# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:51:49 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
#
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
 R30  R30  N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide  ligand  51  30  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R30
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
 R30  O01   O  O     0  -0.450  -1.3957  -1.2045   0.2240
 R30  C02   C  C     0   0.531  -1.3765  -0.0777  -0.2276
 R30  N03   N  NT    0  -0.569  -0.2348   0.5791  -0.5405
 R30  C04   C  CR6   0   0.301   1.0171  -0.0583  -0.3091
 R30  C05   C  CR16  0  -0.259   1.4855  -0.2795   0.9792
 R30  C06   C  CR16  0  -0.354   2.7168  -0.8744   1.1770
 R30  C07   C  CR6   0   0.379   3.5152  -1.2571   0.0954
 R30  N08   N  NH1   0  -0.747   4.7416  -1.8494   0.4006
 R30  C09   C  C     0   0.551   5.7744  -2.1740  -0.4222
 R30  C10   C  CH2   0  -0.580   6.9398  -2.8335   0.2830
 R30  C11   C  CH3   0  -0.660   8.2850  -2.4024  -0.2814
 R30  O12   O  O     0  -0.469   5.7695  -1.9763  -1.6238
 R30  C13   C  CR16  0  -0.316   3.0420  -1.0361  -1.1989
 R30  C14   C  CR16  0  -0.259   1.7991  -0.4487  -1.3850
 R30  C15   C  CH2   0  -0.397  -0.2089   1.9284  -1.0809
 R30  C16   C  CR5   0   0.166  -0.1663   3.0060  -0.0354
 R30  C17   C  CR15  0  -0.537  -0.3726   2.8338   1.3003
 R30  S18   S  S2    0   0.221  -0.2684   4.3144   2.1582
 R30  C19   C  CR15  0  -0.457   0.0535   5.1899   0.7215
 R30  C20   C  CR15  0  -0.205   0.0798   4.3726  -0.3642
 R30  C21   C  CH2   0  -0.461  -2.6791   0.6782  -0.4906
 R30  N22   N  NR5   0  -0.381  -3.7881  -0.0264   0.0777
 R30  N23   N  N     0  -0.057  -4.1887   0.2367   1.3189
 R30  N24   N  N     0  -0.318  -5.1294  -0.5587   1.6486
 R30  C25   C  CR56  0   0.124  -5.3674  -1.4018   0.6001
 R30  C26   C  CR56  0   0.399  -4.4860  -1.0696  -0.4299
 R30  C27   C  CR16  0  -0.291  -4.4688  -1.7440  -1.6523
 R30  C28   C  CR16  0  -0.263  -5.3824  -2.7648  -1.7897
 R30  C29   C  CR16  0  -0.269  -6.2807  -3.1121  -0.7569
 R30  C30   C  CR16  0  -0.290  -6.2890  -2.4431   0.4452
 R30  H051  H  HCR6  0   0.263   0.8979   0.0150   1.8384
 R30  H061  H  HCR6  0   0.276   3.0677  -1.0376   2.1889
 R30  H081  H  HNH1  0   0.416   4.8911  -2.0252   1.3823
 R30  H101  H  HCH2  0   0.256   6.9021  -2.6436   1.3573
 R30  H102  H  HCH2  0   0.277   6.8167  -3.9145   0.1620
 R30  H111  H  HCH3  0   0.239   9.0904  -2.9274   0.2302
 R30  H112  H  HCH3  0   0.232   8.3642  -2.6258  -1.3439
 R30  H113  H  HCH3  0   0.232   8.4467  -1.3327  -0.1480
 R30  H131  H  HCR6  0   0.283   3.6196  -1.3208  -2.0621
 R30  H141  H  HCR6  0   0.271   1.4394  -0.2938  -2.3946
 R30  H151  H  HCH2  0   0.299   0.6668   2.0140  -1.7259
 R30  H152  H  HCH2  0   0.287  -1.0610   2.0844  -1.7453
