# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:28:00 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=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
 P7D  P7D  (2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide  ligand  43  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P7D
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
 P7D  C10  C  CR16  0  -0.268   3.5926   0.0606  -0.8642
 P7D  C15  C  CR15  0   0.001  -1.0057  -1.7379  -1.3800
 P7D  C17  C  CR5   0   0.047  -2.5162  -0.6089  -0.1417
 P7D  C20  C  C     0   0.536  -5.7137   1.4639   0.0537
 P7D  C24  C  CR15  0  -0.014  -1.5705  -1.1185   0.7103
 P7D  C01  C  CH3   0  -0.522   6.6303   3.0156  -0.9109
 P7D  C03  C  CH3   0  -0.522   6.5434   1.2249   0.6715
 P7D  C04  C  CH2   0  -0.328   4.5215   2.2593  -0.0838
 P7D  C05  C  CR6   0   0.109   3.6198   1.0682   0.0982
 P7D  C06  C  CR16  0  -0.298   2.7859   0.9664   1.2073
 P7D  C07  C  CR16  0  -0.208   1.9278  -0.1105   1.3584
 P7D  C08  C  CR6   0  -0.201   1.9090  -1.0905   0.3759
 P7D  C09  C  CR16  0  -0.220   2.7380  -1.0199  -0.7374
 P7D  C16  C  CR15  0  -0.410  -2.1468  -1.0091  -1.4679
 P7D  C18  C  C1    0  -0.249  -3.6531   0.1696   0.2897
 P7D  C19  C  C1    0  -0.427  -4.5996   0.6751  -0.5088
 P7D  N02  N  NT    0  -0.401   5.8729   1.8780  -0.4334
 P7D  N14  N  NR5   0  -0.623  -0.6634  -1.8175  -0.0424
 P7D  N22  N  NH1   0  -0.396  -6.5853   1.8824  -0.8932
 P7D  O12  O  OS    0  -0.614   1.1709  -3.4942  -0.3750
 P7D  O13  O  OS    0  -0.614   0.5622  -2.7089   1.9466
 P7D  O21  O  O     0  -0.480  -5.8622   1.6903   1.2440
 P7D  O23  O  OH1   0  -0.542  -7.5516   2.7815  -0.5575
 P7D  S11  S  S     0   1.391   0.7979  -2.4422   0.5446
 P7D  H1   H  HCR6  0   0.267   4.2539   0.1187  -1.7186
 P7D  H2   H  HCR5  0   0.312  -0.4175  -2.2188  -2.1434
 P7D  H3   H  HCR5  0   0.317  -1.4886  -1.0417   1.7822
 P7D  H4   H  HCH3  0   0.236   7.6316   2.6970  -1.2023
 P7D  H5   H  HCH3  0   0.235   6.1464   3.4450  -1.7893
 P7D  H6   H  HCH3  0   0.195   6.7380   3.8144  -0.1610
 P7D  H7   H  HCH3  0   0.196   6.6322   1.8679   1.5612
 P7D  H8   H  HCH3  0   0.238   6.0066   0.3226   0.9664
 P7D  H9   H  HCH3  0   0.237   7.5477   0.9257   0.3708
 P7D  H10  H  HCH2  0   0.264   4.1151   2.8673  -0.8980
 P7D  H11  H  HCH2  0   0.220   4.4838   2.8899   0.8198
 P7D  H12  H  HCR6  0   0.272   2.8108   1.7325   1.9717
 P7D  H13  H  HCR6  0   0.290   1.2959  -0.1747   2.2341
 P7D  H14  H  HCR6  0   0.289   2.7271  -1.7903  -1.4961
 P7D  H15  H  HCR5  0   0.262  -2.6748  -0.7917  -2.3829
 P7D  H16  H  H     0   0.264  -3.7261   0.3515   1.3573
 P7D  H17  H  H     0   0.267  -4.5718   0.5163  -1.5815
 P7D  H19  H  HNH1  0   0.413  -6.3423   1.8807  -1.8740
 P7D  H20  H  HOH1  0   0.478  -8.3681   2.2739  -0.4667

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
 P7D  C03  N02  single    1.448  0.020  1.448
 P7D  N02  C01  single    1.448  0.020  1.448
 P7D  N02  C04  single    1.447  0.020  1.447
 P7D  C04  C05  single    1.505  0.020  1.505
 P7D  C05  C06  aromatic  1.391  0.020  1.391
 P7D  C05  C10  aromatic  1.394  0.020  1.394
 P7D  C06  C07  aromatic  1.385  0.020  1.385
 P7D  C10  C09  aromatic  1.383  0.020  1.383
 P7D  C07  C08  aromatic  1.388  0.020  1.388
 P7D  C09  C08  aromatic  1.390  0.020  1.390
 P7D  C08  S11  single    1.758  0.020  1.758
 P7D  S11  O13  double    1.447  0.020  1.447
 P7D  S11  O12  double    1.446  0.020  1.446
