# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 02:19:46 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(CCC(=O)NO)c2
#
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
 S7T  S7T  "4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide"
  ligand  49  26  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S7T
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
 S7T  C10  C  CH3   0  -0.660  -17.2302  2.8420   4.4242
 S7T  C11  C  CR5   0   0.128  -18.5812  5.8994   5.1079
 S7T  C12  C  C     0   0.503  -19.5400  5.9306   3.9943
 S7T  C02  C  CR5   0   0.357  -17.1879  6.7594   6.6401
 S7T  C03  C  CH3   0  -0.761  -16.5283  7.8699   7.3830
 S7T  C04  C  CR5   0  -0.182  -17.1105  5.3647   6.7278
 S7T  C05  C  C     0   0.308  -16.2685  4.5836   7.6360
 S7T  C07  C  CH3   0  -0.795  -15.5266  5.2936   8.7414
 S7T  C08  C  CR5   0   0.082  -18.0123  4.8242   5.7539
 S7T  C09  C  CH2   0  -0.517  -18.2477  3.3818   5.4280
 S7T  C15  C  CR6   0   0.397  -20.2479  7.3202   2.0831
 S7T  C16  C  CR16  0  -0.312  -21.6212  7.0843   2.0714
 S7T  C17  C  CR16  0  -0.235  -22.3580  7.4268   0.9471
 S7T  C18  C  CR16  0  -0.319  -21.7520  8.0070  -0.1575
 S7T  C19  C  CR6   0   0.139  -20.3827  8.2574  -0.1510
 S7T  C20  C  CH2   0  -0.510  -19.6996  8.8418  -1.3557
 S7T  C21  C  CH2   0  -0.576  -19.2819  7.7401  -2.3328
 S7T  C22  C  C     0   0.528  -18.6044  8.3021  -3.5633
 S7T  C26  C  CR16  0  -0.394  -19.6442  7.9061   0.9722
 S7T  N01  N  NR15  0  -0.683  -18.0523  7.0455   5.6582
 S7T  N14  N  NH1   0  -0.766  -19.4428  7.0380   3.1976
 S7T  N24  N  NH1   0  -0.378  -17.5214  7.5989  -3.9464
 S7T  O06  O  O     0  -0.416  -16.1623  3.3741   7.5222
 S7T  O13  O  O     0  -0.450  -20.3496  5.0408   3.7981
 S7T  O23  O  O     0  -0.473  -19.0231  9.2738  -4.1668
 S7T  O25  O  OH1   0  -0.541  -16.7393  8.0418  -4.9696
 S7T  H1   H  HCH3  0   0.225  -17.4147  1.7867   4.2192
 S7T  H2   H  HCH3  0   0.219  -17.2908  3.3803   3.4776
 S7T  H3   H  HCH3  0   0.225  -16.2126  2.9370   4.8008
 S7T  H4   H  HCH3  0   0.265  -16.7553  7.8384   8.4475
 S7T  H5   H  HCH3  0   0.266  -15.4443  7.8336   7.2779
 S7T  H6   H  HCH3  0   0.272  -16.8617  8.8343   7.0023
 S7T  H7   H  HCH3  0   0.265  -15.0175  4.5650   9.3689
 S7T  H8   H  HCH3  0   0.261  -14.7801  5.9780   8.3366
 S7T  H9   H  HCH3  0   0.258  -16.2013  5.8826   9.3631
 S7T  H10  H  HCH2  0   0.242  -19.2492  3.2610   5.0215
 S7T  H11  H  HCH2  0   0.238  -18.2058  2.7884   6.3393
 S7T  H12  H  HCR6  0   0.264  -22.1195  6.6590   2.9296
 S7T  H13  H  HCR6  0   0.255  -23.4255  7.2475   0.9424
 S7T  H14  H  HCR6  0   0.247  -22.3449  8.2722  -1.0247
 S7T  H15  H  HCH2  0   0.254  -18.8181  9.4068  -1.0449
 S7T  H16  H  HCH2  0   0.255  -20.3683  9.5409  -1.8592
 S7T  H17  H  HCH2  0   0.278  -20.1687  7.1919  -2.6642
