# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:59:24 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 4-({4-(benzyloxy)-5-methoxy-2-[(methylsulfonyl)amino]benzyl}amino)benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3
#
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
 771  771  4-({4-(benzyloxy)-5-methoxy-2-[(methylsulfonyl)amino]benzyl}amino)benzenecarboximidamide  ligand  58  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_771
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
 771  C1    C  C     0   0.329  -0.2731   0.5098  -8.0291
 771  N1    N  N     0  -0.660  -0.9670   1.4932  -8.4642
 771  N2    N  NH2   0  -0.827   0.2342  -0.5028  -8.7982
 771  C2    C  CR6   0   0.016  -0.0237   0.3946  -6.5717
 771  C3    C  CR16  0  -0.265  -0.1633   1.5186  -5.7529
 771  C4    C  CR16  0  -0.331   0.0555   1.4492  -4.3953
 771  C5    C  CR6   0   0.374   0.4209   0.2380  -3.7819
 771  N3    N  NH1   0  -0.683   0.5842   0.2048  -2.4217
 771  C8    C  CH2   0  -0.372   1.1640  -0.9188  -1.7239
 771  C15   C  CH2   0  -0.278  -0.4059  -0.1821   4.5501
 771  C16   C  CR6   0   0.104  -0.1409   0.1674   5.9823
 771  C17   C  CR16  0  -0.288  -0.0307   1.5004   6.3701
 771  C18   C  CR16  0  -0.243   0.2379   1.8291   7.6908
 771  C19   C  CR16  0  -0.261   0.3998   0.8250   8.6381
 771  C21   C  CR16  0  -0.297   0.0255  -0.8316   6.9354
 771  C20   C  CR16  0  -0.242   0.2925  -0.5062   8.2592
 771  C9    C  CR6   0   0.054   1.0151  -0.7272  -0.2389
 771  C13   C  CR16  0  -0.404  -0.2896  -0.6682   1.7918
 771  C14   C  CR6   0   0.272  -0.2073  -0.8567   0.4101
 771  N4    N  NC1   0  -0.839  -1.3662  -1.2631  -0.2946
 771  S1    S  S     0   1.321  -2.7424  -0.3386  -0.3969
 771  C22   C  CH3   0  -0.794  -2.3369   1.1496  -1.2778
 771  O5    O  OS    0  -0.666  -3.6561  -1.1248  -1.2095
 771  O4    O  OS    0  -0.654  -3.1263   0.0405   0.9528
 771  C12   C  CR6   0   0.324   0.8255  -0.3064   2.5252
 771  O3    O  O2    0  -0.460   0.8297  -0.0875   3.8521
 771  C10   C  CR16  0  -0.444   2.1418  -0.3943   0.5161
 771  C11   C  CR6   0   0.321   2.0697  -0.1718   1.8791
 771  O2    O  O2    0  -0.462   3.1075   0.1589   2.6669
 771  C23   C  CH3   0  -0.439   4.3854   0.2704   2.0733
 771  C6    C  CR16  0  -0.339   0.5613  -0.8910  -4.5967
 771  C7    C  CR16  0  -0.282   0.3362  -0.8044  -5.9622
 771  H1N   H  H     0   0.319  -1.0295   1.4751  -9.4785
 771  H2N1  H  HNH2  0   0.388   0.2066  -0.3720  -9.7973
 771  H2N2  H  HNH2  0   0.391   1.0723  -0.9644  -8.4848
 771  H3    H  HCR6  0   0.251  -0.4427   2.4647  -6.1967
 771  H4    H  HCR6  0   0.260  -0.0529   2.3407  -3.7878
 771  HA    H  HNH1  0   0.387   0.7742   1.0990  -1.9957
 771  H8C1  H  HCH2  0   0.260   2.2238  -1.0595  -1.9679
 771  H8C2  H  HCH2  0   0.250   0.6655  -1.8380  -2.0448
 771  H151  H  HCH2  0   0.243  -1.1371   0.5064   4.1125
 771  H152  H  HCH2  0   0.246  -0.8114  -1.1962   4.4720
 771  H17   H  HCR6  0   0.255  -0.1621   2.2863   5.6357
