# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 13:31:33 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCOc1ccc(cc1)[S](=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(O)=O
#
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
 792  792  N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan  ligand  51  30  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_792
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
 792  C1    C  C1     0  -0.290   1.9577   1.8699   1.9628
 792  C2    C  C      0   0.345   0.5740   1.7537   2.0793
 792  C3    C  C      0   0.069  -0.2728   1.8634   0.9589
 792  C4    C  C1     0  -0.418   0.2895   2.0621  -0.3070
 792  C5    C  C      0   0.106   1.6597   2.1773  -0.4439
 792  C6    C  C1     0  -0.323   2.4758   2.0876   0.7020
 792  S7    S  S      0   1.354  -2.4579  -1.9776  -0.0728
 792  C8    C  C      0  -0.222  -0.7378  -1.6705  -0.3286
 792  C9    C  C1     0  -0.220  -0.2428  -1.4201  -1.6036
 792  C10   C  C1     0  -0.325   1.0992  -1.1502  -1.7743
 792  C11   C  C      0   0.423   1.9559  -1.1244  -0.6730
 792  C12   C  C1     0  -0.339   1.4525  -1.3619   0.6050
 792  C13   C  C1     0  -0.210   0.1067  -1.6307   0.7713
 792  O14   O  O2     0  -0.468   3.2480  -0.8724  -0.9379
 792  C15   C  CH2    0  -0.398   4.1788  -0.9333   0.1313
 792  C16   C  CSP    0   0.136   5.4964  -0.6201  -0.3973
 792  C17   C  CSP    0  -0.007   6.5943  -0.3574  -0.8111
 792  C18   C  CH3    0  -0.821   7.9199  -0.0384  -1.3144
 792  O19   O  OS     0  -0.659  -3.0672  -2.2023  -1.3742
 792  O20   O  OS     0  -0.673  -2.5851  -2.9882   0.9689
 792  N21   N  NC1    0  -0.691  -0.2183   1.5616   3.1750
 792  C22   C  C1     0  -0.093  -1.5286   1.5672   2.7881
 792  C23   C  C      0  -0.012  -1.6213   1.7553   1.4354
 792  C24   C  CH2    0  -0.568  -2.8686   1.8205   0.6189
 792  C25   C  CH1    0  -0.187  -3.0651   0.5975  -0.2915
 792  C26   C  C      0   0.424  -4.3447   0.7749  -1.1394
 792  N27   N  NC1    0  -0.718  -3.0935  -0.5990   0.5440
 792  O28   O  OC    -1  -0.620  -4.2310   1.6105  -2.0592
 792  O29   O  O      0  -0.589  -5.3553   0.1292  -0.8259
 792  C48   C  CH3    0  -0.728   2.2899   2.3995  -1.7893
 792  H1    H  H      0   0.253   2.6081   1.7972   2.8255
 792  H4    H  H      0   0.224  -0.3487   2.1257  -1.1815
 792  H6    H  H      0   0.239   3.5494   2.1900   0.5873
 792  H9    H  H      0   0.279  -0.8963  -1.4427  -2.4649
 792  H10   H  H      0   0.270   1.4942  -0.9565  -2.7631
 792  H12   H  H      0   0.290   2.0876  -1.3396   1.4785
 792  H13   H  H      0   0.277  -0.2668  -1.8182   1.7695
 792  H15   H  HCH2   0   0.263   3.9156  -0.2172   0.9165
 792  H15A  H  HCH2   0   0.271   4.1807  -1.9318   0.5835
 792  H18   H  HCH3   0   0.272   8.6707  -0.1747  -0.5360
 792  H18A  H  HCH3   0   0.270   8.1879  -0.6828  -2.1517
 792  H18B  H  HCH3   0   0.270   7.9732   0.9959  -1.6537
 792  H22   H  H      0   0.283  -2.3167   1.4532   3.5167
 792  H24   H  HCH2   0   0.251  -3.7372   1.9205   1.2773
 792  H24A  H  HCH2   0   0.255  -2.8582   2.7037  -0.0228
 792  H25   H  HCH1   0   0.242  -2.2081   0.5692  -0.9760
 792  HN27  H  HNC1   0   0.397  -2.7619  -0.4510   1.4940