 S7T  H18  H  HCH2  0   0.263  -18.6435  7.0149  -1.8237
 S7T  H19  H  HCR6  0   0.258  -18.5749  8.0918   0.9847
 S7T  H20  H  HNR5  0   0.418  -18.3515  7.9864   5.4465
 S7T  H21  H  HNH1  0   0.411  -18.5839  7.5662   3.2444
 S7T  H22  H  HNH1  0   0.414  -17.0985  6.8877  -3.3675
 S7T  H23  H  HOH1  0   0.475  -17.0403  7.5764  -5.7613

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
 S7T  O23  C22  double    1.218  0.020  1.218
 S7T  O25  N24  single    1.362  0.020  1.362
 S7T  C22  N24  single    1.347  0.020  1.347
 S7T  C22  C21  single    1.513  0.020  1.513
 S7T  C21  C20  single    1.531  0.020  1.531
 S7T  C20  C19  single    1.503  0.020  1.503
 S7T  C18  C19  aromatic  1.392  0.020  1.392
 S7T  C18  C17  aromatic  1.387  0.020  1.387
 S7T  C19  C26  aromatic  1.389  0.020  1.389
 S7T  C17  C16  aromatic  1.387  0.020  1.387
 S7T  C26  C15  aromatic  1.394  0.020  1.394
 S7T  C16  C15  aromatic  1.393  0.020  1.393
 S7T  C15  N14  single    1.404  0.020  1.404
 S7T  N14  C12  single    1.368  0.020  1.368
 S7T  C12  O13  double    1.219  0.020  1.219
 S7T  C12  C11  single    1.470  0.020  1.470
 S7T  N01  C11  aromatic  1.377  0.020  1.377
 S7T  N01  C02  aromatic  1.339  0.020  1.339
 S7T  C11  C08  aromatic  1.377  0.020  1.377
 S7T  C02  C03  single    1.490  0.020  1.490
 S7T  C02  C04  aromatic  1.400  0.020  1.400
 S7T  C10  C09  single    1.528  0.020  1.528
 S7T  C08  C04  aromatic  1.433  0.020  1.433
 S7T  C08  C09  single    1.497  0.020  1.497
 S7T  C04  C05  single    1.464  0.020  1.464
 S7T  C05  O06  double    1.219  0.020  1.219
 S7T  C05  C07  single    1.509  0.020  1.509
 S7T  C10  H1   single    0.970  0.020  1.090
 S7T  C10  H2   single    0.970  0.020  1.090
 S7T  C10  H3   single    0.970  0.020  1.090
 S7T  C03  H4   single    0.970  0.020  1.090
 S7T  C03  H5   single    0.970  0.020  1.090
 S7T  C03  H6   single    0.970  0.020  1.090
 S7T  C07  H7   single    0.970  0.020  1.090
 S7T  C07  H8   single    0.970  0.020  1.090
 S7T  C07  H9   single    0.970  0.020  1.090
 S7T  C09  H10  single    0.970  0.020  1.090
 S7T  C09  H11  single    0.970  0.020  1.090
 S7T  C16  H12  single    0.930  0.020  1.080
 S7T  C17  H13  single    0.930  0.020  1.080
 S7T  C18  H14  single    0.930  0.020  1.080
 S7T  C20  H15  single    0.970  0.020  1.090
 S7T  C20  H16  single    0.970  0.020  1.090
 S7T  C21  H17  single    0.970  0.020  1.090
 S7T  C21  H18  single    0.970  0.020  1.090
 S7T  C26  H19  single    0.930  0.020  1.080
 S7T  N01  H20  single    0.860  0.020  1.020
 S7T  N14  H21  single    0.860  0.020  1.020
 S7T  N24  H22  single    0.860  0.020  1.020
 S7T  O25  H23  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
 S7T  H3   C10  H2   107.99  3.000
 S7T  H3   C10  H1   107.90  3.000