 R30  H171  H  HCR5  0   0.289  -0.5822   1.9210   1.8371
 R30  H191  H  HCR5  0   0.298   0.2098   6.2571   0.7524
 R30  H201  H  HCR5  0   0.268   0.2697   4.7228  -1.3697
 R30  H211  H  HCH2  0   0.319  -2.6615   1.6820  -0.0659
 R30  H212  H  HCH2  0   0.324  -2.8410   0.7885  -1.5650
 R30  H271  H  HCR6  0   0.281  -3.7811  -1.4896  -2.4474
 R30  H281  H  HCR6  0   0.269  -5.4133  -3.3228  -2.7161
 R30  H291  H  HCR6  0   0.265  -6.9754  -3.9249  -0.9205
 R30  H301  H  HCR6  0   0.273  -6.9757  -2.7076   1.2380

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
 R30  O01  C02   double    1.214  0.020  1.214
 R30  C02  N03   single    1.354  0.020  1.354
 R30  C02  C21   single    1.529  0.020  1.529
 R30  N03  C04   single    1.424  0.020  1.424
 R30  N03  C15   single    1.454  0.020  1.454
 R30  C04  C05   aromatic  1.388  0.020  1.388
 R30  C04  C14   aromatic  1.386  0.020  1.386
 R30  C05  C06   aromatic  1.382  0.020  1.382
 R30  C06  C07   aromatic  1.398  0.020  1.398
 R30  C07  N08   single    1.396  0.020  1.396
 R30  C07  C13   aromatic  1.396  0.020  1.396
 R30  N08  C09   single    1.360  0.020  1.360
 R30  C09  C10   single    1.513  0.020  1.513
 R30  C09  O12   double    1.218  0.020  1.218
 R30  C10  C11   single    1.521  0.020  1.521
 R30  C13  C14   aromatic  1.387  0.020  1.387
 R30  C15  C16   single    1.502  0.020  1.502
 R30  C16  C17   aromatic  1.362  0.020  1.362
 R30  C16  C20   aromatic  1.427  0.020  1.427
 R30  C17  S18   aromatic  1.714  0.020  1.714
 R30  S18  C19   aromatic  1.713  0.020  1.713
 R30  C19  C20   aromatic  1.359  0.020  1.359
 R30  C21  N22   single    1.432  0.020  1.432
 R30  N22  N23   aromatic  1.331  0.020  1.331
 R30  N22  C26   aromatic  1.354  0.020  1.354
 R30  N23  N24   aromatic  1.275  0.020  1.275
 R30  N24  C25   aromatic  1.366  0.020  1.366
 R30  C25  C26   aromatic  1.396  0.020  1.396
 R30  C25  C30   aromatic  1.399  0.020  1.399
 R30  C26  C27   aromatic  1.396  0.020  1.396
 R30  C27  C28   aromatic  1.377  0.020  1.377
 R30  C28  C29   aromatic  1.412  0.020  1.412
 R30  C29  C30   aromatic  1.376  0.020  1.376
 R30  C05  H051  single    0.930  0.020  1.080
 R30  C06  H061  single    0.930  0.020  1.080
 R30  N08  H081  single    0.860  0.020  1.020
 R30  C10  H101  single    0.970  0.020  1.090
 R30  C10  H102  single    0.970  0.020  1.090
 R30  C11  H111  single    0.970  0.020  1.090
 R30  C11  H112  single    0.970  0.020  1.090
 R30  C11  H113  single    0.970  0.020  1.090
 R30  C13  H131  single    0.930  0.020  1.080
 R30  C14  H141  single    0.930  0.020  1.080
 R30  C15  H151  single    0.970  0.020  1.090
 R30  C15  H152  single    0.970  0.020  1.090
 R30  C17  H171  single    0.930  0.020  1.080
 R30  C19  H191  single    0.930  0.020  1.080
