# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:17:42 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
#
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
 R3A  R3A  1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide  ligand  56  31  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R3A
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
 R3A  C2    C   C     0   0.593   -5.7194  -16.2328   8.1940
 R3A  C7    C   CH3   0  -0.670   -3.5976  -16.3317   5.9882
 R3A  C8    C   CH3   0  -0.651   -3.2868  -18.7645   6.5330
 R3A  C9    C   CH2   0  -0.344   -7.5424  -17.8720   7.7131
 R3A  C10   C   CH2   0  -0.175   -8.5051  -17.8262   6.5380
 R3A  C12   C   CH2   0  -0.185   -8.9879  -15.5863   6.9221
 R3A  C13   C   CH2   0  -0.322   -8.0467  -15.5393   8.1112
 R3A  C14   C   CR16  0  -0.236   -6.2165  -17.6393  11.1189
 R3A  C15   C   CR6   0  -0.218   -5.0468  -16.8669  11.1752
 R3A  C16   C   CR16  0  -0.259   -5.0677  -15.5782  11.6404
 R3A  C19   C   CR16  0  -0.289   -7.4096  -17.0797  11.4833
 R3A  C20   C   CR6   0   0.593   -6.3695  -13.6544  12.5758
 R3A  C22   C   CR16  0  -0.002   -8.6608  -13.8069  12.7006
 R3A  C23   C   CR6   0  -0.259   -8.6881  -15.0970  12.2692
 R3A  C18   C   CR66  0   0.345   -7.4740  -15.7462  11.9345
 R3A  N21   N   N     0  -0.520   -7.5246  -13.1105  12.8642
 R3A  N28   N   NH1   0  -0.724   -5.2247  -12.9456  12.7781
 R3A  C29   C   C     0   0.546   -5.0140  -11.6374  13.2286
 R3A  N31   N   N     0  -0.706   -3.7912  -11.3397  13.4571
 R3A  N30   N   NH2   0  -0.833   -6.0963  -10.8294  13.3126
 R3A  C17   C   CR66  0  -0.072   -6.2765  -14.9982  12.0555
 R3A  N5    N   NC1   0  -0.697   -3.5217  -17.0169   8.9164
 R3A  C4    C   CH1   0  -0.264   -4.6673  -17.3450   8.0815
 R3A  C6    C   CH1   0  -0.228   -4.2274  -17.5683   6.6194
 R3A  O3    O   O     0  -0.484   -5.3522  -15.0979   8.4665
 R3A  N1    N   NT    0  -0.464   -7.0068  -16.5442   7.9604
 R3A  O11   O   O2    0  -0.479   -9.5249  -16.8768   6.7364
 R3A  H1    H   HCH3  0   0.240   -4.2746  -15.4787   5.9601
 R3A  H2    H   HCH3  0   0.225   -2.6920  -16.0304   6.5182
 R3A  H3    H   HCH3  0   0.242   -3.3089  -16.5500   4.9599
 R3A  H4    H   HCH3  0   0.230   -3.7199  -19.6520   6.9968
 R3A  H5    H   HCH3  0   0.236   -3.0754  -19.0045   5.4908
 R3A  H6    H   HCH3  0   0.230   -2.3377  -18.5554   7.0272
 R3A  H7    H   HCH2  0   0.257   -8.0603  -18.2279   8.6107
 R3A  H8    H   HCH2  0   0.273   -6.7590  -18.5897   7.4850
 R3A  H9    H   HCH2  0   0.251   -8.9784  -18.8012   6.4186
 R3A  H10   H   HCH2  0   0.211   -7.9417  -17.6063   5.6200
 R3A  H11   H   HCH2  0   0.212   -8.4520  -15.2575   6.0210
 R3A  H12   H   HCH2  0   0.249   -9.8216  -14.9032   7.0874
 R3A  H13   H   HCH2  0   0.276   -7.5997  -14.5524   8.1939
