# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:25:26 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: {5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
#
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
 S11  S11  '{5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate'  ligand  49  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S11
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
 S11  N1    N   N     0  -0.453   2.6082   0.3192  -1.5047
 S11  C2    C   CR5   0   0.223   2.5810   0.7337  -0.2125
 S11  C3    C   CR5   0  -0.010   1.3787   1.3487   0.0415
 S11  N4    N   NR5   0  -0.449   0.6687   1.3030  -1.1453
 S11  C5    C   CR5   0   0.431   1.4614   0.6726  -2.0362
 S11  C6    C   CR6   0  -0.137  -0.0778   0.8675   2.3342
 S11  S1    S   S2    0   0.115   0.8215   2.1375   1.4780
 S11  C7    C   CR16  0  -0.208  -0.9405   1.2868   3.3413
 S11  C8    C   CR6   0  -0.034  -1.6356   0.3306   4.0623
 S11  CL1   CL  CL    0  -0.101  -2.7121   0.8418   5.3131
 S11  C9    C   CR16  0  -0.179  -1.5073  -1.0253   3.8030
 S11  C10   C   CR6   0  -0.039  -0.6419  -1.4060   2.7909
 S11  CL2   CL  CL    0  -0.101  -0.4578  -3.0860   2.4315
 S11  C11   C   CR16  0  -0.202   0.0841  -0.4830   2.0569
 S11  C12   C   CH1   0  -0.341   3.7311   0.5225   0.7180
 S11  C13   C   CH3   0  -0.645   4.0076  -0.9667   0.9244
 S11  C14   C   CH3   0  -0.645   4.9781   1.2413   0.2020
 S11  C15   C   CH2   0  -0.410  -0.6169   1.9144  -1.4181
 S11  C16   C   CR6   0   0.205  -1.6951   0.9265  -1.7713
 S11  C21   C   CR16  0  -0.338  -1.9511  -0.1929  -0.9895
 S11  C20   C   CR16  0  -0.064  -2.9853  -1.0395  -1.3505
 S11  N19   N   N     0  -0.406  -3.7575  -0.8443  -2.4150
 S11  C18   C   CR16  0  -0.053  -3.5070   0.2218  -3.1620
 S11  C17   C   CR16  0  -0.380  -2.4956   1.1314  -2.8844
 S11  CA    C   CH2   0  -0.257   1.0702   0.4079  -3.4455
 S11  O22   O   O2    0  -0.472   0.2684  -0.7695  -3.4495
 S11  C23   C   C     0   0.734  -0.4536  -1.0083  -4.5549
 S11  N24   N   NH2   0  -0.825  -1.1843  -2.1263  -4.4158
 S11  O25   O   O     0  -0.512  -0.4099  -0.3133  -5.5479
 S11  H7    H   HCR6  0   0.297  -1.0760   2.3389   3.5565
 S11  H9    H   HCR6  0   0.306  -2.0670  -1.7578   4.3666
 S11  H11   H   HCR6  0   0.306   0.7550  -0.8140   1.2754
 S11  H12   H   HCH1  0   0.241   3.4550   0.9571   1.6832
 S11  H131  H   HCH3  0   0.234   4.8229  -1.1080   1.6352
 S11  H132  H   HCH3  0   0.225   3.1343  -1.4899   1.3163
 S11  H133  H   HCH3  0   0.225   4.2922  -1.4459  -0.0134
 S11  H141  H   HCH3  0   0.224   5.2942   0.8283  -0.7569
 S11  H142  H   HCH3  0   0.231   4.7975   2.3083   0.0673
 S11  H143  H   HCH3  0   0.231   5.8033   1.1274   0.9063
 S11  H151  H   HCH2  0   0.308  -0.9076   2.4692  -0.5251
 S11  H152  H   HCH2  0   0.301  -0.5008   2.6492  -2.2160
 S11  H21   H   HCR6  0   0.265  -1.3646  -0.4114  -0.1068
 S11  H20   H   HCR6  0   0.266  -3.2021  -1.9149  -0.7479
 S11  H18   H   HCR6  0   0.269  -4.1391   0.3662  -4.0310
 S11  H17   H   HCR6  0   0.276  -2.3423   1.9812  -3.5371
 S11  HA1   H   HCH2  0   0.260   0.5270   1.2553  -3.8684