 R30  C20  H201  single    0.930  0.020  1.080
 R30  C21  H211  single    0.970  0.020  1.090
 R30  C21  H212  single    0.970  0.020  1.090
 R30  C27  H271  single    0.930  0.020  1.080
 R30  C28  H281  single    0.930  0.020  1.080
 R30  C29  H291  single    0.930  0.020  1.080
 R30  C30  H301  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
 R30  C21   C02  N03   116.03  3.000
 R30  C21   C02  O01   120.63  3.000
 R30  N03   C02  O01   123.33  3.000
 R30  C15   N03  C04   117.40  3.000
 R30  C15   N03  C02   123.45  3.000
 R30  C04   N03  C02   119.13  3.000
 R30  C14   C04  C05   119.01  3.000
 R30  C14   C04  N03   119.73  3.000
 R30  C05   C04  N03   121.25  3.000
 R30  H051  C05  C06   119.18  3.000
 R30  H051  C05  C04   120.69  3.000
 R30  C06   C05  C04   120.13  3.000
 R30  H061  C06  C07   119.77  3.000
 R30  H061  C06  C05   119.16  3.000
 R30  C07   C06  C05   121.07  3.000
 R30  C13   C07  N08   124.60  3.000
 R30  C13   C07  C06   118.72  3.000
 R30  N08   C07  C06   116.67  3.000
 R30  H081  N08  C09   115.77  3.000
 R30  H081  N08  C07   114.65  3.000
 R30  C09   N08  C07   129.52  3.000
 R30  O12   C09  C10   122.25  3.000
 R30  O12   C09  N08   123.73  3.000
 R30  C10   C09  N08   114.01  3.000
 R30  H102  C10  H101  106.06  3.000
 R30  H102  C10  C11   109.78  3.000
 R30  H101  C10  C11   110.26  3.000
 R30  H102  C10  C09   106.99  3.000
 R30  H101  C10  C09   110.87  3.000
 R30  C11   C10  C09   112.62  3.000
 R30  H113  C11  H112  108.07  3.000
 R30  H113  C11  H111  107.81  3.000
 R30  H112  C11  H111  107.80  3.000
 R30  H113  C11  C10   111.34  3.000
 R30  H112  C11  C10   111.61  3.000
 R30  H111  C11  C10   110.06  3.000
 R30  H131  C13  C14   119.01  3.000
 R30  H131  C13  C07   121.30  3.000
 R30  C14   C13  C07   119.68  3.000
 R30  H141  C14  C13   118.89  3.000
 R30  H141  C14  C04   119.73  3.000
 R30  C13   C14  C04   121.37  3.000
 R30  H152  C15  H151  104.80  3.000
 R30  H152  C15  C16   110.07  3.000
 R30  H151  C15  C16   109.42  3.000
 R30  H152  C15  N03   110.18  3.000
 R30  H151  C15  N03   107.87  3.000
 R30  C16   C15  N03   114.06  3.000
 R30  C20   C16  C17   111.90  3.000
 R30  C20   C16  C15   122.12  3.000
 R30  C17   C16  C15   125.97  3.000
 R30  H171  C17  S18   119.56  3.000
 R30  H171  C17  C16   128.59  3.000
 R30  S18   C17  C16   111.85  3.000
 R30  C19   S18  C17    91.90  3.000
 R30  H191  C19  C20   127.93  3.000
 R30  H191  C19  S18   120.58  3.000
 R30  C20   C19  S18   111.49  3.000
 R30  H201  C20  C19   123.46  3.000
 R30  H201  C20  C16   123.68  3.000
 R30  C19   C20  C16   112.86  3.000
 R30  H212  C21  H211  107.01  3.000
 R30  H212  C21  N22   108.99  3.000
 R30  H211  C21  N22   108.12  3.000
 R30  H212  C21  C02   110.21  3.000
 R30  H211  C21  C02   112.00  3.000
 R30  N22   C21  C02   110.39  3.000