 R3A  H14   H   HCH2  0   0.235   -8.5999  -15.7334   9.0375
 R3A  H15   H   HCR6  0   0.304   -6.1868  -18.6680  10.7870
 R3A  H16   H   HCR6  0   0.279   -4.1435  -15.0171  11.6582
 R3A  H17   H   HCR6  0   0.280   -8.3106  -17.6731  11.4232
 R3A  H18   H   HCR6  0   0.295   -9.5785  -13.2858  12.9442
 R3A  H19   H   HNH1  0   0.419   -4.3467  -13.4292  12.6822
 R3A  H20   H   H     0   0.330   -3.7028  -10.3769  13.7589
 R3A  H21   H   HNH2  0   0.396   -5.9844   -9.9717  13.8263
 R3A  H22   H   HNH2  0   0.416   -7.0104  -11.2598  13.3318
 R3A  H23   H   HNC1  0   0.410   -3.2450  -16.0414   8.8432
 R3A  H24   H   HCH1  0   0.286   -5.0608  -18.2996   8.4357
 R3A  H25   H   HCH1  0   0.248   -5.1358  -17.8124   6.0576
 R3A  S24   S   S     0   1.381   -3.5423  -17.5106  10.4903
 R3A  CL27  CL  CL    0  -0.117  -10.1990  -15.9149  12.0995
 R3A  O25   O   OS    0  -0.645   -3.6546  -18.9581  10.4887
 R3A  O26   O   OS    0  -0.648   -2.4145  -16.8598  11.1322

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
 R3A  C10   O11  single    1.407  0.020  1.407
 R3A  C10   C9   single    1.520  0.020  1.520
 R3A  C8    C6   single    1.524  0.020  1.524
 R3A  C7    C6   single    1.525  0.020  1.525
 R3A  O11   C12  single    1.410  0.020  1.410
 R3A  C6    C4   single    1.543  0.020  1.543
 R3A  C12   C13  single    1.517  0.020  1.517
 R3A  C9    N1   single    1.453  0.020  1.453
 R3A  N1    C13  single    1.454  0.020  1.454
 R3A  N1    C2   single    1.345  0.020  1.345
 R3A  C4    C2   single    1.535  0.020  1.535
 R3A  C4    N5   single    1.455  0.020  1.455
 R3A  C2    O3   double    1.223  0.020  1.223
 R3A  N5    S24  single    1.650  0.020  1.650
 R3A  O25   S24  double    1.452  0.020  1.452
 R3A  S24   O26  double    1.452  0.020  1.452
 R3A  S24   C15  single    1.774  0.020  1.774
 R3A  C14   C15  aromatic  1.403  0.020  1.403
 R3A  C14   C19  aromatic  1.367  0.020  1.367
 R3A  C15   C16  aromatic  1.370  0.020  1.370
 R3A  C19   C18  aromatic  1.409  0.020  1.409
 R3A  CL27  C23  single    1.726  0.020  1.726
 R3A  C16   C17  aromatic  1.404  0.020  1.404
 R3A  C18   C17  aromatic  1.417  0.020  1.417
 R3A  C18   C23  aromatic  1.417  0.020  1.417
 R3A  C17   C20  aromatic  1.444  0.020  1.444
 R3A  C23   C22  aromatic  1.361  0.020  1.361
 R3A  C22   N21  aromatic  1.343  0.020  1.343
 R3A  C20   N21  aromatic  1.309  0.020  1.309
 R3A  C20   N28  single    1.362  0.020  1.362
 R3A  N28   C29  single    1.400  0.020  1.400
 R3A  C29   N31  double    1.279  0.020  1.279
 R3A  C29   N30  single    1.353  0.020  1.353
 R3A  C7    H1   single    0.970  0.020  1.090
 R3A  C7    H2   single    0.970  0.020  1.090
 R3A  C7    H3   single    0.970  0.020  1.090
 R3A  C8    H4   single    0.970  0.020  1.090
 R3A  C8    H5   single    0.970  0.020  1.090
 R3A  C8    H6   single    0.970  0.020  1.090