 771  H18   H  HCR6  0   0.259   0.3184   2.8683   7.9823
 771  H19   H  HCR6  0   0.259   0.6053   1.0808   9.6695
 771  H21   H  HCR6  0   0.255  -0.0601  -1.8715   6.6428
 771  H20   H  HCR6  0   0.259   0.4149  -1.2918   8.9932
 771  H13   H  HCR6  0   0.298  -1.2364  -0.8334   2.2834
 771  HB    H  HNC1  0   0.416  -1.1998  -1.7709  -1.1555
 771  H221  H  HCH3  0   0.310  -3.2308   1.7714  -1.2818
 771  H222  H  HCH3  0   0.289  -1.5292   1.6694  -0.7680
 771  H223  H  HCH3  0   0.291  -2.0472   0.9006  -2.2945
 771  H10   H  HCR6  0   0.286   3.0879  -0.3039  -0.0019
 771  H231  H  HCH3  0   0.262   5.0772   0.5154   2.8752
 771  H232  H  HCH3  0   0.230   4.7018  -0.6665   1.6074
 771  H233  H  HCH3  0   0.230   4.4203   1.0653   1.3236
 771  H6    H  HCR6  0   0.268   0.8478  -1.8469  -4.1800
 771  H7    H  HCR6  0   0.252   0.4378  -1.7106  -6.5465

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
 771  C1   N1    double    1.280  0.020  1.280
 771  C1   N2    single    1.369  0.020  1.369
 771  C1   C2    single    1.483  0.020  1.483
 771  N1   H1N   single    0.890  0.020  1.040
 771  N2   H2N1  single    0.890  0.020  1.040
 771  N2   H2N2  single    0.890  0.020  1.040
 771  C2   C3    aromatic  1.398  0.020  1.398
 771  C2   C7    aromatic  1.392  0.020  1.392
 771  C3   C4    aromatic  1.377  0.020  1.377
 771  C3   H3    single    0.930  0.020  1.080
 771  C4   C5    aromatic  1.406  0.020  1.406
 771  C4   H4    single    0.930  0.020  1.080
 771  C5   N3    single    1.370  0.020  1.370
 771  C5   C6    aromatic  1.399  0.020  1.399
 771  N3   C8    single    1.444  0.020  1.444
 771  N3   HA    single    0.890  0.020  1.040
 771  C8   C9    single    1.505  0.020  1.505
 771  C8   H8C1  single    0.970  0.020  1.090
 771  C8   H8C2  single    0.970  0.020  1.090
 771  C15  C16   single    1.498  0.020  1.498
 771  C15  O3    single    1.422  0.020  1.422
 771  C15  H151  single    0.970  0.020  1.090
 771  C15  H152  single    0.970  0.020  1.090
 771  C16  C17   aromatic  1.393  0.020  1.393
 771  C16  C21   aromatic  1.391  0.020  1.391
 771  C17  C18   aromatic  1.387  0.020  1.387
 771  C17  H17   single    0.930  0.020  1.080
 771  C18  C19   aromatic  1.390  0.020  1.390
 771  C18  H18   single    0.930  0.020  1.080
 771  C19  C20   aromatic  1.388  0.020  1.388
 771  C19  H19   single    0.930  0.020  1.080
 771  C21  C20   aromatic  1.389  0.020  1.389
 771  C21  H21   single    0.930  0.020  1.080
 771  C20  H20   single    0.930  0.020  1.080
 771  C9   C14   aromatic  1.390  0.020  1.390
 771  C9   C10   aromatic  1.397  0.020  1.397
 771  C13  C14   aromatic  1.397  0.020  1.397
 771  C13  C12   aromatic  1.383  0.020  1.383
 771  C13  H13   single    0.930  0.020  1.080
 771  C14  N4    single    1.416  0.020  1.416
 771  N4   S1    single    1.661  0.020  1.661
 771  N4   HB    single    0.890  0.020  1.040
 771  S1   C22   single    1.776  0.020  1.776
