# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:56:44 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1
#
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
 310  310  2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide  ligand  58  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_310
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
 310  C23   C   CR16  0  -0.286   4.8429   1.2591  -1.6639
 310  C22   C   CR6   0   0.072   4.4574   0.1352  -0.9351
 310  C21   C   C     0   0.561   2.9915   4.2086   1.6296
 310  C20   C   C     0   0.578   2.2694   2.0954   0.5449
 310  C24   C   CR16  0  -0.227   6.0961   1.8285  -1.4986
 310  C26   C   CR16  0  -0.197   6.6318   0.1616   0.1505
 310  C27   C   CR6   0  -0.107   5.3765  -0.3968  -0.0310
 310  C18   C   CR5   0   0.329   3.1285  -0.4606  -1.1384
 310  C10   C   CR16  0  -0.282  -2.2849  -1.9886   0.7767
 310  C7    C   CR16  0  -0.327  -5.2012  -0.8261  -0.5076
 310  C5    C   CR16  0  -0.315  -6.4492  -0.8244   1.5598
 310  C6    C   CR6   0   0.375  -5.2291  -0.7990   0.8826
 310  C1    C   CH3   0  -0.802  -8.8757  -0.9780  -2.7897
 310  C3    C   CR6   0  -0.043  -7.6244  -0.9039  -0.5520
 310  C4    C   CR16  0  -0.254  -7.6271  -0.8759   0.8465
 310  C11   C   CR16  0  -0.298  -1.0178  -2.0080   0.2164
 310  C12   C   CR6   0   0.026  -0.3411  -0.8228  -0.0786
 310  C13   C   CR16  0  -0.303  -0.9705   0.3902   0.2087
 310  C14   C   CR16  0  -0.286  -2.2331   0.4207   0.7803
 310  C15   C   CR5   0   0.316   0.9721  -0.8859  -0.7241
 310  C16   C   CR15  0  -0.384   1.3296  -1.5925  -1.8490
 310  C17   C   CR15  0  -0.385   2.6894  -1.3160  -2.1155
 310  O1    O   O     0  -0.404  -9.9674  -0.9888  -0.6817
 310  C8    C   CR16  0  -0.275  -6.3961  -0.8779  -1.2077
 310  C9    C   CR6   0   0.288  -2.8814  -0.7706   1.0616
 310  N1    N   NR5   0  -0.484   2.0821  -0.2044  -0.2934
 310  C19   C   CH2   0  -0.482   2.2009   0.6082   0.8819
 310  O3    O   O     0  -0.426   1.8103   2.5366  -0.4816
 310  N2    N   NH1   0  -0.700   2.8493   2.8188   1.5403
 310  N3    N   N     0  -0.645   2.8054   4.9585   0.6225
 310  N4    N   NH2   0  -0.840   3.4114   4.5803   2.8814
 310  C25   C   CR16  0  -0.268   6.9889   1.2787  -0.5901
 310  CL1   CL  CL    0  -0.118   4.9424  -1.7950   0.8977
 310  H23   H   HCR6  0   0.260   4.1405   1.6901  -2.3649
 310  H24   H   HCR6  0   0.265   6.3725   2.7011  -2.0748
 310  H26   H   HCR6  0   0.282   7.3241  -0.2729   0.8585
 310  H10   H   HCR6  0   0.279  -2.7961  -2.9156   1.0031
 310  H7    H   HCR6  0   0.287  -4.2695  -0.8050  -1.0560
 310  H5    H   HCR6  0   0.276  -6.4629  -0.8034   2.6419
 310  H1    H   HCH3  0   0.267  -8.3244  -1.8463  -3.1548
 310  H1A   H   HCH3  0   0.270  -9.8857  -1.0113  -3.1916
 310  H1B   H   HCH3  0   0.267  -8.3712  -0.0917  -3.1779
 310  H4    H   HCR6  0   0.267  -8.5654  -0.8955   1.3844
 310  H11   H   HCR6  0   0.261  -0.5438  -2.9590   0.0109
 310  H13   H   HCR6  0   0.268  -0.4908   1.3263  -0.0453
 310  H14   H   HCR6  0   0.278  -2.7110   1.3678   0.9955
 310  H16   H   HCR5  0   0.250   0.6675  -2.2173  -2.4279
 310  H17   H   HCR5  0   0.250   3.2889  -1.7033  -2.9238
 310  H8    H   HCR6  0   0.270  -6.3454  -0.8975  -2.2880
 310  H19   H   HCH2  0   0.294   3.0690   0.2955   1.4651
 310  H19A  H   HCH2  0   0.327   1.3361   0.4454   1.5279
 310  HN2   H   HNH1  0   0.420   3.2081   2.2919   2.3225
 310  HN3   H   H     0   0.331   2.9186   5.9310   0.8878