 S11  HA2   H   HCH2  0   0.276   1.9745   0.2602  -4.0377
 S11  H241  H   HNH2  0   0.408  -1.8671  -2.3427  -5.1213
 S11  H242  H   HNH2  0   0.404  -1.3053  -2.5591  -3.5157

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
 S11  N1   C2    aromatic  1.357  0.020  1.357
 S11  N1   C5    aromatic  1.312  0.020  1.312
 S11  C2   C3    aromatic  1.374  0.020  1.374
 S11  C2   C12   single    1.494  0.020  1.494
 S11  C3   N4    aromatic  1.384  0.020  1.384
 S11  C3   S1    single    1.731  0.020  1.731
 S11  N4   C5    aromatic  1.349  0.020  1.349
 S11  N4   C15   single    1.449  0.020  1.449
 S11  C5   CA    single    1.486  0.020  1.486
 S11  C6   S1    single    1.776  0.020  1.776
 S11  C6   C7    aromatic  1.391  0.020  1.391
 S11  C6   C11   aromatic  1.388  0.020  1.388
 S11  C7   C8    aromatic  1.385  0.020  1.385
 S11  C7   H7    single    0.930  0.020  1.080
 S11  C8   CL1   single    1.728  0.020  1.728
 S11  C8   C9    aromatic  1.386  0.020  1.386
 S11  C9   C10   aromatic  1.385  0.020  1.385
 S11  C9   H9    single    0.930  0.020  1.080
 S11  C10  CL2   single    1.728  0.020  1.728
 S11  C10  C11   aromatic  1.385  0.020  1.385
 S11  C11  H11   single    0.930  0.020  1.080
 S11  C12  C13   single    1.529  0.020  1.529
 S11  C12  C14   single    1.529  0.020  1.529
 S11  C12  H12   single    0.970  0.020  1.090
 S11  C13  H131  single    0.970  0.020  1.090
 S11  C13  H132  single    0.970  0.020  1.090
 S11  C13  H133  single    0.970  0.020  1.090
 S11  C14  H141  single    0.970  0.020  1.090
 S11  C14  H142  single    0.970  0.020  1.090
 S11  C14  H143  single    0.970  0.020  1.090
 S11  C15  C16   single    1.504  0.020  1.504
 S11  C15  H151  single    0.970  0.020  1.090
 S11  C15  H152  single    0.970  0.020  1.090
 S11  C16  C21   aromatic  1.389  0.020  1.389
 S11  C16  C17   aromatic  1.386  0.020  1.386
 S11  C21  C20   aromatic  1.384  0.020  1.384
 S11  C21  H21   single    0.930  0.020  1.080
 S11  C20  N19   aromatic  1.330  0.020  1.330
 S11  C20  H20   single    0.930  0.020  1.080
 S11  N19  C18   aromatic  1.326  0.020  1.326
 S11  C18  C17   aromatic  1.388  0.020  1.388
 S11  C18  H18   single    0.930  0.020  1.080
 S11  C17  H17   single    0.930  0.020  1.080
 S11  CA   O22   single    1.425  0.020  1.425
 S11  CA   HA1   single    0.970  0.020  1.090
 S11  CA   HA2   single    0.970  0.020  1.090
 S11  O22  C23   single    1.342  0.020  1.342
 S11  C23  N24   single    1.343  0.020  1.343
 S11  C23  O25   double    1.213  0.020  1.213
 S11  N24  H241  single    0.890  0.020  1.040
 S11  N24  H242  single    0.890  0.020  1.040

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
 S11  C5    N1   C2    106.61  3.000
 S11  C12   C2   C3    128.43  3.000
 S11  C12   C2   N1    122.29  3.000
 S11  C3    C2   N1    109.28  3.000
 S11  S1    C3   N4    124.17  3.000
 S11  S1    C3   C2    129.72  3.000
 S11  N4    C3   C2    106.00  3.000
 S11  C15   N4   C5    126.45  3.000
 S11  C15   N4   C3    127.05  3.000
 S11  C5    N4   C3    106.28  3.000
 S11  CA    C5   N4    123.70  3.000
 S11  CA    C5   N1    124.47  3.000
 S11  N4    C5   N1    111.83  3.000
 S11  C11   C6   C7    120.69  3.000