 R3A  C9    H7   single    0.970  0.020  1.090
 R3A  C9    H8   single    0.970  0.020  1.090
 R3A  C10   H9   single    0.970  0.020  1.090
 R3A  C10   H10  single    0.970  0.020  1.090
 R3A  C12   H11  single    0.970  0.020  1.090
 R3A  C12   H12  single    0.970  0.020  1.090
 R3A  C13   H13  single    0.970  0.020  1.090
 R3A  C13   H14  single    0.970  0.020  1.090
 R3A  C14   H15  single    0.930  0.020  1.080
 R3A  C16   H16  single    0.930  0.020  1.080
 R3A  C19   H17  single    0.930  0.020  1.080
 R3A  C22   H18  single    0.930  0.020  1.080
 R3A  N28   H19  single    0.860  0.020  1.020
 R3A  N31   H20  single    0.890  0.020  1.040
 R3A  N30   H21  single    0.890  0.020  1.040
 R3A  N30   H22  single    0.890  0.020  1.040
 R3A  N5    H23  single    0.890  0.020  1.040
 R3A  C4    H24  single    0.970  0.020  1.090
 R3A  C6    H25  single    0.970  0.020  1.090

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
 R3A  N1    C2   O3    122.73  3.000
 R3A  O3    C2   C4    118.87  3.000
 R3A  N1    C2   C4    118.39  3.000
 R3A  H3    C7   H2    107.07  3.000
 R3A  H3    C7   H1    107.28  3.000
 R3A  H2    C7   H1    108.18  3.000
 R3A  H3    C7   C6    109.72  3.000
 R3A  H2    C7   C6    111.44  3.000
 R3A  H1    C7   C6    112.90  3.000
 R3A  H6    C8   H5    107.86  3.000
 R3A  H6    C8   H4    107.99  3.000
 R3A  H5    C8   H4    107.72  3.000
 R3A  H6    C8   C6    111.16  3.000
 R3A  H5    C8   C6    110.28  3.000
 R3A  H4    C8   C6    111.67  3.000
 R3A  H8    C9   H7    107.35  3.000
 R3A  H8    C9   N1    111.94  3.000
 R3A  H7    C9   N1    109.37  3.000
 R3A  H8    C9   C10   108.32  3.000
 R3A  H7    C9   C10   110.10  3.000
 R3A  N1    C9   C10   109.73  3.000
 R3A  H10   C10  H9    108.05  3.000
 R3A  H10   C10  O11   110.73  3.000
 R3A  H9    C10  O11   107.70  3.000
 R3A  H10   C10  C9    109.09  3.000
 R3A  H9    C10  C9    109.44  3.000
 R3A  O11   C10  C9    111.74  3.000
 R3A  H12   C12  H11   108.04  3.000
 R3A  H12   C12  O11   107.59  3.000
 R3A  H11   C12  O11   110.59  3.000
 R3A  H12   C12  C13   109.64  3.000
 R3A  H11   C12  C13   109.32  3.000
 R3A  O11   C12  C13   111.58  3.000
 R3A  H14   C13  H13   107.70  3.000
 R3A  H14   C13  N1    109.04  3.000
 R3A  H13   C13  N1    109.96  3.000
 R3A  H14   C13  C12   110.10  3.000
 R3A  H13   C13  C12   110.06  3.000
 R3A  N1    C13  C12   109.94  3.000
 R3A  H15   C14  C19   119.68  3.000
 R3A  H15   C14  C15   120.88  3.000
 R3A  C19   C14  C15   119.44  3.000
 R3A  S24   C15  C16   119.03  3.000
 R3A  C16   C15  C14   121.25  3.000
 R3A  S24   C15  C14   119.46  3.000
 R3A  H16   C16  C17   121.12  3.000
 R3A  H16   C16  C15   118.72  3.000
 R3A  C17   C16  C15   120.14  3.000
 R3A  H17   C19  C18   119.95  3.000
 R3A  H17   C19  C14   119.22  3.000
 R3A  C18   C19  C14   120.83  3.000