 771  S1   O5    double    1.454  0.020  1.454
 771  S1   O4    double    1.454  0.020  1.454
 771  C22  H221  single    0.970  0.020  1.090
 771  C22  H222  single    0.970  0.020  1.090
 771  C22  H223  single    0.970  0.020  1.090
 771  C12  O3    single    1.345  0.020  1.345
 771  C12  C11   aromatic  1.408  0.020  1.408
 771  C10  C11   aromatic  1.383  0.020  1.383
 771  C10  H10   single    0.930  0.020  1.080
 771  C11  O2    single    1.344  0.020  1.344
 771  O2   C23   single    1.414  0.020  1.414
 771  C23  H231  single    0.970  0.020  1.090
 771  C23  H232  single    0.970  0.020  1.090
 771  C23  H233  single    0.970  0.020  1.090
 771  C6   C7    aromatic  1.387  0.020  1.387
 771  C6   H6    single    0.930  0.020  1.080
 771  C7   H7    single    0.930  0.020  1.080

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
 771  C2    C1   N2    115.61  3.000
 771  C2    C1   N1    119.01  3.000
 771  N2    C1   N1    125.33  3.000
 771  H1N   N1   C1    111.03  3.000
 771  H2N2  N2   H2N1  113.01  3.000
 771  H2N2  N2   C1    118.20  3.000
 771  H2N1  N2   C1    116.79  3.000
 771  C7    C2   C3    117.51  3.000
 771  C7    C2   C1    122.72  3.000
 771  C3    C2   C1    119.76  3.000
 771  H3    C3   C4    119.32  3.000
 771  H3    C3   C2    119.26  3.000
 771  C4    C3   C2    121.42  3.000
 771  H4    C4   C5    119.33  3.000
 771  H4    C4   C3    119.68  3.000
 771  C5    C4   C3    120.99  3.000
 771  C6    C5   N3    123.12  3.000
 771  C6    C5   C4    117.84  3.000
 771  N3    C5   C4    119.00  3.000
 771  HA    N3   C8    114.22  3.000
 771  HA    N3   C5    114.85  3.000
 771  C8    N3   C5    123.11  3.000
 771  H8C2  C8   H8C1  105.50  3.000
 771  H8C2  C8   C9    110.58  3.000
 771  H8C1  C8   C9    109.37  3.000
 771  H8C2  C8   N3    109.22  3.000
 771  H8C1  C8   N3    112.35  3.000
 771  C9    C8   N3    109.76  3.000
 771  H152  C15  H151  107.84  3.000
 771  H152  C15  O3    110.38  3.000
 771  H151  C15  O3    110.00  3.000
 771  H152  C15  C16   110.48  3.000
 771  H151  C15  C16   110.70  3.000
 771  O3    C15  C16   107.46  3.000
 771  C21   C16  C17   119.16  3.000
 771  C21   C16  C15   120.59  3.000
 771  C17   C16  C15   120.24  3.000
 771  H17   C17  C18   119.79  3.000
 771  H17   C17  C16   119.73  3.000
 771  C18   C17  C16   120.48  3.000
 771  H18   C18  C19   120.09  3.000
 771  H18   C18  C17   119.89  3.000
 771  C19   C18  C17   120.02  3.000
 771  H19   C19  C20   120.09  3.000
 771  H19   C19  C18   120.06  3.000
 771  C20   C19  C18   119.85  3.000
 771  H21   C21  C20   119.82  3.000
 771  H21   C21  C16   119.66  3.000
 771  C20   C21  C16   120.52  3.000
 771  H20   C20  C21   119.87  3.000
 771  H20   C20  C19   120.15  3.000
 771  C21   C20  C19   119.98  3.000
 771  C10   C9   C14   118.63  3.000
 771  C10   C9   C8    118.95  3.000
 771  C14   C9   C8    122.41  3.000
 771  H13   C13  C12   120.38  3.000
 771  H13   C13  C14   118.78  3.000
 771  C12   C13  C14   120.82  3.000
