# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:40:43 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24
#
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
 7YN  7YN  "1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea"
  ligand  50  28  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7YN
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
 7YN  C10  C  CH2   0  -0.482  119.8619  76.6242  89.7409
 7YN  C20  C  CR15  0  -0.332  126.3716  80.4040  90.2673
 7YN  C22  C  CR5   0   0.067  127.5443  79.5957  90.3361
 7YN  C24  C  CT    0   0.127  128.4198  79.4132  91.5428
 7YN  C01  C  CR56  0   0.036  121.1343  76.2675  90.4571
 7YN  C02  C  CR6   0   0.241  122.2766  77.0410  90.6324
 7YN  C03  C  CR56  0   0.064  121.0736  74.9654  90.9527
 7YN  C04  C  CR56  0   0.046  123.3492  76.4919  91.3178
 7YN  C05  C  CR16  0  -0.402  122.1433  74.4019  91.6325
 7YN  C06  C  CR56  0   0.070  123.2805  75.1820  91.8121
 7YN  C07  C  CH2   0  -0.526  124.6681  77.0904  91.6994
 7YN  C08  C  CR15  0  -0.265  125.3226  75.9810  92.4662
 7YN  C09  C  CR15  0  -0.249  124.5295  74.9017  92.5164
 7YN  C11  C  CH2   0  -0.461  118.8778  75.5505  90.2340
 7YN  C12  C  CH2   0  -0.488  119.7497  74.3402  90.6036
 7YN  C14  C  C     0   0.745  123.2153  78.7997  89.2626
 7YN  C19  C  CR5   0   0.115  125.9173  80.2720  88.9991
 7YN  C23  C  CR15  0  -0.020  127.6906  79.0592  89.0962
 7YN  C25  C  CH3   0  -0.682  129.3459  78.2115  91.3761
 7YN  C27  C  CH3   0  -0.667  129.2401  80.6848  91.7699
 7YN  N13  N  NH1   0  -0.776  122.3145  78.3776  90.1740
 7YN  N15  N  NC1   0  -0.827  123.2195  80.1789  89.0655
 7YN  O16  O  O     0  -0.473  123.9847  78.0801  88.6596
 7YN  O18  O  OS    0  -0.632  124.3459  82.3083  88.5741
 7YN  O21  O  O     0  -0.381  126.7081  79.4668  88.2750
 7YN  O26  O  OH1   0  -0.664  127.5215  79.2043  92.6209
 7YN  O28  O  OS    0  -0.618  124.4796  80.4662  86.8669
 7YN  S17  S  S     0   1.369  124.4761  80.9051  88.2412
 7YN  H1   H  HCH2  0   0.248  120.0106  76.5599  88.6579
 7YN  H2   H  HCH2  0   0.246  119.5116  77.6372  89.9476
 7YN  H3   H  HCR5  0   0.292  125.9225  80.9842  91.0576
 7YN  H4   H  HCR6  0   0.241  122.0899  73.3924  92.0234
 7YN  H5   H  HCH2  0   0.274  125.2654  77.3782  90.8285
 7YN  H6   H  HCH2  0   0.269  124.5573  78.0007  92.2978
 7YN  H7   H  HCR5  0   0.250  126.3079  76.0704  92.9014
 7YN  H8   H  HCR5  0   0.249  124.7569  73.9629  93.0029
 7YN  H9   H  HCH2  0   0.237  118.3662  75.9147  91.1271
 7YN  H10  H  HCH2  0   0.237  118.1126  75.3124  89.4959
 7YN  H11  H  HCH2  0   0.247  119.3291  73.7488  91.4184
 7YN  H12  H  HCH2  0   0.245  119.8680  73.6640  89.7510
 7YN  H13  H  HCR5  0   0.298  128.4289  78.4021  88.6644
 7YN  H14  H  HCH3  0   0.242  129.9528  78.0816  92.2742