 R30  C26   N22  N23   110.30  3.000
 R30  C26   N22  C21   129.04  3.000
 R30  N23   N22  C21   120.41  3.000
 R30  N24   N23  N22   109.87  3.000
 R30  C25   N24  N23   108.36  3.000
 R30  C30   C25  C26   120.76  3.000
 R30  C30   C25  N24   131.22  3.000
 R30  C26   C25  N24   108.03  3.000
 R30  C27   C26  C25   122.61  3.000
 R30  C27   C26  N22   133.95  3.000
 R30  C25   C26  N22   103.43  3.000
 R30  H271  C27  C28   121.52  3.000
 R30  H271  C27  C26   122.54  3.000
 R30  C28   C27  C26   115.93  3.000
 R30  H281  C28  C29   118.76  3.000
 R30  H281  C28  C27   119.14  3.000
 R30  C29   C28  C27   122.10  3.000
 R30  H291  C29  C30   119.59  3.000
 R30  H291  C29  C28   118.86  3.000
 R30  C30   C29  C28   121.55  3.000
 R30  H301  C30  C29   121.68  3.000
 R30  H301  C30  C25   121.27  3.000
 R30  C29   C30  C25   117.04  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
 R30  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 R30  CONST_02  C07   C13  C14  C04     0.00   0.0  0
 R30  CONST_03  C13   C14  C04  C05     0.00   0.0  0
 R30  CONST_04  C13   C07  C06  C05     0.00   0.0  0
 R30  CONST_05  C14   C04  C05  C06     0.00   0.0  0
 R30  CONST_06  C14   C13  C07  C06     0.00   0.0  0
 R30  CONST_07  C19   S18  C17  C16     0.00   0.0  0
 R30  CONST_08  S18   C19  C20  C16     0.00   0.0  0
 R30  CONST_09  C19   C20  C16  C17     0.00   0.0  0
 R30  CONST_10  C20   C19  S18  C17     0.00   0.0  0
 R30  CONST_11  C20   C16  C17  S18     0.00   0.0  0
 R30  CONST_12  C25   N24  N23  N22     0.00   0.0  0
 R30  CONST_13  N24   C25  C26  N22     0.00   0.0  0
 R30  CONST_14  C30   C25  C26  N22   180.00   0.0  0
 R30  CONST_15  C28   C27  C26  N22   180.00   0.0  0
 R30  CONST_16  C25   C26  N22  N23     0.00   0.0  0
 R30  CONST_17  C27   C26  N22  N23   180.00   0.0  0
 R30  CONST_18  C26   C25  N24  N23     0.00   0.0  0
 R30  CONST_19  C30   C25  N24  N23   180.00   0.0  0
 R30  CONST_20  C26   N22  N23  N24     0.00   0.0  0
 R30  CONST_21  C27   C26  C25  N24   180.00   0.0  0
 R30  CONST_22  C29   C30  C25  N24   180.00   0.0  0
 R30  CONST_23  C28   C27  C26  C25     0.00   0.0  0
 R30  CONST_24  C28   C29  C30  C25     0.00   0.0  0
 R30  CONST_25  C29   C30  C25  C26     0.00   0.0  0
 R30  CONST_26  C29   C28  C27  C26     0.00   0.0  0
 R30  CONST_27  C30   C25  C26  C27     0.00   0.0  0
 R30  CONST_28  C30   C29  C28  C27     0.00   0.0  0
 R30  CONST_29  C06   C05  C04  N03   180.00   0.0  0
 R30  CONST_30  C13   C14  C04  N03   180.00   0.0  0
 R30  CONST_31  N08   C07  C06  C05   180.00   0.0  0
 R30  CONST_32  C14   C13  C07  N08   180.00   0.0  0
 R30  CONST_33  S18   C17  C16  C15   180.00   0.0  0
 R30  CONST_34  C19   C20  C16  C15   180.00   0.0  0
 R30  CONST_35  N24   N23  N22  C21   180.00   0.0  0