 771  N4    C14  C13   118.87  3.000
 771  N4    C14  C9    120.94  3.000
 771  C13   C14  C9    120.07  3.000
 771  HB    N4   S1    111.27  3.000
 771  HB    N4   C14   115.62  3.000
 771  S1    N4   C14   123.30  3.000
 771  O4    S1   O5    119.61  3.000
 771  O4    S1   C22   107.59  3.000
 771  O5    S1   C22   108.62  3.000
 771  O4    S1   N4    107.87  3.000
 771  O5    S1   N4    104.73  3.000
 771  C22   S1   N4    107.92  3.000
 771  H223  C22  H222  110.51  3.000
 771  H223  C22  H221  110.27  3.000
 771  H222  C22  H221  109.79  3.000
 771  H223  C22  S1    109.46  3.000
 771  H222  C22  S1    109.73  3.000
 771  H221  C22  S1    107.03  3.000
 771  C11   C12  O3    115.74  3.000
 771  C11   C12  C13   119.61  3.000
 771  O3    C12  C13   124.64  3.000
 771  C12   O3   C15   118.08  3.000
 771  H10   C10  C11   120.25  3.000
 771  H10   C10  C9    117.80  3.000
 771  C11   C10  C9    121.95  3.000
 771  O2    C11  C10   125.24  3.000
 771  O2    C11  C12   115.89  3.000
 771  C10   C11  C12   118.87  3.000
 771  C23   O2   C11   118.12  3.000
 771  H233  C23  H232  108.77  3.000
 771  H233  C23  H231  108.77  3.000
 771  H232  C23  H231  108.87  3.000
 771  H233  C23  O2    111.97  3.000
 771  H232  C23  O2    111.90  3.000
 771  H231  C23  O2    106.45  3.000
 771  H6    C6   C7    118.53  3.000
 771  H6    C6   C5    121.02  3.000
 771  C7    C6   C5    120.45  3.000
 771  H7    C7   C6    117.63  3.000
 771  H7    C7   C2    120.58  3.000
 771  C6    C7   C2    121.79  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
 771  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 771  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 771  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 771  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 771  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 771  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 771  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 771  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 771  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 771  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 771  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 771  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 771  CONST_13  C12   C13  C14  C9      0.00   0.0  0
 771  CONST_14  C12   C11  C10  C9      0.00   0.0  0
 771  CONST_15  C10   C9   C14  C13     0.00   0.0  0
 771  CONST_16  C10   C11  C12  C13     0.00   0.0  0
 771  CONST_17  C11   C10  C9   C14     0.00   0.0  0
 771  CONST_18  C11   C12  C13  C14     0.00   0.0  0
 771  CONST_19  C4    C3   C2   C1    180.00   0.0  0
 771  CONST_20  C6    C7   C2   C1    180.00   0.0  0
 771  CONST_21  N3    C5   C4   C3    180.00   0.0  0
 771  CONST_22  C7    C6   C5   N3    180.00   0.0  0
 771  CONST_23  C13   C14  C9   C8    180.00   0.0  0
 771  CONST_24  C11   C10  C9   C8    180.00   0.0  0
 771  CONST_25  C18   C17  C16  C15   180.00   0.0  0