 S11  C11   C6   S1    122.70  3.000
 S11  C7    C6   S1    116.58  3.000
 S11  C6    S1   C3    103.72  3.000
 S11  H7    C7   C8    120.32  3.000
 S11  H7    C7   C6    120.98  3.000
 S11  C8    C7   C6    118.70  3.000
 S11  C9    C8   CL1   118.84  3.000
 S11  C9    C8   C7    122.11  3.000
 S11  CL1   C8   C7    119.04  3.000
 S11  H9    C9   C10   121.23  3.000
 S11  H9    C9   C8    121.17  3.000
 S11  C10   C9   C8    117.60  3.000
 S11  C11   C10  CL2   118.81  3.000
 S11  C11   C10  C9    122.12  3.000
 S11  CL2   C10  C9    119.07  3.000
 S11  H11   C11  C10   120.27  3.000
 S11  H11   C11  C6    120.95  3.000
 S11  C10   C11  C6    118.78  3.000
 S11  H12   C12  C14   108.47  3.000
 S11  H12   C12  C13   108.27  3.000
 S11  C14   C12  C13   110.86  3.000
 S11  H12   C12  C2    107.40  3.000
 S11  C14   C12  C2    110.56  3.000
 S11  C13   C12  C2    111.16  3.000
 S11  H133  C13  H132  107.87  3.000
 S11  H133  C13  H131  107.95  3.000
 S11  H132  C13  H131  107.58  3.000
 S11  H133  C13  C12   111.04  3.000
 S11  H132  C13  C12   111.78  3.000
 S11  H131  C13  C12   110.45  3.000
 S11  H143  C14  H142  107.89  3.000
 S11  H143  C14  H141  107.99  3.000
 S11  H142  C14  H141  108.05  3.000
 S11  H143  C14  C12   110.49  3.000
 S11  H142  C14  C12   111.51  3.000
 S11  H141  C14  C12   110.79  3.000
 S11  H152  C15  H151  106.53  3.000
 S11  H152  C15  C16   110.29  3.000
 S11  H151  C15  C16   109.58  3.000
 S11  H152  C15  N4    109.11  3.000
 S11  H151  C15  N4    107.27  3.000
 S11  C16   C15  N4    113.76  3.000
 S11  C17   C16  C21   117.68  3.000
 S11  C17   C16  C15   120.35  3.000
 S11  C21   C16  C15   121.95  3.000
 S11  H21   C21  C20   119.61  3.000
 S11  H21   C21  C16   121.46  3.000
 S11  C20   C21  C16   118.93  3.000
 S11  H20   C20  N19   116.57  3.000
 S11  H20   C20  C21   119.87  3.000
 S11  N19   C20  C21   123.56  3.000
 S11  C18   N19  C20   117.35  3.000
 S11  H18   C18  C17   119.85  3.000
 S11  H18   C18  N19   116.65  3.000
 S11  C17   C18  N19   123.50  3.000
 S11  H17   C17  C18   119.80  3.000
 S11  H17   C17  C16   121.23  3.000
 S11  C18   C17  C16   118.97  3.000
 S11  HA2   CA   HA1   107.90  3.000
 S11  HA2   CA   O22   110.67  3.000
 S11  HA1   CA   O22   111.12  3.000
 S11  HA2   CA   C5    108.70  3.000
 S11  HA1   CA   C5    111.10  3.000
 S11  O22   CA   C5    107.34  3.000
 S11  C23   O22  CA    116.89  3.000
 S11  O25   C23  N24   125.56  3.000
 S11  O25   C23  O22   123.59  3.000
 S11  N24   C23  O22   110.83  3.000
 S11  H242  N24  H241  116.96  3.000
 S11  H242  N24  C23   121.09  3.000
 S11  H241  N24  C23   118.43  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
 S11  CONST_01  N4    C3   C2   N1      0.00   0.0  0
 S11  CONST_02  C3    N4   C5   N1      0.00   0.0  0
 S11  CONST_03  N4    C5   N1   C2      0.00   0.0  0
 S11  CONST_04  C5    N4   C3   C2      0.00   0.0  0
 S11  CONST_05  C5    N1   C2   C3      0.00   0.0  0
