# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:14:50 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H]([C@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O)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
 KQ8  KQ8  '(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid'  ligand  52  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KQ8
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
 KQ8  C1   C  CR15   0  -0.131  -2.6096  -1.3253   0.6347
 KQ8  C2   C  CH2    0  -0.461  -1.7698  -0.7886   1.8199
 KQ8  C3   C  CH2    0  -0.281  -0.8578  -0.0793  -0.2756
 KQ8  C4   C  CR15   0  -0.391  -0.4562  -0.3381   1.1757
 KQ8  C5   C  CR5    0  -0.214   1.8243   1.1376   1.2738
 KQ8  C6   C  CR5    0   0.190   2.2768   1.8592   0.2296
 KQ8  C9   C  CH1    0  -0.356   3.5139  -0.9418  -0.4266
 KQ8  C14  C  CH3    0  -0.649   3.6337   0.8535   2.9926
 KQ8  C13  C  CR15   0  -0.243   2.9475   0.2533   1.7681
 KQ8  C12  C  C      0   0.407   3.5167  -2.2632   0.3685
 KQ8  C    C  CH2    0  -0.277  -3.9300  -0.5732   0.5253
 KQ8  C10  C  CH1    0   0.052   4.4883  -1.0644  -1.6062
 KQ8  C7   C  C      0   0.351   1.5804   2.8744  -0.6555
 KQ8  C8   C  CR15   0  -0.085   3.8637   0.2205   0.5255
 KQ8  N1   N  NC1    0  -0.734  -4.6211  -1.0262  -0.6749
 KQ8  N2   N  NR15   0  -0.595  -1.8250  -1.1233  -0.5870
 KQ8  N3   N  NR15   0  -0.637   3.5911   1.5367  -0.0531
 KQ8  O1   O  O      0  -0.572   0.5149   3.3629  -0.2499
 KQ8  O2   O  OH1    0  -0.670   4.5702   0.1228  -2.3899
 KQ8  O3   O  OC    -1  -0.601   2.4423  -2.8871   0.4719
 KQ8  O4   O  O      0  -0.615   4.6153  -2.5975   0.8632
 KQ8  S    S  S      0   1.489  -6.0872  -0.3724  -1.0286
 KQ8  S1   S  S2     0  -0.028   0.2496   1.1100   2.0202
 KQ8  H    H  HCR5   0   0.261  -2.8294  -2.3884   0.7485
 KQ8  H10  H  HCH2   0   0.240  -2.2757   0.0535   2.3033
 KQ8  H11  H  HCH2   0   0.258  -1.6112  -1.5459   2.5865
 KQ8  H14  H  HCH2   0   0.226  -1.3170   0.9088  -0.3640
 KQ8  H13  H  HCH2   0   0.249  -0.0136  -0.1096  -0.9638
 KQ8  H1   H  HCR5   0   0.280   0.2829  -1.1448   1.2021
 KQ8  H2   H  HCH1   0   0.212   2.5023  -0.7700  -0.8182
 KQ8  H23  H  HCH3   0   0.219   2.9250   0.9637   3.8155
 KQ8  H24  H  HCH3   0   0.219   4.4509   0.2168   3.3397
 KQ8  H25  H  HCH3   0   0.217   4.0448   1.8398   2.7691
 KQ8  H4   H  HCR5   0   0.241   2.5827  -0.7420   2.0297
 KQ8  H6   H  HNC2   0   0.413  -5.3667   1.5495  -1.9631
 KQ8  H5   H  HNC2   0   0.413  -5.7668   1.7623  -0.3549
 KQ8  H8   H  HCH2   0   0.265  -4.5418  -0.7790   1.4036
