# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:45:36 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
#
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
 B9U  B9U  (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide  ligand  43  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B9U
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
 B9U  CAA  C  CR16  0  -0.377   1.6291   0.8401   1.4124
 B9U  CAB  C  CR16  0  -0.266   1.9748   2.1743   1.4984
 B9U  CAC  C  CR16  0  -0.286   2.7404   2.7893   0.4934
 B9U  CAD  C  CR16  0  -0.307   3.1747   2.0820  -0.6109
 B9U  CAE  C  CR56  0   0.353   2.8205   0.7358  -0.6942
 B9U  CAF  C  CR56  0   0.030   2.0489   0.0974   0.3023
 B9U  CAH  C  CR15  0  -0.075   2.5376  -1.3905  -1.2931
 B9U  CAI  C  CR5   0   0.021   1.8778  -1.2667  -0.1033
 B9U  CAJ  C  CH2   0  -0.538   1.0699  -2.3114   0.5910
 B9U  CAK  C  CH1   0  -0.111  -0.4074  -2.2979   0.1626
 B9U  CAL  C  CH2   0  -0.157  -1.2490  -3.3039   0.9290
 B9U  CAO  C  CH1   0  -0.039  -1.6733   1.2721  -0.3464
 B9U  CAR  C  CH1   0  -0.264  -2.9715   1.2602   0.4758
 B9U  CAS  C  CH3   0  -0.652  -3.3753   2.6814   0.8540
 B9U  CAT  C  CH3   0  -0.665  -4.1041   0.5401  -0.2476
 B9U  NAG  N  NR15  0  -0.689   3.1011  -0.1969  -1.6484
 B9U  NAM  N  NH1   0  -0.622  -0.9791  -0.9732   0.2971
 B9U  OAP  O  O     0  -0.497  -1.0852  -0.4356  -1.9018
 B9U  OAQ  O  OH1   0  -0.676  -1.8232   2.0164  -1.5217
 B9U  OAU  O  OH1   0  -0.673  -1.2606  -2.9406   2.2911
 B9U  H1   H  HCR6  0   0.237   1.0461   0.3767   2.1995
 B9U  H2   H  HCR6  0   0.243   1.6532   2.7583   2.3513
 B9U  H3   H  HCR6  0   0.246   2.9981   3.8363   0.5887
 B9U  H4   H  HCR6  0   0.256   3.7676   2.5574  -1.3821
 B9U  H5   H  HCR5  0   0.277   2.6460  -2.2574  -1.9266
 B9U  H6   H  HCH2  0   0.249   1.4681  -3.3061   0.3744
 B9U  H7   H  HCH2  0   0.243   1.1432  -2.1812   1.6740
 B9U  H8   H  HCH1  0   0.267  -0.4586  -2.5674  -0.8926
 B9U  H9   H  HCH2  0   0.218  -2.2601  -3.3091   0.5053
 B9U  H10  H  HCH2  0   0.204  -0.8273  -4.3057   0.7762
 B9U  H11  H  HCH1  0   0.247  -0.8793   1.7195   0.2716
 B9U  H12  H  HCH1  0   0.223  -2.7628   0.7256   1.4090
 B9U  H13  H  HCH3  0   0.230  -4.2381   2.6689   1.5211
 B9U  H14  H  HCH3  0   0.225  -2.5675   3.2051   1.3684
 B9U  H15  H  HCH3  0   0.224  -3.6472   3.2653  -0.0261
 B9U  H16  H  HCH3  0   0.229  -3.8556  -0.4986  -0.4742
 B9U  H17  H  HCH3  0   0.233  -5.0039   0.5269   0.3686
 B9U  H18  H  HCH3  0   0.224  -4.3536   1.0401  -1.1842