 S11  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 S11  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 S11  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 S11  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 S11  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 S11  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 S11  CONST_12  N19   C20  C21  C16     0.00   0.0  0
 S11  CONST_13  N19   C18  C17  C16     0.00   0.0  0
 S11  CONST_14  C18   C17  C16  C21     0.00   0.0  0
 S11  CONST_15  C18   N19  C20  C21     0.00   0.0  0
 S11  CONST_16  C17   C16  C21  C20     0.00   0.0  0
 S11  CONST_17  C17   C18  N19  C20     0.00   0.0  0
 S11  CONST_18  S1    C3   C2   N1    180.00   0.0  0
 S11  CONST_19  C15   N4   C5   N1    180.00   0.0  0
 S11  CONST_20  CA    C5   N1   C2    180.00   0.0  0
 S11  CONST_21  C15   N4   C3   C2    180.00   0.0  0
 S11  CONST_22  CA    C5   N4   C3    180.00   0.0  0
 S11  CONST_23  C12   C2   C3   N4    180.00   0.0  0
 S11  CONST_24  C12   C2   N1   C5    180.00   0.0  0
 S11  CONST_25  S1    C3   N4   C5    180.00   0.0  0
 S11  CONST_26  CL1   C8   C7   C6    180.00   0.0  0
 S11  CONST_27  CL2   C10  C11  C6    180.00   0.0  0
 S11  CONST_28  C8    C7   C6   S1    180.00   0.0  0
 S11  CONST_29  C10   C11  C6   S1    180.00   0.0  0
 S11  CONST_30  CL2   C10  C9   C8    180.00   0.0  0
 S11  CONST_31  C10   C9   C8   CL1   180.00   0.0  0
 S11  CONST_32  C20   C21  C16  C15   180.00   0.0  0
 S11  CONST_33  C18   C17  C16  C15   180.00   0.0  0
 S11  CONST_34  H11   C11  C6   C7    180.00   0.0  0
 S11  CONST_35  H9    C9   C8   C7    180.00   0.0  0
 S11  CONST_36  H7    C7   C8   C9    180.00   0.0  0
 S11  CONST_37  H20   C20  C21  C16   180.00   0.0  0
 S11  CONST_38  H18   C18  C17  C16   180.00   0.0  0
 S11  CONST_39  H17   C17  C16  C21   180.00   0.0  0
 S11  CONST_40  H21   C21  C20  N19   180.00   0.0  0
 S11  Var_01    C16   C15  N4   C3   -118.45  30.0  2
 S11  Var_02    C7    C6   S1   C3   -163.24  30.0  3
 S11  Var_03    C21   C16  C15  N4     50.35  30.0  2
 S11  Var_04    C13   C12  C2   N1    -62.38  30.0  2
 S11  Var_05    O22   CA   C5   N1     97.43  30.0  2
 S11  Var_06    H131  C13  C12  C2   -177.78  30.0  3
 S11  Var_07    H141  C14  C12  C2    -63.14  30.0  3
 S11  Var_08    N24   C23  O22  CA   -178.55  30.0  3
 S11  Var_09    H241  N24  C23  O22   171.36  30.0  2

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
 S11  plan-1  N1   0.020
 S11  plan-1  C2   0.020
 S11  plan-1  C3   0.020
 S11  plan-1  N4   0.020
 S11  plan-1  C5   0.020
 S11  plan-1  S1   0.020
 S11  plan-1  C12  0.020
 S11  plan-1  C15  0.020
 S11  plan-1  CA   0.020
 S11  plan-2  C6   0.020
 S11  plan-2  S1   0.020
 S11  plan-2  C7   0.020
 S11  plan-2  C8   0.020
 S11  plan-2  CL1  0.020
 S11  plan-2  C9   0.020
 S11  plan-2  C10  0.020
 S11  plan-2  CL2  0.020
 S11  plan-2  C11  0.020
 S11  plan-2  H7   0.020
 S11  plan-2  H9   0.020
 S11  plan-2  H11  0.020
 S11  plan-3  C15  0.020
 S11  plan-3  C16  0.020
 S11  plan-3  C21  0.020
 S11  plan-3  C20  0.020
 S11  plan-3  N19  0.020
 S11  plan-3  C18  0.020
 S11  plan-3  C17  0.020
 S11  plan-3  H21  0.020
 S11  plan-3  H20  0.020
 S11  plan-3  H18  0.020
 S11  plan-3  H17  0.020
 S11  plan-4  O22  0.020
 S11  plan-4  C23  0.020
 S11  plan-4  N24  0.020
 S11  plan-4  O25  0.020