 792  H48   H  HCH3   0   0.236   2.7567   3.3847  -1.8560
 792  H48A  H  HCH3   0   0.237   3.0690   1.6621  -1.9871
 792  H48B  H  HCH3   0   0.236   1.5537   2.3277  -2.5893
 792  HN21  H  HNC1   0   0.404   0.1011   1.4642   4.1237

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
 792  C6   C1    aromatic  1.380  0.020  1.380
 792  C1   C2    aromatic  1.393  0.020  1.393
 792  C1   H1    single    0.930  0.020  1.080
 792  C3   C2    aromatic  1.409  0.020  1.409
 792  C2   N21   aromatic  1.366  0.020  1.366
 792  C4   C3    aromatic  1.399  0.020  1.399
 792  C3   C23   aromatic  1.434  0.020  1.434
 792  C5   C4    aromatic  1.382  0.020  1.382
 792  C4   H4    single    0.930  0.020  1.080
 792  C48  C5    single    1.502  0.020  1.502
 792  C5   C6    aromatic  1.410  0.020  1.410
 792  C6   H6    single    0.930  0.020  1.080
 792  N27  S7    single    1.639  0.020  1.639
 792  O20  S7    double    1.457  0.020  1.457
 792  S7   C8    single    1.766  0.020  1.766
 792  S7   O19   double    1.454  0.020  1.454
 792  C9   C8    aromatic  1.390  0.020  1.390
 792  C8   C13   aromatic  1.387  0.020  1.387
 792  C9   C10   aromatic  1.380  0.020  1.380
 792  C9   H9    single    0.930  0.020  1.080
 792  C10  C11   aromatic  1.396  0.020  1.396
 792  C10  H10   single    0.930  0.020  1.080
 792  C11  O14   single    1.343  0.020  1.343
 792  C11  C12   aromatic  1.394  0.020  1.394
 792  C13  C12   aromatic  1.382  0.020  1.382
 792  C12  H12   single    0.930  0.020  1.080
 792  C13  H13   single    0.930  0.020  1.080
 792  O14  C15   single    1.419  0.020  1.419
 792  C15  C16   single    1.454  0.020  1.454
 792  C15  H15   single    0.970  0.020  1.090
 792  C15  H15A  single    0.970  0.020  1.090
 792  C16  C17   triple    1.202  0.020  1.202
 792  C17  C18   single    1.453  0.020  1.453
 792  C18  H18   single    0.970  0.020  1.090
 792  C18  H18A  single    0.970  0.020  1.090
 792  C18  H18B  single    0.970  0.020  1.090
 792  C22  N21   aromatic  1.366  0.020  1.366
 792  C23  C22   aromatic  1.369  0.020  1.369
 792  C22  H22   single    0.930  0.020  1.080
 792  C24  C23   single    1.492  0.020  1.492
 792  C24  C25   single    1.537  0.020  1.537
 792  C24  H24   single    0.970  0.020  1.090
 792  C24  H24A  single    0.970  0.020  1.090
 792  C25  C26   single    1.545  0.020  1.545
 792  C25  N27   single    1.460  0.020  1.460
 792  C25  H25   single    0.970  0.020  1.090
 792  O29  C26   deloc     1.240  0.020  1.240
 792  C26  O28   deloc     1.248  0.020  1.248
 792  N27  HN27  single    0.890  0.020  1.040
 792  C48  H48   single    0.970  0.020  1.090
 792  C48  H48A  single    0.970  0.020  1.090
 792  C48  H48B  single    0.970  0.020  1.090
 792  N21  HN21  single    0.860  0.020  1.020

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
 792  H1    C1   C6    120.85  3.000
 792  H1    C1   C2    121.62  3.000
 792  C6    C1   C2    117.53  3.000
 792  N21   C2   C3    107.48  3.000
 792  N21   C2   C1    130.90  3.000
 792  C3    C2   C1    121.60  3.000
 792  C23   C3   C4    133.56  3.000
 792  C23   C3   C2    107.16  3.000
 792  C4    C3   C2    119.27  3.000
 792  H4    C4   C5    119.92  3.000
 792  H4    C4   C3    120.09  3.000
 792  C5    C4   C3    119.99  3.000