 P7D  S11  N14  single    1.694  0.020  1.694
 P7D  N14  C15  aromatic  1.383  0.020  1.383
 P7D  N14  C24  aromatic  1.370  0.020  1.370
 P7D  C15  C16  aromatic  1.357  0.020  1.357
 P7D  C16  C17  aromatic  1.434  0.020  1.434
 P7D  C24  C17  aromatic  1.371  0.020  1.371
 P7D  C17  C18  single    1.444  0.020  1.444
 P7D  C18  C19  double    1.337  0.020  1.337
 P7D  C19  C20  single    1.476  0.020  1.476
 P7D  N22  C20  single    1.353  0.020  1.353
 P7D  N22  O23  single    1.362  0.020  1.362
 P7D  C20  O21  double    1.221  0.020  1.221
 P7D  C10  H1   single    0.930  0.020  1.080
 P7D  C15  H2   single    0.930  0.020  1.080
 P7D  C24  H3   single    0.930  0.020  1.080
 P7D  C01  H4   single    0.970  0.020  1.090
 P7D  C01  H5   single    0.970  0.020  1.090
 P7D  C01  H6   single    0.970  0.020  1.090
 P7D  C03  H7   single    0.970  0.020  1.090
 P7D  C03  H8   single    0.970  0.020  1.090
 P7D  C03  H9   single    0.970  0.020  1.090
 P7D  C04  H10  single    0.970  0.020  1.090
 P7D  C04  H11  single    0.970  0.020  1.090
 P7D  C06  H12  single    0.930  0.020  1.080
 P7D  C07  H13  single    0.930  0.020  1.080
 P7D  C09  H14  single    0.930  0.020  1.080
 P7D  C16  H15  single    0.930  0.020  1.080
 P7D  C18  H16  single    0.930  0.020  1.080
 P7D  C19  H17  single    0.930  0.020  1.080
 P7D  N22  H19  single    0.890  0.020  1.040
 P7D  O23  H20  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
 P7D  H1   C10  C09  119.46  3.000
 P7D  H1   C10  C05  119.64  3.000
 P7D  C09  C10  C05  120.90  3.000
 P7D  H2   C15  N14  121.64  3.000
 P7D  H2   C15  C16  130.78  3.000
 P7D  N14  C15  C16  107.56  3.000
 P7D  C18  C17  C16  129.03  3.000
 P7D  C18  C17  C24  123.91  3.000
 P7D  C16  C17  C24  107.06  3.000
 P7D  O21  C20  N22  123.13  3.000
 P7D  O21  C20  C19  124.22  3.000
 P7D  N22  C20  C19  112.62  3.000
 P7D  H3   C24  N14  122.16  3.000
 P7D  H3   C24  C17  130.08  3.000
 P7D  N14  C24  C17  107.75  3.000
 P7D  H6   C01  H5   107.84  3.000
 P7D  H6   C01  H4   107.71  3.000
 P7D  H5   C01  H4   107.88  3.000
 P7D  H6   C01  N02  113.37  3.000
 P7D  H5   C01  N02  110.05  3.000
 P7D  H4   C01  N02  109.81  3.000
 P7D  H9   C03  H8   107.52  3.000
 P7D  H9   C03  H7   107.98  3.000
 P7D  H8   C03  H7   107.72  3.000
 P7D  H9   C03  N02  109.87  3.000
 P7D  H8   C03  N02  110.59  3.000
 P7D  H7   C03  N02  112.98  3.000
 P7D  H11  C04  H10  106.22  3.000
 P7D  H11  C04  N02  112.38  3.000
 P7D  H10  C04  N02  108.27  3.000
 P7D  H11  C04  C05  109.45  3.000
 P7D  H10  C04  C05  107.89  3.000
 P7D  N02  C04  C05  112.35  3.000
 P7D  C06  C05  C04  120.89  3.000
 P7D  C06  C05  C10  119.07  3.000
 P7D  C04  C05  C10  120.02  3.000
 P7D  H12  C06  C07  119.17  3.000
 P7D  H12  C06  C05  119.82  3.000
 P7D  C07  C06  C05  121.00  3.000
 P7D  H13  C07  C08  121.55  3.000
 P7D  H13  C07  C06  119.75  3.000
 P7D  C08  C07  C06  118.70  3.000
 P7D  S11  C08  C09  119.53  3.000
 P7D  S11  C08  C07  118.93  3.000
 P7D  C09  C08  C07  121.54  3.000
 P7D  H14  C09  C08  121.31  3.000
 P7D  H14  C09  C10  119.90  3.000
 P7D  C08  C09  C10  118.79  3.000
 P7D  H15  C16  C17  127.04  3.000
 P7D  H15  C16  C15  125.10  3.000
 P7D  C17  C16  C15  107.86  3.000
 P7D  H16  C18  C19  118.44  3.000
 P7D  H16  C18  C17  115.92  3.000
 P7D  C19  C18  C17  125.63  3.000
 P7D  H17  C19  C18  121.13  3.000
 P7D  H17  C19  C20  118.31  3.000
 P7D  C18  C19  C20  120.56  3.000
 P7D  C04  N02  C03  111.53  3.000