 S7T  H2   C10  H1   107.76  3.000
 S7T  H3   C10  C09  111.36  3.000
 S7T  H2   C10  C09  111.04  3.000
 S7T  H1   C10  C09  110.65  3.000
 S7T  N01  C11  C08  107.67  3.000
 S7T  C08  C11  C12  129.90  3.000
 S7T  N01  C11  C12  122.39  3.000
 S7T  O13  C12  N14  123.00  3.000
 S7T  O13  C12  C11  122.66  3.000
 S7T  N14  C12  C11  114.34  3.000
 S7T  N01  C02  C04  107.13  3.000
 S7T  C04  C02  C03  133.39  3.000
 S7T  N01  C02  C03  119.48  3.000
 S7T  H6   C03  H5   107.47  3.000
 S7T  H6   C03  H4   107.67  3.000
 S7T  H5   C03  H4   107.51  3.000
 S7T  H6   C03  C02  110.49  3.000
 S7T  H5   C03  C02  111.56  3.000
 S7T  H4   C03  C02  111.93  3.000
 S7T  C08  C04  C05  125.60  3.000
 S7T  C05  C04  C02  127.03  3.000
 S7T  C08  C04  C02  107.37  3.000
 S7T  O06  C05  C07  119.49  3.000
 S7T  C07  C05  C04  119.09  3.000
 S7T  O06  C05  C04  121.42  3.000
 S7T  H9   C07  H8   107.23  3.000
 S7T  H9   C07  H7   108.81  3.000
 S7T  H8   C07  H7   108.30  3.000
 S7T  H9   C07  C05  111.58  3.000
 S7T  H8   C07  C05  111.10  3.000
 S7T  H7   C07  C05  109.72  3.000
 S7T  C09  C08  C04  127.60  3.000
 S7T  C09  C08  C11  125.80  3.000
 S7T  C04  C08  C11  106.51  3.000
 S7T  H11  C09  H10  106.73  3.000
 S7T  H11  C09  C08  109.69  3.000
 S7T  H10  C09  C08  109.45  3.000
 S7T  H11  C09  C10  109.39  3.000
 S7T  H10  C09  C10  109.17  3.000
 S7T  C08  C09  C10  112.25  3.000
 S7T  N14  C15  C26  117.97  3.000
 S7T  N14  C15  C16  122.54  3.000
 S7T  C26  C15  C16  119.43  3.000
 S7T  H12  C16  C17  119.76  3.000
 S7T  H12  C16  C15  120.98  3.000
 S7T  C17  C16  C15  119.24  3.000
 S7T  H13  C17  C18  119.78  3.000
 S7T  H13  C17  C16  119.11  3.000
 S7T  C18  C17  C16  121.11  3.000
 S7T  H14  C18  C19  119.87  3.000
 S7T  H14  C18  C17  120.05  3.000
 S7T  C19  C18  C17  120.09  3.000
 S7T  C26  C19  C20  120.31  3.000
 S7T  C26  C19  C18  118.76  3.000
 S7T  C20  C19  C18  120.88  3.000
 S7T  H16  C20  H15  107.13  3.000
 S7T  H16  C20  C21  109.51  3.000
 S7T  H15  C20  C21  109.50  3.000
 S7T  H16  C20  C19  109.92  3.000
 S7T  H15  C20  C19  109.87  3.000
 S7T  C21  C20  C19  110.85  3.000
 S7T  H18  C21  H17  106.40  3.000
 S7T  H18  C21  C22  111.35  3.000
 S7T  H17  C21  C22  107.63  3.000
 S7T  H18  C21  C20  109.86  3.000
 S7T  H17  C21  C20  109.44  3.000
 S7T  C22  C21  C20  111.97  3.000
 S7T  O23  C22  N24  123.50  3.000
 S7T  N24  C22  C21  113.42  3.000
 S7T  O23  C22  C21  123.05  3.000
 S7T  H19  C26  C19  119.32  3.000
 S7T  H19  C26  C15  119.31  3.000
 S7T  C19  C26  C15  121.37  3.000
 S7T  H20  N01  C02  122.96  3.000
 S7T  H20  N01  C11  125.31  3.000
 S7T  C02  N01  C11  111.30  3.000
 S7T  H21  N14  C15  114.81  3.000
 S7T  H21  N14  C12  117.21  3.000
 S7T  C15  N14  C12  125.77  3.000
 S7T  H22  N24  O25  114.79  3.000
 S7T  H22  N24  C22  122.78  3.000