 R30  CONST_36  C25   C26  N22  C21   180.00   0.0  0
 R30  CONST_37  C27   C26  N22  C21     0.00   0.0  0
 R30  CONST_38  H061  C06  C05  C04   180.00   0.0  0
 R30  CONST_39  H131  C13  C14  C04   180.00   0.0  0
 R30  CONST_40  H141  C14  C04  C05   180.00   0.0  0
 R30  CONST_41  H051  C05  C06  C07   180.00   0.0  0
 R30  CONST_42  H191  C19  C20  C16   180.00   0.0  0
 R30  CONST_43  H201  C20  C16  C17   180.00   0.0  0
 R30  CONST_44  H171  C17  S18  C19   180.00   0.0  0
 R30  CONST_45  H271  C27  C26  N22     0.00   0.0  0
 R30  CONST_46  H301  C30  C25  N24     0.00   0.0  0
 R30  CONST_47  H291  C29  C30  C25   180.00   0.0  0
 R30  CONST_48  H281  C28  C27  C26   180.00   0.0  0
 R30  CONST_52  C09   N08  C07  C06   180.00   0.0  0
 R30  CONST_53  C13   C07  N08  C09     0.00   0.0  0
 R30  CONST_55  H081  N08  C07  C06     0.00   0.0  0
 R30  CONST_56  C04   N03  C02  O01     0.00   0.0  0
 R30  CONST_57  C21   C02  N03  C04   180.00   0.0  0
 R30  CONST_58  C10   C09  N08  C07   180.00   0.0  0
 R30  CONST_59  O12   C09  N08  C07     0.00   0.0  0
 R30  CONST_60  C15   N03  C02  O01   180.00   0.0  0
 R30  CONST_61  C21   C02  N03  C15     0.00   0.0  0
 R30  Var_01    N23   N22  C21  C02    91.24  30.0  2
 R30  Var_02    C17   C16  C15  N03   -11.60  30.0  2
 R30  Var_03    C16   C15  N03  C04   -89.68  30.0  3
 R30  Var_04    N22   C21  C02  O01    10.05  30.0  3
 R30  Var_05    C11   C10  C09  N08  -142.84  30.0  3
 R30  Var_06    H111  C11  C10  C09  -177.96  30.0  3

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
 R30  plan-1  C15   0.020
 R30  plan-1  C16   0.020
 R30  plan-1  C17   0.020
 R30  plan-1  S18   0.020
 R30  plan-1  C19   0.020
 R30  plan-1  C20   0.020
 R30  plan-1  H171  0.020
 R30  plan-1  H191  0.020
 R30  plan-1  H201  0.020
 R30  plan-2  N03   0.020
 R30  plan-2  C04   0.020
 R30  plan-2  C05   0.020
 R30  plan-2  C06   0.020
 R30  plan-2  C07   0.020
 R30  plan-2  N08   0.020
 R30  plan-2  C13   0.020
 R30  plan-2  C14   0.020
 R30  plan-2  H051  0.020
 R30  plan-2  H061  0.020
 R30  plan-2  H131  0.020
 R30  plan-2  H141  0.020
 R30  plan-3  C21   0.020
 R30  plan-3  N22   0.020
 R30  plan-3  N23   0.020
 R30  plan-3  N24   0.020
 R30  plan-3  C25   0.020
 R30  plan-3  C26   0.020
 R30  plan-3  C27   0.020
 R30  plan-3  C28   0.020
 R30  plan-3  C29   0.020
 R30  plan-3  C30   0.020
 R30  plan-3  H271  0.020
 R30  plan-3  H281  0.020
 R30  plan-3  H291  0.020
 R30  plan-3  H301  0.020
 R30  plan-4  O01   0.020
 R30  plan-4  C02   0.020
 R30  plan-4  N03   0.020
 R30  plan-4  C04   0.020
 R30  plan-4  C15   0.020
 R30  plan-4  C21   0.020
 R30  plan-5  C07   0.020
 R30  plan-5  N08   0.020
 R30  plan-5  C09   0.020
 R30  plan-5  C10   0.020
 R30  plan-5  O12   0.020
 R30  plan-5  H081  0.020