 R3A  C17   C20  N28   118.94  3.000
 R3A  N28   C20  N21   119.53  3.000
 R3A  C17   C20  N21   121.52  3.000
 R3A  H18   C22  N21   116.11  3.000
 R3A  H18   C22  C23   120.70  3.000
 R3A  N21   C22  C23   123.18  3.000
 R3A  C18   C23  CL27  120.64  3.000
 R3A  C18   C23  C22   119.49  3.000
 R3A  CL27  C23  C22   119.86  3.000
 R3A  C17   C18  C23   117.52  3.000
 R3A  C23   C18  C19   123.25  3.000
 R3A  C17   C18  C19   119.22  3.000
 R3A  C22   N21  C20   120.30  3.000
 R3A  H19   N28  C29   110.38  3.000
 R3A  H19   N28  C20   117.97  3.000
 R3A  C29   N28  C20   131.38  3.000
 R3A  N30   C29  N31   127.92  3.000
 R3A  N30   C29  N28   117.24  3.000
 R3A  N31   C29  N28   114.77  3.000
 R3A  H20   N31  C29   110.98  3.000
 R3A  H22   N30  H21   117.01  3.000
 R3A  H22   N30  C29   118.05  3.000
 R3A  H21   N30  C29   116.86  3.000
 R3A  C18   C17  C20   117.88  3.000
 R3A  C20   C17  C16   123.13  3.000
 R3A  C18   C17  C16   118.97  3.000
 R3A  H23   N5   C4    112.92  3.000
 R3A  H23   N5   S24   111.06  3.000
 R3A  C4    N5   S24   118.04  3.000
 R3A  H24   C4   C6    106.48  3.000
 R3A  H24   C4   N5    107.14  3.000
 R3A  C6    C4   N5    110.60  3.000
 R3A  H24   C4   C2    111.28  3.000
 R3A  N5    C4   C2    109.51  3.000
 R3A  C6    C4   C2    111.70  3.000
 R3A  H25   C6   C4    106.36  3.000
 R3A  H25   C6   C8    107.92  3.000
 R3A  C4    C6   C8    110.08  3.000
 R3A  H25   C6   C7    108.12  3.000
 R3A  C4    C6   C7    113.12  3.000
 R3A  C8    C6   C7    110.99  3.000
 R3A  C13   N1   C9    112.68  3.000
 R3A  C13   N1   C2    120.43  3.000
 R3A  C9    N1   C2    126.44  3.000
 R3A  C12   O11  C10   111.10  3.000
 R3A  N5    S24  O26   106.14  3.000
 R3A  O26   S24  O25   120.50  3.000
 R3A  N5    S24  O25   107.36  3.000
 R3A  O26   S24  C15   108.99  3.000
 R3A  O25   S24  C15   107.25  3.000
 R3A  N5    S24  C15   105.68  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
 R3A  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 R3A  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 R3A  CONST_03  C23   C18  C19  C14   180.00   0.0  0
 R3A  CONST_04  C18   C19  C14  C15     0.00   0.0  0
 R3A  CONST_05  C18   C17  C16  C15     0.00   0.0  0
 R3A  CONST_06  C20   C17  C16  C15   180.00   0.0  0
 R3A  CONST_07  C19   C14  C15  C16     0.00   0.0  0
 R3A  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 R3A  CONST_09  C23   C18  C17  C16   180.00   0.0  0
 R3A  CONST_10  N21   C20  C17  C16   180.00   0.0  0
 R3A  CONST_11  C20   C17  C18  C19   180.00   0.0  0
 R3A  CONST_12  C22   C23  C18  C19   180.00   0.0  0
 R3A  CONST_13  C23   C18  C17  C20     0.00   0.0  0
 R3A  CONST_14  C23   C22  N21  C20     0.00   0.0  0
 R3A  CONST_15  C17   C18  C23  C22     0.00   0.0  0
 R3A  CONST_16  C17   C20  N21  C22     0.00   0.0  0