 771  CONST_26  C20   C21  C16  C15   180.00   0.0  0
 771  CONST_27  O2    C11  C10  C9    180.00   0.0  0
 771  CONST_28  O2    C11  C12  C13   180.00   0.0  0
 771  CONST_29  O3    C12  C13  C14   180.00   0.0  0
 771  CONST_30  C10   C9   C14  N4    180.00   0.0  0
 771  CONST_31  C12   C13  C14  N4    180.00   0.0  0
 771  CONST_32  C10   C11  C12  O3    180.00   0.0  0
 771  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 771  CONST_34  H6    C6   C7   C2    180.00   0.0  0
 771  CONST_35  H7    C7   C2   C3    180.00   0.0  0
 771  CONST_36  H3    C3   C4   C5    180.00   0.0  0
 771  CONST_37  H18   C18  C17  C16   180.00   0.0  0
 771  CONST_38  H20   C20  C21  C16   180.00   0.0  0
 771  CONST_39  H21   C21  C16  C17   180.00   0.0  0
 771  CONST_40  H19   C19  C18  C17   180.00   0.0  0
 771  CONST_41  H17   C17  C18  C19   180.00   0.0  0
 771  CONST_42  H13   C13  C14  C9    180.00   0.0  0
 771  CONST_43  H10   C10  C9   C14   180.00   0.0  0
 771  CONST_44  C8    N3   C5   C4    180.00   0.0  0
 771  CONST_45  C6    C5   N3   C8      0.00   0.0  0
 771  CONST_50  H1N   N1   C1   C2    180.00   0.0  0
 771  CONST_51  H2N1  N2   C1   C2    180.00   0.0  0
 771  Var_01    C3    C2   C1   N1    -19.93  30.0  2
 771  Var_02    C9    C8   N3   C5   -171.70  30.0  3
 771  Var_03    C14   C9   C8   N3     72.71  30.0  2
 771  Var_04    C13   C12  O3   C15    -2.57  30.0  2
 771  Var_05    O3    C15  C16  C17    79.74  30.0  2
 771  Var_06    C22   S1   N4   C14    63.94  30.0  3
 771  Var_07    H231  C23  O2   C11  -178.52  30.0  3
 771  Var_08    H221  C22  S1   N4   -176.51  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
 771  plan-1  C1    0.020
 771  plan-1  C2    0.020
 771  plan-1  C3    0.020
 771  plan-1  C4    0.020
 771  plan-1  C5    0.020
 771  plan-1  N3    0.020
 771  plan-1  C6    0.020
 771  plan-1  C7    0.020
 771  plan-1  H3    0.020
 771  plan-1  H4    0.020
 771  plan-1  H6    0.020
 771  plan-1  H7    0.020
 771  plan-2  C15   0.020
 771  plan-2  C16   0.020
 771  plan-2  C17   0.020
 771  plan-2  C18   0.020
 771  plan-2  C19   0.020
 771  plan-2  C21   0.020
 771  plan-2  C20   0.020
 771  plan-2  H17   0.020
 771  plan-2  H18   0.020
 771  plan-2  H19   0.020
 771  plan-2  H21   0.020
 771  plan-2  H20   0.020
 771  plan-3  C8    0.020
 771  plan-3  C9    0.020
 771  plan-3  C13   0.020
 771  plan-3  C14   0.020
 771  plan-3  N4    0.020
 771  plan-3  C12   0.020
 771  plan-3  O3    0.020
 771  plan-3  C10   0.020
 771  plan-3  C11   0.020
 771  plan-3  O2    0.020
 771  plan-3  H13   0.020
 771  plan-3  H10   0.020
 771  plan-4  C5    0.020
 771  plan-4  N3    0.020
 771  plan-4  C8    0.020
 771  plan-4  HA    0.020
 771  plan-5  C14   0.020
 771  plan-5  N4    0.020
 771  plan-5  S1    0.020
 771  plan-5  HB    0.020
 771  plan-6  C1    0.020
 771  plan-6  N1    0.020
 771  plan-6  N2    0.020
 771  plan-6  C2    0.020
 771  plan-6  H1N   0.020
 771  plan-6  H2N1  0.020
 771  plan-6  H2N2  0.020