 S7T  O25  N24  C22  120.37  3.000
 S7T  H23  O25  N24  106.26  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
 S7T  CONST_01  C04  C02  N01  C11     0.00   0.0  0
 S7T  CONST_02  C02  C04  C08  C11     0.00   0.0  0
 S7T  CONST_03  C08  C11  N01  C02     0.00   0.0  0
 S7T  CONST_04  N01  C11  C08  C04     0.00   0.0  0
 S7T  CONST_05  N01  C02  C04  C08     0.00   0.0  0
 S7T  CONST_06  C18  C19  C26  C15     0.00   0.0  0
 S7T  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 S7T  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 S7T  CONST_09  C19  C26  C15  C16     0.00   0.0  0
 S7T  CONST_10  C26  C19  C18  C17     0.00   0.0  0
 S7T  CONST_11  C26  C15  C16  C17     0.00   0.0  0
 S7T  CONST_12  C03  C02  N01  C11   180.00   0.0  0
 S7T  CONST_13  C05  C04  C08  C11   180.00   0.0  0
 S7T  CONST_14  C02  N01  C11  C12   180.00   0.0  0
 S7T  CONST_15  C04  C08  C11  C12   180.00   0.0  0
 S7T  CONST_16  C09  C08  C04  C02   180.00   0.0  0
 S7T  CONST_17  C08  C04  C02  C03   180.00   0.0  0
 S7T  CONST_18  N01  C02  C04  C05   180.00   0.0  0
 S7T  CONST_19  N01  C11  C08  C09   180.00   0.0  0
 S7T  CONST_20  C20  C19  C26  C15   180.00   0.0  0
 S7T  CONST_21  C20  C19  C18  C17   180.00   0.0  0
 S7T  CONST_22  N14  C15  C16  C17   180.00   0.0  0
 S7T  CONST_23  N14  C15  C26  C19   180.00   0.0  0
 S7T  CONST_24  H20  N01  C02  C04   180.00   0.0  0
 S7T  CONST_25  H20  N01  C11  C08   180.00   0.0  0
 S7T  CONST_26  H13  C17  C16  C15   180.00   0.0  0
 S7T  CONST_27  H14  C18  C17  C16   180.00   0.0  0
 S7T  CONST_28  H19  C26  C15  C16   180.00   0.0  0
 S7T  CONST_29  H19  C26  C19  C18   180.00   0.0  0
 S7T  CONST_30  H12  C16  C17  C18   180.00   0.0  0
 S7T  CONST_31  H13  C17  C18  C19   180.00   0.0  0
 S7T  CONST_32  H14  C18  C19  C26   180.00   0.0  0
 S7T  CONST_33  H12  C16  C15  C26   180.00   0.0  0
 S7T  CONST_34  C15  N14  C12  C11   180.00   0.0  0
 S7T  CONST_39  O13  C12  N14  C15     0.00   0.0  0
 S7T  CONST_41  O25  N24  C22  C21   180.00   0.0  0
 S7T  CONST_42  O25  N24  C22  O23     0.00   0.0  0
 S7T  CONST_43  H22  N24  C22  C21     0.00   0.0  0
 S7T  CONST_45  H22  N24  C22  O23   180.00   0.0  0
 S7T  Var_01    C11  C08  C09  C10    91.62  30.0  2
 S7T  Var_02    C04  C08  C09  C10   -84.50  30.0  2
 S7T  Var_03    O06  C05  C04  C02  -171.28  30.0  2
 S7T  Var_04    C07  C05  C04  C02     9.19  30.0  2
 S7T  Var_05    C08  C04  C05  C07  -170.99  30.0  2
 S7T  Var_06    N14  C12  C11  C08  -151.04  30.0  2
 S7T  Var_07    O13  C12  C11  C08    28.77  30.0  2
 S7T  Var_08    O06  C05  C04  C08     8.54  30.0  2
 S7T  Var_09    C21  C20  C19  C18   -86.67  30.0  2
 S7T  Var_10    C26  C19  C20  C21    90.68  30.0  2
 S7T  Var_11    N14  C12  C11  N01    26.38  30.0  2
 S7T  Var_12    O13  C12  C11  N01  -153.82  30.0  2