 B9U  H19  H  HNR5  0   0.406   3.6525  -0.0431  -2.4754
 B9U  H20  H  HNH1  0   0.392  -1.0940  -0.6267   1.2368
 B9U  H21  H  HOH1  0   0.441  -1.6688   1.3961  -2.2507
 B9U  H22  H  HOH1  0   0.461  -1.9251  -3.4683   2.7424
 B9U  CAN  C  C     0   0.514  -1.2104  -0.1383  -0.7191

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
 B9U  NAG  CAH  aromatic  1.367  0.020  1.367
 B9U  NAG  CAE  aromatic  1.363  0.020  1.363
 B9U  CAT  CAR  single    1.525  0.020  1.525
 B9U  CAH  CAI  aromatic  1.366  0.020  1.366
 B9U  CAD  CAE  aromatic  1.394  0.020  1.394
 B9U  CAD  CAC  aromatic  1.381  0.020  1.381
 B9U  CAE  CAF  aromatic  1.413  0.020  1.413
 B9U  OAP  CAN  double    1.226  0.020  1.226
 B9U  CAS  CAR  single    1.525  0.020  1.525
 B9U  CAR  CAO  single    1.537  0.020  1.537
 B9U  CAI  CAF  aromatic  1.433  0.020  1.433
 B9U  CAI  CAJ  single    1.492  0.020  1.492
 B9U  CAC  CAB  aromatic  1.405  0.020  1.405
 B9U  CAF  CAA  aromatic  1.400  0.020  1.400
 B9U  CAN  CAO  single    1.530  0.020  1.530
 B9U  CAN  NAM  single    1.335  0.020  1.335
 B9U  CAO  OAQ  single    1.399  0.020  1.399
 B9U  CAK  CAJ  single    1.538  0.020  1.538
 B9U  CAK  NAM  single    1.449  0.020  1.449
 B9U  CAK  CAL  single    1.519  0.020  1.519
 B9U  CAB  CAA  aromatic  1.381  0.020  1.381
 B9U  CAL  OAU  single    1.410  0.020  1.410
 B9U  CAA  H1   single    0.930  0.020  1.080
 B9U  CAB  H2   single    0.930  0.020  1.080
 B9U  CAC  H3   single    0.930  0.020  1.080
 B9U  CAD  H4   single    0.930  0.020  1.080
 B9U  CAH  H5   single    0.930  0.020  1.080
 B9U  CAJ  H6   single    0.970  0.020  1.090
 B9U  CAJ  H7   single    0.970  0.020  1.090
 B9U  CAK  H8   single    0.970  0.020  1.090
 B9U  CAL  H9   single    0.970  0.020  1.090
 B9U  CAL  H10  single    0.970  0.020  1.090
 B9U  CAO  H11  single    0.970  0.020  1.090
 B9U  CAR  H12  single    0.970  0.020  1.090
 B9U  CAS  H13  single    0.970  0.020  1.090
 B9U  CAS  H14  single    0.970  0.020  1.090
 B9U  CAS  H15  single    0.970  0.020  1.090
 B9U  CAT  H16  single    0.970  0.020  1.090
 B9U  CAT  H17  single    0.970  0.020  1.090
 B9U  CAT  H18  single    0.970  0.020  1.090
 B9U  NAG  H19  single    0.860  0.020  1.020
 B9U  NAM  H20  single    0.860  0.020  1.020
 B9U  OAQ  H21  single    0.850  0.020  0.980
 B9U  OAU  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
 B9U  H1   CAA  CAF  120.69  3.000
 B9U  H1   CAA  CAB  120.17  3.000
 B9U  CAF  CAA  CAB  119.14  3.000
 B9U  H2   CAB  CAC  119.29  3.000