 KQ8  H9   H  HCH2   0   0.228  -3.7332   0.5069   0.5013
 KQ8  H3   H  HCH1   0   0.209   5.4942  -1.1998  -1.1994
 KQ8  H17  H  HCR5   0   0.209   4.9160   0.1389   0.8145
 KQ8  H7   H  HNC1   0   0.402  -3.9891  -1.0204  -1.4742
 KQ8  H26  H  HNR5   0   0.357  -1.3331  -1.9776  -0.8135
 KQ8  H16  H  HNR5   0   0.354   3.8646   1.6737  -1.0136
 KQ8  H21  H  HOH1   0   0.437   3.7206   0.2479  -2.8274
 KQ8  C11  C  CH3    0  -0.691   4.1602  -2.2510  -2.5039
 KQ8  H19  H  HCH3   0   0.216   3.1430  -2.1776  -2.8976
 KQ8  N    N  NC2    0  -0.893  -5.9837   1.2646  -1.2109
 KQ8  O    O  OC    -1  -0.605   2.1609   3.1099  -1.7368
 KQ8  O5   O  OS     0  -0.677  -6.9294  -0.5819   0.1333
 KQ8  O6   O  OS     0  -0.670  -6.4642  -0.9016  -2.3243
 KQ8  H20  H  HCH3   0   0.231   4.8490  -2.2947  -3.3489
 KQ8  H18  H  HCH3   0   0.232   4.2383  -3.1969  -1.9695

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
 KQ8  O3   C12  deloc   1.247  0.020  1.247
 KQ8  O4   C12  deloc   1.250  0.020  1.250
 KQ8  C12  C9   single  1.542  0.020  1.542
 KQ8  C11  C10  single  1.524  0.020  1.524
 KQ8  C9   C10  single  1.535  0.020  1.535
 KQ8  C9   C8   single  1.543  0.020  1.543
 KQ8  C10  O2   single  1.425  0.020  1.425
 KQ8  C8   N3   single  1.463  0.020  1.463
 KQ8  C8   C13  single  1.544  0.020  1.544
 KQ8  N3   C6   single  1.383  0.020  1.383
 KQ8  C13  C14  single  1.527  0.020  1.527
 KQ8  C13  C5   single  1.513  0.020  1.513
 KQ8  C6   C7   single  1.516  0.020  1.516
 KQ8  C6   C5   double  1.348  0.020  1.348
 KQ8  O    C7   deloc   1.250  0.020  1.250
 KQ8  C7   O1   deloc   1.240  0.020  1.240
 KQ8  C5   S1   single  1.743  0.020  1.743
 KQ8  S1   C4   single  1.819  0.020  1.819
 KQ8  C2   C4   single  1.531  0.020  1.531
 KQ8  C2   C1   single  1.549  0.020  1.549
 KQ8  C4   C3   single  1.528  0.020  1.528
 KQ8  C1   C    single  1.523  0.020  1.523
 KQ8  C1   N2   single  1.466  0.020  1.466
 KQ8  C3   N2   single  1.457  0.020  1.457
 KQ8  C    N1   single  1.457  0.020  1.457
 KQ8  N1   S    single  1.644  0.020  1.644
 KQ8  O5   S    double  1.450  0.020  1.450
 KQ8  S    O6   double  1.450  0.020  1.450
 KQ8  S    N    single  1.650  0.020  1.650
 KQ8  C1   H    single  0.970  0.020  1.090
 KQ8  C2   H10  single  0.970  0.020  1.090
 KQ8  C2   H11  single  0.970  0.020  1.090
 KQ8  C3   H14  single  0.970  0.020  1.090
 KQ8  C3   H13  single  0.970  0.020  1.090
 KQ8  C4   H1   single  0.970  0.020  1.090
 KQ8  C9   H2   single  0.970  0.020  1.090
 KQ8  C11  H19  single  0.970  0.020  1.090
 KQ8  C11  H20  single  0.970  0.020  1.090
