  NAX  121.47  3.000
 4SY  H5   CAM  CAU  131.39  3.000
 4SY  NAX  CAM  CAU  107.13  3.000
 4SY  H6   CAL  NAN  120.05  3.000
 4SY  H6   CAL  CAU  128.29  3.000
 4SY  NAN  CAL  CAU  111.65  3.000
 4SY  NAX  NAN  CAL  105.40  3.000
 4SY  CAA  NAX  NAN  120.17  3.000
 4SY  CAA  NAX  CAM  127.36  3.000
 4SY  NAN  NAX  CAM  112.45  3.000
 4SY  H9   CAA  H8   109.03  3.000
 4SY  H9   CAA  H7   108.96  3.000
 4SY  H8   CAA  H7   109.23  3.000
 4SY  H9   CAA  NAX  108.98  3.000
 4SY  H8   CAA  NAX  109.98  3.000
 4SY  H7   CAA  NAX  110.63  3.000
 4SY  H12  CAD  H11  108.64  3.000
 4SY  H12  CAD  H10  107.61  3.000
 4SY  H11  CAD  H10  107.82  3.000
 4SY  H12  CAD  CAY  111.11  3.000
 4SY  H11  CAD  CAY  112.49  3.000
 4SY  H10  CAD  CAY  109.00  3.000
 4SY  OAQ  CAY  CAC  103.07  3.000
 4SY  OAQ  CAY  CAB  111.24  3.000
 4SY  CAC  CAY  CAB  109.69  3.000
 4SY  OAQ  CAY  CAD  110.82  3.000
 4SY  CAC  CAY  CAD  109.94  3.000
 4SY  CAB  CAY  CAD  111.75  3.000
 4SY  H15  CAB  H14  108.64  3.000
 4SY  H15  CAB  H13  107.89  3.000
 4SY  H14  CAB  H13  107.63  3.000
 4SY  H15  CAB  CAY  112.56  3.000
 4SY  H14  CAB  CAY  111.11  3.000
 4SY  H13  CAB  CAY  108.84  3.000
 4SY  H18  CAC  H17  107.83  3.000
 4SY  H18  CAC  H16  107.84  3.000
 4SY  H17  CAC  H16  108.44  3.000
 4SY  H18  CAC  CAY  109.63  3.000
 4SY  H17  CAC  CAY  111.39  3.000
 4SY  H16  CAC  CAY  111.57  3.000
 4SY  CAR  OAQ  CAY  122.60  3.000
 4SY  H19  N    CA   119.20  3.000
 4SY  H19  N    CAR  120.12  3.000
 4SY  CA   N    CAR  120.23  3.000
 4SY  H20  CA   C    109.44  3.000
 4SY  H20  CA   N    110.36  3.000
 4SY  C    CA   N    110.14  3.000
 4SY  H20  CA   CAV  108.15  3.000
 4SY  N    CA   CAV  110.80  3.000
 4SY  C    CA   CAV  107.89  3.000
 4SY  NAO  C    O    124.72  3.000
 4SY  O    C    CA   122.72  3.000
 4SY  NAO  C    CA   112.33  3.000
 4SY  H21  NAO  OAG  114.54  3.000
 4SY  H21  NAO  C    122.16  3.000
 4SY  OAG  NAO  C    119.70  3.000
 4SY  H22  OAG  NAO  105.99  3.000
 4SY  N    CAR  OAE  122.74  3.000
 4SY  N    CAR  OAQ  110.75  3.000
 4SY  OAE  CAR  OAQ  126.50  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
 4SY  CONST_01  CAT  CAI  CAK  CAV     0.00   0.0  0
 4SY  CONST_02  CAT  CAH  CAJ  CAV     0.00   0.0  0
 4SY  CONST_03  CAH  CAJ  CAV  CAK     0.00   0.0  0
 4SY  CONST_04  CAH  CAT  CAI  CAK     0.00   0.0  0
 4SY  CONST_05  CAU  CAT  CAI  CAK   180.00   0.0  0