 7YN  H15  H  HCH3  0   0.241  128.7788  77.2944  91.2125
 7YN  H16  H  HCH3  0   0.232  130.0311  78.3473  90.5389
 7YN  H17  H  HCH3  0   0.236  129.8563  80.5884  92.6671
 7YN  H18  H  HCH3  0   0.233  129.9076  80.8734  90.9290
 7YN  H19  H  HCH3  0   0.240  128.5936  81.5548  91.8914
 7YN  H20  H  HNH1  0   0.415  121.6134  79.0156  90.5222
 7YN  H21  H  HNC1  0   0.442  122.7405  80.7922  89.7165
 7YN  H22  H  HOH1  0   0.451  128.0356  79.1549  93.4348

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
 7YN  O28  S17  double    1.443  0.020  1.443
 7YN  O21  C19  aromatic  1.341  0.020  1.341
 7YN  O21  C23  aromatic  1.344  0.020  1.344
 7YN  S17  O18  double    1.448  0.020  1.448
 7YN  S17  C19  single    1.747  0.020  1.747
 7YN  S17  N15  single    1.669  0.020  1.669
 7YN  C19  C20  aromatic  1.354  0.020  1.354
 7YN  C23  C22  aromatic  1.359  0.020  1.359
 7YN  N15  C14  single    1.393  0.020  1.393
 7YN  O16  C14  double    1.214  0.020  1.214
 7YN  C14  N13  single    1.349  0.020  1.349
 7YN  C10  C11  single    1.538  0.020  1.538
 7YN  C10  C01  single    1.503  0.020  1.503
 7YN  C11  C12  single    1.537  0.020  1.537
 7YN  C20  C22  aromatic  1.426  0.020  1.426
 7YN  C22  C24  single    1.502  0.020  1.502
 7YN  N13  C02  single    1.413  0.020  1.413
 7YN  C25  C24  single    1.526  0.020  1.526
 7YN  C12  C03  single    1.505  0.020  1.505
 7YN  C01  C02  aromatic  1.391  0.020  1.391
 7YN  C01  C03  aromatic  1.395  0.020  1.395
 7YN  C02  C04  aromatic  1.386  0.020  1.386
 7YN  C03  C05  aromatic  1.387  0.020  1.387
 7YN  C24  C27  single    1.530  0.020  1.530
 7YN  C24  O26  single    1.419  0.020  1.419
 7YN  C04  C06  aromatic  1.402  0.020  1.402
 7YN  C04  C07  single    1.498  0.020  1.498
 7YN  C05  C06  aromatic  1.391  0.020  1.391
 7YN  C06  C09  single    1.461  0.020  1.461
 7YN  C07  C08  single    1.499  0.020  1.499
 7YN  C09  C08  double    1.340  0.020  1.340
 7YN  C10  H1   single    0.970  0.020  1.090
 7YN  C10  H2   single    0.970  0.020  1.090
 7YN  C20  H3   single    0.930  0.020  1.080
 7YN  C05  H4   single    0.930  0.020  1.080
 7YN  C07  H5   single    0.970  0.020  1.090
 7YN  C07  H6   single    0.970  0.020  1.090
 7YN  C08  H7   single    0.930  0.020  1.080
 7YN  C09  H8   single    0.930  0.020  1.080
 7YN  C11  H9   single    0.970  0.020  1.090
 7YN  C11  H10  single    0.970  0.020  1.090
 7YN  C12  H11  single    0.970  0.020  1.090
 7YN  C12  H12  single    0.970  0.020  1.090
 7YN  C23  H13  single    0.930  0.020  1.080
 7YN  C25  H14  single    0.970  0.020  1.090
 7YN  C25  H15  single    0.970  0.020  1.090
 7YN  C25  H16  single    0.970  0.020  1.090
 7YN  C27  H17  single    0.970  0.020  1.090
 7YN  C27  H18  single    0.970  0.020  1.090
 7YN  C27  H19  single    0.970  0.020  1.090
 7YN  N13  H20  single    0.860  0.020  1.020