 B9U  H2   CAB  CAA  119.74  3.000
 B9U  CAC  CAB  CAA  120.98  3.000
 B9U  H3   CAC  CAD  119.39  3.000
 B9U  H3   CAC  CAB  119.35  3.000
 B9U  CAD  CAC  CAB  121.26  3.000
 B9U  H4   CAD  CAE  121.36  3.000
 B9U  H4   CAD  CAC  121.11  3.000
 B9U  CAE  CAD  CAC  117.53  3.000
 B9U  NAG  CAE  CAF  107.27  3.000
 B9U  CAF  CAE  CAD  122.19  3.000
 B9U  NAG  CAE  CAD  130.53  3.000
 B9U  CAI  CAF  CAE  107.19  3.000
 B9U  CAI  CAF  CAA  133.90  3.000
 B9U  CAE  CAF  CAA  118.90  3.000
 B9U  H5   CAH  NAG  120.49  3.000
 B9U  H5   CAH  CAI  129.24  3.000
 B9U  NAG  CAH  CAI  110.26  3.000
 B9U  CAJ  CAI  CAH  127.11  3.000
 B9U  CAJ  CAI  CAF  126.82  3.000
 B9U  CAH  CAI  CAF  105.96  3.000
 B9U  H7   CAJ  H6   106.27  3.000
 B9U  H7   CAJ  CAK  109.84  3.000
 B9U  H6   CAJ  CAK  107.62  3.000
 B9U  H7   CAJ  CAI  109.95  3.000
 B9U  H6   CAJ  CAI  110.34  3.000
 B9U  CAK  CAJ  CAI  112.60  3.000
 B9U  H8   CAK  NAM  107.29  3.000
 B9U  H8   CAK  CAL  107.37  3.000
 B9U  NAM  CAK  CAL  109.88  3.000
 B9U  H8   CAK  CAJ  108.21  3.000
 B9U  CAL  CAK  CAJ  112.69  3.000
 B9U  NAM  CAK  CAJ  111.17  3.000
 B9U  H10  CAL  H9   107.22  3.000
 B9U  H10  CAL  OAU  111.89  3.000
 B9U  H9   CAL  OAU  111.53  3.000
 B9U  H10  CAL  CAK  108.74  3.000
 B9U  H9   CAL  CAK  108.61  3.000
 B9U  OAU  CAL  CAK  108.75  3.000
 B9U  H11  CAO  OAQ  109.42  3.000
 B9U  H11  CAO  CAR  108.18  3.000
 B9U  OAQ  CAO  CAR  111.28  3.000
 B9U  H11  CAO  CAN  107.04  3.000
 B9U  OAQ  CAO  CAN  108.54  3.000
 B9U  CAR  CAO  CAN  112.25  3.000
 B9U  H12  CAR  CAT  108.38  3.000
 B9U  H12  CAR  CAS  107.10  3.000
 B9U  CAT  CAR  CAS  111.17  3.000
 B9U  H12  CAR  CAO  107.37  3.000
 B9U  CAS  CAR  CAO  110.43  3.000
 B9U  CAT  CAR  CAO  112.17  3.000
 B9U  H15  CAS  H14  107.94  3.000
 B9U  H15  CAS  H13  107.60  3.000
 B9U  H14  CAS  H13  107.62  3.000
 B9U  H15  CAS  CAR  111.40  3.000
 B9U  H14  CAS  CAR  111.59  3.000
 B9U  H13  CAS  CAR  110.52  3.000
 B9U  H18  CAT  H17  107.58  3.000
 B9U  H18  CAT  H16  108.06  3.000
 B9U  H17  CAT  H16  107.07  3.000
 B9U  H18  CAT  CAR  111.15  3.000
 B9U  H17  CAT  CAR  110.52  3.000
 B9U  H16  CAT  CAR  112.26  3.000
 B9U  H19  NAG  CAH  124.97  3.000
 B9U  H19  NAG  CAE  125.71  3.000
 B9U  CAH  NAG  CAE  109.31  3.000
 B9U  H20  NAM  CAN  118.34  3.000
 B9U  H20  NAM  CAK  116.47  3.000
 B9U  CAN  NAM  CAK  124.70  3.000
 B9U  H21  OAQ  CAO  105.91  3.000
 B9U  H22  OAU  CAL  108.54  3.000
 B9U  OAP  CAN  NAM  124.39  3.000
 B9U  NAM  CAN  CAO  116.31  3.000