 792  C48   C5   C6    119.65  3.000
 792  C6    C5   C4    119.22  3.000
 792  C48   C5   C4    121.13  3.000
 792  H6    C6   C5    118.75  3.000
 792  H6    C6   C1    118.88  3.000
 792  C5    C6   C1    122.36  3.000
 792  N27   S7   O20   106.29  3.000
 792  O20   S7   O19   119.74  3.000
 792  N27   S7   O19   107.71  3.000
 792  O19   S7   C8    107.77  3.000
 792  O20   S7   C8    108.02  3.000
 792  N27   S7   C8    106.62  3.000
 792  C13   C8   C9    120.34  3.000
 792  C13   C8   S7    118.89  3.000
 792  C9    C8   S7    120.72  3.000
 792  H9    C9   C10   119.56  3.000
 792  H9    C9   C8    120.76  3.000
 792  C10   C9   C8    119.67  3.000
 792  H10   C10  C11   119.58  3.000
 792  H10   C10  C9    120.21  3.000
 792  C11   C10  C9    120.21  3.000
 792  O14   C11  C12   124.08  3.000
 792  C12   C11  C10   119.91  3.000
 792  O14   C11  C10   116.00  3.000
 792  H12   C12  C13   118.62  3.000
 792  H12   C12  C11   121.70  3.000
 792  C13   C12  C11   119.67  3.000
 792  H13   C13  C12   118.74  3.000
 792  H13   C13  C8    121.08  3.000
 792  C12   C13  C8    120.18  3.000
 792  C15   O14  C11   118.32  3.000
 792  H15A  C15  H15   107.48  3.000
 792  H15A  C15  C16   110.16  3.000
 792  H15   C15  C16   109.74  3.000
 792  H15A  C15  O14   110.56  3.000
 792  H15   C15  O14   110.77  3.000
 792  C16   C15  O14   108.13  3.000
 792  C17   C16  C15   180.00  3.000
 792  C18   C17  C16   180.00  3.000
 792  H18B  C18  H18A  108.06  3.000
 792  H18B  C18  H18   107.90  3.000
 792  H18A  C18  H18   107.77  3.000
 792  H18B  C18  C17   111.14  3.000
 792  H18A  C18  C17   111.13  3.000
 792  H18   C18  C17   110.70  3.000
 792  HN21  N21  C22   124.90  3.000
 792  HN21  N21  C2    125.89  3.000
 792  C22   N21  C2    109.18  3.000
 792  H22   C22  C23   129.21  3.000
 792  H22   C22  N21   120.58  3.000
 792  C23   C22  N21   110.20  3.000
 792  C24   C23  C22   127.11  3.000
 792  C24   C23  C3    126.93  3.000
 792  C22   C23  C3    105.96  3.000
 792  H24A  C24  H24   106.69  3.000
 792  H24A  C24  C25   107.27  3.000
 792  H24   C24  C25   109.12  3.000
 792  H24A  C24  C23   110.42  3.000
 792  H24   C24  C23   109.77  3.000
 792  C25   C24  C23   113.33  3.000
 792  H25   C25  N27   110.56  3.000
 792  H25   C25  C26   107.91  3.000
 792  N27   C25  C26   113.08  3.000
 792  H25   C25  C24   106.87  3.000
 792  N27   C25  C24   108.40  3.000
 792  C26   C25  C24   109.84  3.000
 792  O29   C26  O28   127.55  3.000
 792  O28   C26  C25   113.94  3.000
 792  O29   C26  C25   118.46  3.000
 792  HN27  N27  C25   114.14  3.000
 792  HN27  N27  S7    110.34  3.000
 792  C25   N27  S7    117.82  3.000
 792  H48B  C48  H48A  107.75  3.000
 792  H48B  C48  H48   107.66  3.000
 792  H48A  C48  H48   107.06  3.000
 792  H48B  C48  C5    111.37  3.000
 792  H48A  C48  C5    111.22  3.000
 792  H48   C48  C5    111.55  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
 792  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 792  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 792  CONST_03  C23   C3   C2   C1    180.00   0.0  0
 792  CONST_04  C22   N21  C2   C1    180.00   0.0  0