 P7D  C04  N02  C01  111.17  3.000
 P7D  C03  N02  C01  111.34  3.000
 P7D  S11  N14  C24  124.66  3.000
 P7D  C24  N14  C15  109.76  3.000
 P7D  S11  N14  C15  124.74  3.000
 P7D  H19  N22  O23  114.27  3.000
 P7D  H19  N22  C20  121.59  3.000
 P7D  O23  N22  C20  119.25  3.000
 P7D  H20  O23  N22  106.03  3.000
 P7D  O13  S11  O12  121.62  3.000
 P7D  O12  S11  N14  105.69  3.000
 P7D  O13  S11  N14  105.26  3.000
 P7D  N14  S11  C08  103.20  3.000
 P7D  O12  S11  C08  109.59  3.000
 P7D  O13  S11  C08  109.74  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
 P7D  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 P7D  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 P7D  CONST_03  C17  C24  N14  C15     0.00   0.0  0
 P7D  CONST_04  C24  C17  C16  C15     0.00   0.0  0
 P7D  CONST_05  N14  C15  C16  C17     0.00   0.0  0
 P7D  CONST_06  C16  C15  N14  C24     0.00   0.0  0
 P7D  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 P7D  CONST_08  C08  C09  C10  C05     0.00   0.0  0
 P7D  CONST_09  C09  C10  C05  C06     0.00   0.0  0
 P7D  CONST_10  C09  C08  C07  C06     0.00   0.0  0
 P7D  CONST_11  N14  C24  C17  C16     0.00   0.0  0
 P7D  CONST_12  S11  C08  C09  C10   180.00   0.0  0
 P7D  CONST_13  C18  C17  C16  C15   180.00   0.0  0
 P7D  CONST_14  S11  N14  C24  C17   180.00   0.0  0
 P7D  CONST_15  C07  C06  C05  C04   180.00   0.0  0
 P7D  CONST_16  C09  C10  C05  C04   180.00   0.0  0
 P7D  CONST_17  S11  C08  C07  C06   180.00   0.0  0
 P7D  CONST_18  S11  N14  C15  C16   180.00   0.0  0
 P7D  CONST_19  N14  C24  C17  C18   180.00   0.0  0
 P7D  CONST_20  H12  C06  C05  C10   180.00   0.0  0
 P7D  CONST_21  H3   C24  N14  C15   180.00   0.0  0
 P7D  CONST_22  H2   C15  C16  C17   180.00   0.0  0
 P7D  CONST_23  H15  C16  C17  C24   180.00   0.0  0
 P7D  CONST_24  H13  C07  C06  C05   180.00   0.0  0
 P7D  CONST_25  H14  C09  C10  C05   180.00   0.0  0
 P7D  CONST_26  H1   C10  C05  C06   180.00   0.0  0
 P7D  CONST_27  O23  N22  C20  C19   180.00   0.0  0
 P7D  CONST_28  O23  N22  C20  O21     0.00   0.0  0
 P7D  Var_01    C08  S11  N14  C15    82.05  30.0  3
 P7D  Var_02    N14  S11  C08  C07    82.32  30.0  2
 P7D  Var_03    N02  C04  C05  C10   -48.62  30.0  2
 P7D  Var_04    C19  C18  C17  C24  -179.53  30.0  2
 P7D  Var_05    C20  C19  C18  C17  -179.67   0.0  2
 P7D  Var_06    C05  C04  N02  C01   166.31  30.0  3
 P7D  Var_07    N22  C20  C19  C18  -179.25  30.0  2
 P7D  Var_08    H7   C03  N02  C01    63.95  30.0  3
 P7D  Var_09    H4   C01  N02  C03    57.07  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
 P7D  plan-1  C15  0.020
 P7D  plan-1  C17  0.020
 P7D  plan-1  C24  0.020
 P7D  plan-1  C16  0.020
 P7D  plan-1  C18  0.020
 P7D  plan-1  N14  0.020
 P7D  plan-1  S11  0.020
 P7D  plan-1  H2   0.020
 P7D  plan-1  H3   0.020
 P7D  plan-1  H15  0.020
 P7D  plan-2  C10  0.020
 P7D  plan-2  C04  0.020
 P7D  plan-2  C05  0.020
 P7D  plan-2  C06  0.020
 P7D  plan-2  C07  0.020
 P7D  plan-2  C08  0.020
 P7D  plan-2  C09  0.020
 P7D  plan-2  S11  0.020
 P7D  plan-2  H1   0.020
 P7D  plan-2  H12  0.020
 P7D  plan-2  H13  0.020
 P7D  plan-2  H14  0.020
 P7D  plan-3  C20  0.020
 P7D  plan-3  C19  0.020
 P7D  plan-3  N22  0.020
 P7D  plan-3  O21  0.020
 P7D  plan-3  O23  0.020
 P7D  plan-3  H19  0.020
 P7D  plan-4  C17  0.020
 P7D  plan-4  C20  0.020
 P7D  plan-4  C18  0.020
 P7D  plan-4  C19  0.020
 P7D  plan-4  H16  0.020
 P7D  plan-4  H17  0.020