 B9U  OAP  CAN  CAO  119.30  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
 B9U  CONST_01  NAG  CAE  CAF  CAA   180.00   0.0  0
 B9U  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 B9U  CONST_03  CAH  CAI  CAF  CAA   180.00   0.0  0
 B9U  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 B9U  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 B9U  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 B9U  CONST_07  CAI  CAF  CAA  CAB   180.00   0.0  0
 B9U  CONST_08  NAG  CAE  CAD  CAC   180.00   0.0  0
 B9U  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 B9U  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 B9U  CONST_11  CAH  NAG  CAE  CAD   180.00   0.0  0
 B9U  CONST_12  CAI  CAF  CAE  CAD   180.00   0.0  0
 B9U  CONST_13  CAI  CAH  NAG  CAE     0.00   0.0  0
 B9U  CONST_14  CAH  CAI  CAF  CAE     0.00   0.0  0
 B9U  CONST_15  CAH  NAG  CAE  CAF     0.00   0.0  0
 B9U  CONST_16  NAG  CAH  CAI  CAF     0.00   0.0  0
 B9U  CONST_17  NAG  CAE  CAF  CAI     0.00   0.0  0
 B9U  CONST_18  CAJ  CAI  CAF  CAA     0.00   0.0  0
 B9U  CONST_19  CAJ  CAI  CAF  CAE   180.00   0.0  0
 B9U  CONST_20  NAG  CAH  CAI  CAJ   180.00   0.0  0
 B9U  CONST_21  H3   CAC  CAB  CAA   180.00   0.0  0
 B9U  CONST_22  H4   CAD  CAC  CAB   180.00   0.0  0
 B9U  CONST_23  H1   CAA  CAB  CAC   180.00   0.0  0
 B9U  CONST_24  H19  NAG  CAE  CAD     0.00   0.0  0
 B9U  CONST_25  H2   CAB  CAC  CAD   180.00   0.0  0
 B9U  CONST_26  H5   CAH  NAG  CAE   180.00   0.0  0
 B9U  CONST_27  OAP  CAN  NAM  CAK     0.00   0.0  0
 B9U  CONST_28  CAO  CAN  NAM  CAK   180.00   0.0  0
 B9U  CONST_29  H20  NAM  CAN  CAO     0.00   0.0  0
 B9U  Var_01    CAK  CAJ  CAI  CAF    86.49  30.0  2
 B9U  Var_02    H16  CAT  CAR  CAO    59.20  30.0  3
 B9U  Var_03    H13  CAS  CAR  CAO  -174.27  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
 B9U  chir_01  CAK  CAJ  NAM  CAL  positiv
 B9U  chir_02  CAO  OAQ  CAN  CAR  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
 B9U  plan-1  CAA  0.020
 B9U  plan-1  CAB  0.020
 B9U  plan-1  CAC  0.020
 B9U  plan-1  CAD  0.020
 B9U  plan-1  CAE  0.020
 B9U  plan-1  CAF  0.020
 B9U  plan-1  CAH  0.020
 B9U  plan-1  CAI  0.020
 B9U  plan-1  CAJ  0.020
 B9U  plan-1  NAG  0.020
 B9U  plan-1  H1   0.020
 B9U  plan-1  H2   0.020
 B9U  plan-1  H3   0.020
 B9U  plan-1  H4   0.020
 B9U  plan-1  H5   0.020
 B9U  plan-1  H19  0.020
 B9U  plan-2  CAK  0.020
 B9U  plan-2  CAO  0.020
 B9U  plan-2  NAM  0.020
 B9U  plan-2  OAP  0.020
 B9U  plan-2  H20  0.020
 B9U  plan-2  CAN  0.020