 4SY  CONST_06  CAJ  CAV  CAK  CAI     0.00   0.0  0
 4SY  CONST_07  CAJ  CAH  CAT  CAI     0.00   0.0  0
 4SY  CONST_10  CAU  CAT  CAH  CAJ   180.00   0.0  0
 4SY  CONST_13  NAN  CAL  CAU  CAT   180.00   0.0  0
 4SY  CONST_14  NAX  CAM  CAU  CAT   180.00   0.0  0
 4SY  CONST_15  NAX  NAN  CAL  CAU     0.00   0.0  0
 4SY  CONST_16  NAN  NAX  CAM  CAU     0.00   0.0  0
 4SY  CONST_17  NAN  CAL  CAU  CAM     0.00   0.0  0
 4SY  CONST_18  CAL  NAN  NAX  CAM     0.00   0.0  0
 4SY  CONST_19  NAX  CAM  CAU  CAL     0.00   0.0  0
 4SY  CONST_20  CA   CAV  CAK  CAI   180.00   0.0  0
 4SY  CONST_21  CA   CAV  CAJ  CAH   180.00   0.0  0
 4SY  CONST_22  CAA  NAX  CAM  CAU   180.00   0.0  0
 4SY  CONST_23  CAA  NAX  NAN  CAL   180.00   0.0  0
 4SY  CONST_24  H2   CAI  CAK  CAV   180.00   0.0  0
 4SY  CONST_25  H4   CAH  CAJ  CAV   180.00   0.0  0
 4SY  CONST_26  H3   CAJ  CAV  CAK   180.00   0.0  0
 4SY  CONST_27  H1   CAK  CAV  CAJ   180.00   0.0  0
 4SY  CONST_28  H6   CAL  CAU  CAT     0.00   0.0  0
 4SY  CONST_29  H5   CAM  CAU  CAT     0.00   0.0  0
 4SY  CONST_30  OAG  NAO  C    CA    180.00   0.0  0
 4SY  CONST_31  OAG  NAO  C    O       0.00   0.0  0
 4SY  Var_01    H7   CAA  NAX  CAM   110.81  30.0  2
 4SY  Var_02    OAE  CAR  OAQ  CAY     1.84  30.0  3
 4SY  Var_03    CA   N    CAR  OAQ  -177.22  30.0  2
 4SY  Var_04    H13  CAB  CAY  CAD    64.97  30.0  3
 4SY  Var_05    H16  CAC  CAY  CAD    57.84  30.0  3
 4SY  Var_06    H10  CAD  CAY  CAB   -64.67  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
 4SY  chir_01  CA  C  N  CAV  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
 4SY  plan-1  CAT  0.020
 4SY  plan-1  CAU  0.020
 4SY  plan-1  CAM  0.020
 4SY  plan-1  CAL  0.020
 4SY  plan-1  NAN  0.020
 4SY  plan-1  NAX  0.020
 4SY  plan-1  CAA  0.020
 4SY  plan-1  H5   0.020
 4SY  plan-1  H6   0.020
 4SY  plan-2  CAV  0.020
 4SY  plan-2  CAK  0.020
 4SY  plan-2  CAI  0.020
 4SY  plan-2  CAJ  0.020
 4SY  plan-2  CAH  0.020
 4SY  plan-2  CAT  0.020
 4SY  plan-2  CAU  0.020
 4SY  plan-2  CA   0.020
 4SY  plan-2  H1   0.020
 4SY  plan-2  H2   0.020
 4SY  plan-2  H3   0.020
 4SY  plan-2  H4   0.020
 4SY  plan-3  CA   0.020
 4SY  plan-3  C    0.020
 4SY  plan-3  O    0.020
 4SY  plan-3  NAO  0.020
 4SY  plan-3  OAG  0.020
 4SY  plan-3  H21  0.020
 4SY  plan-4  OAQ  0.020
 4SY  plan-4  OAE  0.020
 4SY  plan-4  N    0.020
 4SY  plan-4  CAR  0.020