 KQ8  C11  H18  single  0.970  0.020  1.090
 KQ8  C14  H23  single  0.970  0.020  1.090
 KQ8  C14  H24  single  0.970  0.020  1.090
 KQ8  C14  H25  single  0.970  0.020  1.090
 KQ8  C13  H4   single  0.970  0.020  1.090
 KQ8  N    H6   single  0.890  0.020  1.040
 KQ8  N    H5   single  0.890  0.020  1.040
 KQ8  C    H8   single  0.970  0.020  1.090
 KQ8  C    H9   single  0.970  0.020  1.090
 KQ8  C10  H3   single  0.970  0.020  1.090
 KQ8  C8   H17  single  0.970  0.020  1.090
 KQ8  N1   H7   single  0.890  0.020  1.040
 KQ8  N2   H26  single  0.890  0.020  1.040
 KQ8  N3   H16  single  0.890  0.020  1.040
 KQ8  O2   H21  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
 KQ8  H    C1   N2   109.20  3.000
 KQ8  H    C1   C    108.29  3.000
 KQ8  N2   C1   C    109.63  3.000
 KQ8  H    C1   C2   111.53  3.000
 KQ8  N2   C1   C2   107.45  3.000
 KQ8  C    C1   C2   110.73  3.000
 KQ8  H11  C2   H10  106.93  3.000
 KQ8  H11  C2   C4   112.08  3.000
 KQ8  H10  C2   C4   110.85  3.000
 KQ8  H11  C2   C1   112.13  3.000
 KQ8  H10  C2   C1   110.73  3.000
 KQ8  C4   C2   C1   104.20  3.000
 KQ8  H13  C3   H14  107.43  3.000
 KQ8  H13  C3   N2   111.07  3.000
 KQ8  H14  C3   N2   110.58  3.000
 KQ8  H13  C3   C4   113.05  3.000
 KQ8  H14  C3   C4   109.89  3.000
 KQ8  N2   C3   C4   104.84  3.000
 KQ8  H1   C4   S1   108.27  3.000
 KQ8  H1   C4   C3   108.98  3.000
 KQ8  S1   C4   C3   114.09  3.000
 KQ8  H1   C4   C2   110.64  3.000
 KQ8  C3   C4   C2   102.95  3.000
 KQ8  S1   C4   C2   111.83  3.000
 KQ8  S1   C5   C13  121.45  3.000
 KQ8  S1   C5   C6   130.07  3.000
 KQ8  C13  C5   C6   108.48  3.000
 KQ8  N3   C6   C7   118.26  3.000
 KQ8  C7   C6   C5   131.04  3.000
 KQ8  N3   C6   C5   110.66  3.000
 KQ8  H2   C9   C8   108.12  3.000
 KQ8  H2   C9   C10  108.85  3.000
 KQ8  C8   C9   C10  112.99  3.000
 KQ8  H2   C9   C12  108.63  3.000
 KQ8  C8   C9   C12  109.09  3.000
 KQ8  C10  C9   C12  109.07  3.000
 KQ8  H25  C14  H24  108.05  3.000
 KQ8  H25  C14  H23  107.91  3.000
 KQ8  H24  C14  H23  107.76  3.000
 KQ8  H25  C14  C13  111.11  3.000
 KQ8  H24  C14  C13  111.22  3.000
 KQ8  H23  C14  C13  110.64  3.000
 KQ8  H4   C13  C8   111.81  3.000
 KQ8  H4   C13  C14  108.44  3.000
 KQ8  C8   C13  C14  112.77  3.000
 KQ8  H4   C13  C5   111.29  3.000
 KQ8  C14  C13  C5   111.48  3.000
 KQ8  C8   C13  C5   100.96  3.000
 KQ8  O4   C12  O3   126.20  3.000
 KQ8  O4   C12  C9   115.76  3.000
 KQ8  O3   C12  C9   118.04  3.000
 KQ8  H9   C    H8   107.69  3.000
 KQ8  H9   C    N1   111.89  3.000
 KQ8  H8   C    N1   109.80  3.000
 KQ8  H9   C    C1   109.38  3.000