 7YN  N15  H21  single    0.890  0.020  1.040
 7YN  O26  H22  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
 7YN  H2   C10  H1   106.58  3.000
 7YN  H2   C10  C11  112.45  3.000
 7YN  H1   C10  C11  111.29  3.000
 7YN  H2   C10  C01  113.68  3.000
 7YN  H1   C10  C01  110.02  3.000
 7YN  C11  C10  C01  102.90  3.000
 7YN  H3   C20  C19  126.82  3.000
 7YN  H3   C20  C22  127.75  3.000
 7YN  C19  C20  C22  105.42  3.000
 7YN  C23  C22  C24  128.49  3.000
 7YN  C24  C22  C20  125.94  3.000
 7YN  C23  C22  C20  105.57  3.000
 7YN  O26  C24  C27  110.42  3.000
 7YN  O26  C24  C25  110.56  3.000
 7YN  C27  C24  C25  110.19  3.000
 7YN  O26  C24  C22  105.03  3.000
 7YN  C27  C24  C22  109.32  3.000
 7YN  C25  C24  C22  111.20  3.000
 7YN  C03  C01  C02  120.68  3.000
 7YN  C03  C01  C10  110.74  3.000
 7YN  C02  C01  C10  128.57  3.000
 7YN  N13  C02  C04  120.94  3.000
 7YN  C04  C02  C01  118.53  3.000
 7YN  N13  C02  C01  120.47  3.000
 7YN  C12  C03  C05  128.56  3.000
 7YN  C05  C03  C01  121.33  3.000
 7YN  C12  C03  C01  110.10  3.000
 7YN  C07  C04  C06  109.07  3.000
 7YN  C07  C04  C02  130.47  3.000
 7YN  C06  C04  C02  120.44  3.000
 7YN  H4   C05  C06  121.07  3.000
 7YN  H4   C05  C03  121.14  3.000
 7YN  C06  C05  C03  117.78  3.000
 7YN  C09  C06  C05  130.82  3.000
 7YN  C09  C06  C04  107.90  3.000
 7YN  C05  C06  C04  121.25  3.000
 7YN  H6   C07  H5   105.75  3.000
 7YN  H6   C07  C08  112.33  3.000
 7YN  H5   C07  C08  111.31  3.000
 7YN  H6   C07  C04  112.48  3.000
 7YN  H5   C07  C04  112.51  3.000
 7YN  C08  C07  C04  102.66  3.000
 7YN  H7   C08  C09  126.23  3.000
 7YN  H7   C08  C07  122.87  3.000
 7YN  C09  C08  C07  110.90  3.000
 7YN  H8   C09  C08  126.26  3.000
 7YN  H8   C09  C06  124.27  3.000
 7YN  C08  C09  C06  109.47  3.000
 7YN  H10  C11  H9   107.34  3.000
 7YN  H10  C11  C12  112.91  3.000
 7YN  H9   C11  C12  109.38  3.000
 7YN  H10  C11  C10  112.64  3.000
 7YN  H9   C11  C10  109.22  3.000
 7YN  C12  C11  C10  105.30  3.000
 7YN  H12  C12  H11  106.77  3.000
 7YN  H12  C12  C11  111.13  3.000
 7YN  H11  C12  C11  112.81  3.000
 7YN  H12  C12  C03  110.01  3.000
 7YN  H11  C12  C03  113.01  3.000
 7YN  C11  C12  C03  103.16  3.000
 7YN  O16  C14  N15  120.98  3.000
 7YN  O16  C14  N13  124.98  3.000
 7YN  N15  C14  N13  114.03  3.000
 7YN  S17  C19  O21  118.02  3.000
 7YN  S17  C19  C20  130.39  3.000
 7YN  O21  C19  C20  111.51  3.000
 7YN  H13  C23  O21  116.15  3.000
 7YN  H13  C23  C22  132.80  3.000
 7YN  O21  C23  C22  111.05  3.000
 7YN  H16  C25  H15  108.44  3.000
 7YN  H16  C25  H14  107.28  3.000
 7YN  H15  C25  H14  108.21  3.000
 7YN  H16  C25  C24  111.54  3.000
 7YN  H15  C25  C24  111.28  3.000
 7YN  H14  C25  C24  109.95  3.000
 7YN  H19  C27  H18  108.11  3.000
 7YN  H19  C27  H17  108.25  3.000