 792  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 792  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 792  CONST_07  C22   C23  C3   C2      0.00   0.0  0
 792  CONST_08  C23   C22  N21  C2      0.00   0.0  0
 792  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 792  CONST_10  C22   N21  C2   C3      0.00   0.0  0
 792  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 792  CONST_12  N21   C22  C23  C3      0.00   0.0  0
 792  CONST_13  N21   C2   C3   C4    180.00   0.0  0
 792  CONST_14  C22   C23  C3   C4    180.00   0.0  0
 792  CONST_15  C23   C3   C4   C5    180.00   0.0  0
 792  CONST_16  N21   C2   C1   C6    180.00   0.0  0
 792  CONST_17  C11   C10  C9   C8      0.00   0.0  0
 792  CONST_18  C11   C12  C13  C8      0.00   0.0  0
 792  CONST_19  C12   C13  C8   C9      0.00   0.0  0
 792  CONST_20  C12   C11  C10  C9      0.00   0.0  0
 792  CONST_21  C13   C8   C9   C10     0.00   0.0  0
 792  CONST_22  C13   C12  C11  C10     0.00   0.0  0
 792  CONST_23  C23   C3   C2   N21     0.00   0.0  0
 792  CONST_24  C48   C5   C6   C1    180.00   0.0  0
 792  CONST_25  C24   C23  C3   C2    180.00   0.0  0
 792  CONST_26  C48   C5   C4   C3    180.00   0.0  0
 792  CONST_27  C24   C23  C3   C4      0.00   0.0  0
 792  CONST_28  C10   C9   C8   S7    180.00   0.0  0
 792  CONST_29  C12   C13  C8   S7    180.00   0.0  0
 792  CONST_30  O14   C11  C10  C9    180.00   0.0  0
 792  CONST_31  O14   C11  C12  C13   180.00   0.0  0
 792  CONST_32  C24   C23  C22  N21   180.00   0.0  0
 792  CONST_33  HN21  N21  C2   C1      0.00   0.0  0
 792  CONST_34  H6    C6   C1   C2    180.00   0.0  0
 792  CONST_35  H4    C4   C3   C2    180.00   0.0  0
 792  CONST_36  H22   C22  N21  C2    180.00   0.0  0
 792  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 792  CONST_38  H10   C10  C9   C8    180.00   0.0  0
 792  CONST_39  H12   C12  C13  C8    180.00   0.0  0
 792  CONST_40  H13   C13  C8   C9    180.00   0.0  0
 792  CONST_41  H9    C9   C10  C11   180.00   0.0  0
 792  Var_01    C25   C24  C23  C3     69.71  30.0  2
 792  Var_02    N27   S7   C8   C9   -103.02  30.0  2
 792  Var_03    H48   C48  C5   C4    113.32  30.0  2
 792  Var_04    C25   N27  S7   C8     63.51  30.0  1
 792  Var_05    C16   C15  O14  C11  -179.74  30.0  3
 792  Var_06    H18   C18  C17  C16   170.61  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
 792  chir_01  C25  C24  C26  N27  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
 792  plan-1  S7    0.020
 792  plan-1  C8    0.020
 792  plan-1  C9    0.020
 792  plan-1  C10   0.020
 792  plan-1  C11   0.020
 792  plan-1  C12   0.020
 792  plan-1  C13   0.020
 792  plan-1  O14   0.020
 792  plan-1  H9    0.020
 792  plan-1  H10   0.020
 792  plan-1  H12   0.020
 792  plan-1  H13   0.020
 792  plan-2  C1    0.020
 792  plan-2  C2    0.020
 792  plan-2  C3    0.020
 792  plan-2  C4    0.020
 792  plan-2  C5    0.020
 792  plan-2  C6    0.020
 792  plan-2  N21   0.020
 792  plan-2  C22   0.020
 792  plan-2  C23   0.020
 792  plan-2  C24   0.020
 792  plan-2  C48   0.020
 792  plan-2  H1    0.020
 792  plan-2  H4    0.020
 792  plan-2  H6    0.020
 792  plan-2  H22   0.020
 792  plan-2  HN21  0.020
 792  plan-3  C25   0.020
 792  plan-3  C26   0.020
 792  plan-3  O28   0.020
 792  plan-3  O29   0.020