 R3A  CONST_17  N21   C20  C17  C18     0.00   0.0  0
 R3A  CONST_18  N21   C22  C23  C18     0.00   0.0  0
 R3A  CONST_19  N28   C20  C17  C16     0.00   0.0  0
 R3A  CONST_20  S24   C15  C14  C19   180.00   0.0  0
 R3A  CONST_21  CL27  C23  C18  C19     0.00   0.0  0
 R3A  CONST_22  N28   C20  N21  C22   180.00   0.0  0
 R3A  CONST_23  C17   C18  C23  CL27  180.00   0.0  0
 R3A  CONST_24  N21   C22  C23  CL27  180.00   0.0  0
 R3A  CONST_25  N28   C20  C17  C18   180.00   0.0  0
 R3A  CONST_26  S24   C15  C16  C17   180.00   0.0  0
 R3A  CONST_27  H16   C16  C15  C14   180.00   0.0  0
 R3A  CONST_28  H17   C19  C14  C15   180.00   0.0  0
 R3A  CONST_29  H15   C14  C15  C16   180.00   0.0  0
 R3A  CONST_30  H18   C22  N21  C20   180.00   0.0  0
 R3A  CONST_31  C4    C2   N1   C9      0.00   0.0  0
 R3A  CONST_32  O3    C2   N1   C9    180.00   0.0  0
 R3A  CONST_33  C4    C2   N1   C13   180.00   0.0  0
 R3A  CONST_34  O3    C2   N1   C13     0.00   0.0  0
 R3A  CONST_35  C29   N28  C20  N21     0.00   0.0  0
 R3A  CONST_36  C17   C20  N28  C29   180.00   0.0  0
 R3A  CONST_37  H19   N28  C20  N21   180.00   0.0  0
 R3A  CONST_38  N31   C29  N28  C20   180.00   0.0  0
 R3A  CONST_39  N30   C29  N28  C20     0.00   0.0  0
 R3A  CONST_40  H20   N31  C29  N28   180.00   0.0  0
 R3A  CONST_41  H21   N30  C29  N28   180.00   0.0  0
 R3A  Var_01    C12   C13  N1   C9    -53.01  30.0  1
 R3A  Var_02    C13   C12  O11  C10   -58.71  30.0  1
 R3A  Var_03    C13   N1   C9   C10    52.90  30.0  1
 R3A  Var_04    O11   C10  C9   N1    -55.25  30.0  1
 R3A  Var_05    O11   C12  C13  N1     55.17  30.0  1
 R3A  Var_06    H9    C10  O11  C12   179.03  30.0  1
 R3A  Var_07    N5    S24  C15  C14    90.27  30.0  2
 R3A  Var_08    C4    N5   S24  C15   -54.67  30.0  2
 R3A  Var_09    H4    C8   C6   C7    179.03  30.0  3
 R3A  Var_10    H1    C7   C6   C8    175.32  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
 R3A  chir_01  C4  C6  C2  N5  positiv

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
 R3A  plan-1  C14   0.020
 R3A  plan-1  C15   0.020
 R3A  plan-1  C16   0.020
 R3A  plan-1  C19   0.020
 R3A  plan-1  C20   0.020
 R3A  plan-1  C22   0.020
 R3A  plan-1  C23   0.020
 R3A  plan-1  C18   0.020
 R3A  plan-1  N21   0.020
 R3A  plan-1  N28   0.020
 R3A  plan-1  C17   0.020
 R3A  plan-1  H15   0.020
 R3A  plan-1  H16   0.020
 R3A  plan-1  H17   0.020
 R3A  plan-1  H18   0.020
 R3A  plan-1  S24   0.020
 R3A  plan-1  CL27  0.020
 R3A  plan-2  C20   0.020
 R3A  plan-2  N28   0.020
 R3A  plan-2  C29   0.020
 R3A  plan-2  N31   0.020
 R3A  plan-2  N30   0.020
 R3A  plan-2  H19   0.020
 R3A  plan-2  H20   0.020
 R3A  plan-2  H21   0.020
 R3A  plan-2  H22   0.020
 R3A  plan-3  C2    0.020
 R3A  plan-3  C9    0.020
 R3A  plan-3  C13   0.020
 R3A  plan-3  C4    0.020
 R3A  plan-3  O3    0.020
 R3A  plan-3  N1    0.020