 KQ8  H8   C    C1   109.59  3.000
 KQ8  N1   C    C1   108.47  3.000
 KQ8  H3   C10  O2   104.77  3.000
 KQ8  H3   C10  C11  108.71  3.000
 KQ8  O2   C10  C11  109.71  3.000
 KQ8  H3   C10  C9   107.93  3.000
 KQ8  O2   C10  C9   113.12  3.000
 KQ8  C11  C10  C9   112.23  3.000
 KQ8  O1   C7   O    127.43  3.000
 KQ8  O1   C7   C6   117.86  3.000
 KQ8  O    C7   C6   114.70  3.000
 KQ8  H17  C8   N3   110.53  3.000
 KQ8  H17  C8   C13  111.07  3.000
 KQ8  N3   C8   C13  100.86  3.000
 KQ8  H17  C8   C9   108.96  3.000
 KQ8  C13  C8   C9   112.22  3.000
 KQ8  N3   C8   C9   113.04  3.000
 KQ8  H7   N1   S    112.47  3.000
 KQ8  H7   N1   C    110.49  3.000
 KQ8  S    N1   C    118.46  3.000
 KQ8  H26  N2   C3   109.28  3.000
 KQ8  H26  N2   C1   109.30  3.000
 KQ8  C3   N2   C1   106.02  3.000
 KQ8  H16  N3   C8   116.65  3.000
 KQ8  H16  N3   C6   114.90  3.000
 KQ8  C8   N3   C6   107.82  3.000
 KQ8  H21  O2   C10  107.88  3.000
 KQ8  O6   S    O5   120.82  3.000
 KQ8  O6   S    N1   106.20  3.000
 KQ8  O5   S    N1   106.74  3.000
 KQ8  O6   S    N    106.24  3.000
 KQ8  O5   S    N    105.56  3.000
 KQ8  N1   S    N    111.25  3.000
 KQ8  C5   S1   C4    99.46  3.000
 KQ8  H18  C11  H20  107.46  3.000
 KQ8  H18  C11  H19  107.56  3.000
 KQ8  H20  C11  H19  108.13  3.000
 KQ8  H18  C11  C10  111.82  3.000
 KQ8  H20  C11  C10  110.58  3.000
 KQ8  H19  C11  C10  111.11  3.000
 KQ8  H5   N    H6   111.00  3.000
 KQ8  H5   N    S    114.02  3.000
 KQ8  H6   N    S    113.51  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
 KQ8  Var_01  C4   C3  N2  C1     36.70  30.0  1
 KQ8  Var_02  C8   N3  C6  C5     20.67  30.0  1
 KQ8  Var_03  N3   C6  C5  C13     1.10  30.0  1
 KQ8  Var_04  C13  C5  S1  C4    -82.40  30.0  1
 KQ8  Var_05  O    C7  C6  C5   -162.37  30.0  2
 KQ8  Var_06  S    N1  C   C1    179.74  30.0  3
 KQ8  Var_07  C    N1  S   N      59.18  30.0  1
 KQ8  Var_08  H6   N   S   N1     60.87  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
 KQ8  chir_01  C1   C2  C    N2   negativ
 KQ8  chir_02  C4   S1  C3   C2   positiv
 KQ8  chir_03  C9   C8  C10  C12  negativ
 KQ8  chir_04  C13  C8  C14  C5   negativ
 KQ8  chir_05  C10  O2  C11  C9   positiv
 KQ8  chir_06  C8   N3  C13  C9   negativ

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
 KQ8  plan-1  C6   0.020
 KQ8  plan-1  C8   0.020
 KQ8  plan-1  N3   0.020
 KQ8  plan-1  H16  0.020
 KQ8  plan-2  C9   0.020
 KQ8  plan-2  C12  0.020
 KQ8  plan-2  O3   0.020
 KQ8  plan-2  O4   0.020
 KQ8  plan-3  C6   0.020
 KQ8  plan-3  C7   0.020
 KQ8  plan-3  O1   0.020
 KQ8  plan-3  O    0.020