 7YN  H18  C27  H17  107.65  3.000
 7YN  H19  C27  C24  111.20  3.000
 7YN  H18  C27  C24  110.95  3.000
 7YN  H17  C27  C24  110.54  3.000
 7YN  H20  N13  C14  119.92  3.000
 7YN  H20  N13  C02  117.84  3.000
 7YN  C14  N13  C02  122.19  3.000
 7YN  H21  N15  S17  114.16  3.000
 7YN  H21  N15  C14  120.41  3.000
 7YN  S17  N15  C14  120.19  3.000
 7YN  C23  O21  C19  106.45  3.000
 7YN  H22  O26  C24  108.15  3.000
 7YN  O28  S17  O18  120.93  3.000
 7YN  O18  S17  N15  103.91  3.000
 7YN  O28  S17  N15  109.87  3.000
 7YN  N15  S17  C19  104.43  3.000
 7YN  O18  S17  C19  109.00  3.000
 7YN  O28  S17  C19  107.52  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
 7YN  CONST_01  C23  O21  C19  C20     0.00   0.0  0
 7YN  CONST_02  O21  C23  C22  C20     0.00   0.0  0
 7YN  CONST_03  C19  O21  C23  C22     0.00   0.0  0
 7YN  CONST_04  O21  C19  C20  C22     0.00   0.0  0
 7YN  CONST_05  C06  C04  C02  C01     0.00   0.0  0
 7YN  CONST_06  C06  C05  C03  C01     0.00   0.0  0
 7YN  CONST_07  C05  C03  C01  C02     0.00   0.0  0
 7YN  CONST_08  C05  C06  C04  C02     0.00   0.0  0
 7YN  CONST_09  C04  C02  C01  C03     0.00   0.0  0
 7YN  CONST_10  C04  C06  C05  C03     0.00   0.0  0
 7YN  CONST_11  C23  C22  C20  C19     0.00   0.0  0
 7YN  CONST_12  N13  C02  C01  C10     0.00   0.0  0
 7YN  CONST_13  S17  C19  C20  C22   180.00   0.0  0
 7YN  CONST_14  O21  C23  C22  C24   180.00   0.0  0
 7YN  CONST_15  C19  C20  C22  C24   180.00   0.0  0
 7YN  CONST_16  N13  C02  C01  C03   180.00   0.0  0
 7YN  CONST_17  N13  C02  C04  C06   180.00   0.0  0
 7YN  CONST_18  N13  C02  C04  C07     0.00   0.0  0
 7YN  CONST_19  S17  C19  O21  C23   180.00   0.0  0
 7YN  CONST_20  H13  C23  C22  C20   180.00   0.0  0
 7YN  CONST_21  H4   C05  C03  C01   180.00   0.0  0
 7YN  CONST_22  H4   C05  C06  C04   180.00   0.0  0
 7YN  CONST_23  H4   C05  C06  C09     0.00   0.0  0
 7YN  CONST_24  H4   C05  C03  C12     0.00   0.0  0
 7YN  CONST_25  H13  C23  O21  C19   180.00   0.0  0
 7YN  CONST_26  H3   C20  C22  C23   180.00   0.0  0
 7YN  CONST_27  H3   C20  C19  O21   180.00   0.0  0
 7YN  CONST_32  O16  C14  N13  C02     0.00   0.0  0
 7YN  CONST_33  N15  C14  N13  C02   180.00   0.0  0
 7YN  CONST_34  S17  N15  C14  O16     0.00   0.0  0
 7YN  CONST_35  S17  N15  C14  N13   180.00   0.0  0
 7YN  CONST_36  H21  N15  C14  O16   180.00   0.0  0
 7YN  CONST_37  H20  N13  C14  O16   180.00   0.0  0
 7YN  CONST_38  H21  N15  C14  N13     0.00   0.0  0
 7YN  CONST_39  H20  N13  C14  N15     0.00   0.0  0
 7YN  Var_01    H9   C11  C10  C01    90.78  30.0  1
 7YN  Var_02    H10  C11  C10  C01  -150.06  30.0  1
 7YN  Var_03    H9   C11  C12  C03   -90.51  30.0  1
 7YN  Var_04    H10  C11  C12  C03   150.04  30.0  1
 7YN  Var_05    O28  S17  C19  C20   179.80  30.0  2
 7YN  Var_06    O18  S17  C19  C20    47.05  30.0  2