 S7T  Var_13    H10  C09  C08  C11   -29.77  30.0  2
 S7T  Var_14    H11  C09  C08  C11  -146.56  30.0  2
 S7T  Var_15    H4   C03  C02  C04   -60.19  30.0  2
 S7T  Var_16    H5   C03  C02  C04    60.33  30.0  2
 S7T  Var_17    H6   C03  C02  C04   179.82  30.0  2
 S7T  Var_18    H10  C09  C08  C04   154.12  30.0  2
 S7T  Var_19    H11  C09  C08  C04    37.33  30.0  2
 S7T  Var_20    H15  C20  C19  C18   152.18  30.0  2
 S7T  Var_21    H16  C20  C19  C18    34.53  30.0  2
 S7T  Var_22    H15  C20  C19  C26   -30.48  30.0  2
 S7T  Var_23    H16  C20  C19  C26  -148.13  30.0  2
 S7T  Var_24    H4   C03  C02  N01   120.07  30.0  2
 S7T  Var_25    H5   C03  C02  N01  -119.41  30.0  2
 S7T  Var_26    H6   C03  C02  N01     0.08  30.0  2
 S7T  Var_27    C22  C21  C20  C19   179.38  30.0  2
 S7T  Var_28    H7   C07  C05  C04   175.41  30.0  3
 S7T  Var_29    H8   C07  C05  C04   -64.85  30.0  3
 S7T  Var_30    H9   C07  C05  C04    54.75  30.0  3
 S7T  Var_31    H1   C10  C09  C08   179.00  30.0  3
 S7T  Var_32    H2   C10  C09  C08   -61.38  30.0  3
 S7T  Var_33    H3   C10  C09  C08    59.00  30.0  3
 S7T  Var_34    H17  C21  C20  C19    60.13  30.0  2
 S7T  Var_35    H18  C21  C20  C19   -56.35  30.0  2
 S7T  Var_36    O23  C22  C21  C20   -44.38  30.0  1
 S7T  Var_37    N24  C22  C21  C20   137.57  30.0  1
 S7T  Var_38    H15  C20  C21  C22   -59.24  30.0  3
 S7T  Var_39    H16  C20  C21  C22    57.95  30.0  3
 S7T  Var_40    H17  C21  C22  N24  -102.12  30.0  3
 S7T  Var_41    H18  C21  C22  N24    14.13  30.0  3
 S7T  Var_42    H7   C07  C05  O06    -4.13  30.0  3
 S7T  Var_43    H8   C07  C05  O06   115.61  30.0  3
 S7T  Var_44    H9   C07  C05  O06  -124.79  30.0  3
 S7T  Var_45    H17  C21  C22  O23    75.94  30.0  3
 S7T  Var_46    H18  C21  C22  O23  -167.82  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
 S7T  plan-1  C11  0.020
 S7T  plan-1  C12  0.020
 S7T  plan-1  C02  0.020
 S7T  plan-1  C03  0.020
 S7T  plan-1  C04  0.020
 S7T  plan-1  C05  0.020
 S7T  plan-1  C08  0.020
 S7T  plan-1  C09  0.020
 S7T  plan-1  N01  0.020
 S7T  plan-1  H20  0.020
 S7T  plan-2  C15  0.020
 S7T  plan-2  C16  0.020
 S7T  plan-2  C17  0.020
 S7T  plan-2  C18  0.020
 S7T  plan-2  C19  0.020
 S7T  plan-2  C20  0.020
 S7T  plan-2  C26  0.020
 S7T  plan-2  N14  0.020
 S7T  plan-2  H12  0.020
 S7T  plan-2  H13  0.020
 S7T  plan-2  H14  0.020
 S7T  plan-2  H19  0.020
 S7T  plan-3  C11  0.020
 S7T  plan-3  C12  0.020
 S7T  plan-3  C15  0.020
 S7T  plan-3  N14  0.020
 S7T  plan-3  O13  0.020
 S7T  plan-3  H21  0.020
 S7T  plan-4  C21  0.020
 S7T  plan-4  C22  0.020
 S7T  plan-4  N24  0.020
 S7T  plan-4  O23  0.020
 S7T  plan-4  O25  0.020
 S7T  plan-4  H22  0.020
 S7T  plan-5  C04  0.020
 S7T  plan-5  C05  0.020
 S7T  plan-5  C07  0.020
 S7T  plan-5  O06  0.020