 7YN  Var_07    N15  S17  C19  C20   -63.51  30.0  2
 7YN  Var_08    C25  C24  C22  C20   164.62  30.0  2
 7YN  Var_09    C27  C24  C22  C20   -73.49  30.0  2
 7YN  Var_10    O26  C24  C22  C20    45.01  30.0  2
 7YN  Var_11    C25  C24  C22  C23   -16.18  30.0  2
 7YN  Var_12    C27  C24  C22  C23   105.71  30.0  2
 7YN  Var_13    O26  C24  C22  C23  -135.80  30.0  2
 7YN  Var_14    O21  C19  S17  N15   112.87  30.0  2
 7YN  Var_15    O21  C19  S17  O18  -136.57  30.0  2
 7YN  Var_16    O28  S17  C19  O21    -3.82  30.0  2
 7YN  Var_17    C19  S17  N15  C14   -49.57  30.0  1
 7YN  Var_18    H14  C25  C24  C22  -178.47  30.0  3
 7YN  Var_19    H15  C25  C24  C22   -58.59  30.0  3
 7YN  Var_20    H16  C25  C24  C22    62.65  30.0  3
 7YN  Var_21    H17  C27  C24  C22   177.79  30.0  3
 7YN  Var_22    H18  C27  C24  C22   -62.86  30.0  3
 7YN  Var_23    H19  C27  C24  C22    57.51  30.0  3
 7YN  Var_24    H21  N15  S17  C19   104.96  30.0  3
 7YN  Var_25    O28  S17  N15  C14    65.49  30.0  1
 7YN  Var_26    O18  S17  N15  C14  -163.78  30.0  1
 7YN  Var_27    H17  C27  C24  C25   -59.72  30.0  3
 7YN  Var_28    H18  C27  C24  C25    59.64  30.0  3
 7YN  Var_29    H19  C27  C24  C25  -179.99  30.0  3
 7YN  Var_30    H14  C25  C24  C27    60.15  30.0  3
 7YN  Var_31    H15  C25  C24  C27  -179.97  30.0  3
 7YN  Var_32    H16  C25  C24  C27   -58.73  30.0  3
 7YN  Var_33    H21  N15  S17  O18    -9.24  30.0  3
 7YN  Var_34    H14  C25  C24  O26   -62.19  30.0  3
 7YN  Var_35    H15  C25  C24  O26    57.68  30.0  3
 7YN  Var_36    H16  C25  C24  O26   178.92  30.0  3
 7YN  Var_37    H17  C27  C24  O26    62.71  30.0  3
 7YN  Var_38    H18  C27  C24  O26  -177.93  30.0  3
 7YN  Var_39    H19  C27  C24  O26   -57.56  30.0  3
 7YN  Var_40    H21  N15  S17  O28  -139.98  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
 7YN  plan-1  C20  0.020
 7YN  plan-1  C22  0.020
 7YN  plan-1  C24  0.020
 7YN  plan-1  C19  0.020
 7YN  plan-1  C23  0.020
 7YN  plan-1  O21  0.020
 7YN  plan-1  S17  0.020
 7YN  plan-1  H3   0.020
 7YN  plan-1  H13  0.020
 7YN  plan-2  C10  0.020
 7YN  plan-2  C01  0.020
 7YN  plan-2  C02  0.020
 7YN  plan-2  C03  0.020
 7YN  plan-2  C04  0.020
 7YN  plan-2  C05  0.020
 7YN  plan-2  C06  0.020
 7YN  plan-2  C07  0.020
 7YN  plan-2  C08  0.020
 7YN  plan-2  C09  0.020
 7YN  plan-2  C11  0.020
 7YN  plan-2  C12  0.020
 7YN  plan-2  N13  0.020
 7YN  plan-2  H1   0.020
 7YN  plan-2  H2   0.020
 7YN  plan-2  H4   0.020
 7YN  plan-2  H5   0.020
 7YN  plan-2  H6   0.020
 7YN  plan-2  H7   0.020
 7YN  plan-2  H8   0.020
 7YN  plan-2  H11  0.020
 7YN  plan-2  H12  0.020
 7YN  plan-3  C02  0.020
 7YN  plan-3  C14  0.020
 7YN  plan-3  N13  0.020
 7YN  plan-3  N15  0.020
 7YN  plan-3  O16  0.020
 7YN  plan-3  S17  0.020
 7YN  plan-3  H20  0.020
 7YN  plan-3  H21  0.020