 310  HN4   H   HNH2  0   0.396   3.0890   4.0358   3.6668
 310  HN4A  H   HNH2  0   0.397   3.3973   5.5700   3.0691
 310  H25   H   HCR6  0   0.271   7.9690   1.7155  -0.4525
 310  O2    O   O2    0  -0.504  -4.1205  -0.7415   1.6572
 310  C2    C   C     0   0.365  -8.9129  -0.9594  -1.2852

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
 310  C23  C22   aromatic  1.394  0.020  1.394
 310  C23  C24   aromatic  1.386  0.020  1.386
 310  C22  C27   aromatic  1.395  0.020  1.395
 310  C22  C18   single    1.470  0.020  1.470
 310  C21  N2    single    1.400  0.020  1.400
 310  C21  N3    double    1.269  0.020  1.269
 310  C21  N4    single    1.372  0.020  1.372
 310  C20  C19   single    1.527  0.020  1.527
 310  C20  O3    double    1.208  0.020  1.208
 310  C20  N2    single    1.360  0.020  1.360
 310  C24  C25   aromatic  1.387  0.020  1.387
 310  C26  C27   aromatic  1.386  0.020  1.386
 310  C26  C25   aromatic  1.387  0.020  1.387
 310  C27  CL1   single    1.734  0.020  1.734
 310  C18  C17   aromatic  1.371  0.020  1.371
 310  C18  N1    aromatic  1.369  0.020  1.369
 310  C10  C11   aromatic  1.386  0.020  1.386
 310  C10  C9    aromatic  1.386  0.020  1.386
 310  C7   C6    aromatic  1.391  0.020  1.391
 310  C7   C8    aromatic  1.386  0.020  1.386
 310  C5   C6    aromatic  1.396  0.020  1.396
 310  C5   C4    aromatic  1.378  0.020  1.378
 310  C6   O2    single    1.354  0.020  1.354
 310  C1   C2    single    1.505  0.020  1.505
 310  C2   C3    single    1.484  0.020  1.484
 310  C2   O1    double    1.215  0.020  1.215
 310  C3   C4    aromatic  1.399  0.020  1.399
 310  C3   C8    aromatic  1.393  0.020  1.393
 310  C11  C12   aromatic  1.396  0.020  1.396
 310  C12  C13   aromatic  1.396  0.020  1.396
 310  C12  C15   single    1.465  0.020  1.465
 310  C13  C14   aromatic  1.386  0.020  1.386
 310  C14  C9    aromatic  1.385  0.020  1.385
 310  C15  C16   aromatic  1.376  0.020  1.376
 310  C15  N1    aromatic  1.372  0.020  1.372
 310  C16  C17   aromatic  1.413  0.020  1.413
 310  O2   C9    single    1.375  0.020  1.375
 310  N1   C19   single    1.434  0.020  1.434
 310  C23  H23   single    0.930  0.020  1.080
 310  C24  H24   single    0.930  0.020  1.080
 310  C26  H26   single    0.930  0.020  1.080
 310  C10  H10   single    0.930  0.020  1.080
 310  C7   H7    single    0.930  0.020  1.080
 310  C5   H5    single    0.930  0.020  1.080
 310  C1   H1    single    0.970  0.020  1.090
 310  C1   H1A   single    0.970  0.020  1.090
 310  C1   H1B   single    0.970  0.020  1.090
 310  C4   H4    single    0.930  0.020  1.080
 310  C11  H11   single    0.930  0.020  1.080
 310  C13  H13   single    0.930  0.020  1.080
 310  C14  H14   single    0.930  0.020  1.080
 310  C16  H16   single    0.930  0.020  1.080
 310  C17  H17   single    0.930  0.020  1.080
 310  C8   H8    single    0.930  0.020  1.080
 310  C19  H19   single    0.970  0.020  1.090
 310  C19  H19A  single    0.970  0.020  1.090
 310  N2   HN2   single    0.860  0.020  1.020
 310  N3   HN3   single    0.890  0.020  1.040
 310  N4   HN4   single    0.890  0.020  1.040
 310  N4   HN4A  single    0.890  0.020  1.040
 310  C25  H25   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
 310  H23   C23  C24  120.04  3.000
 310  H23   C23  C22  118.71  3.000
 310  C24   C23  C22  121.25  3.000
 310  C18   C22  C27  122.05  3.000
 310  C18   C22  C23  120.29  3.000
 310  C27   C22  C23  117.66  3.000
 310  N4    C21  N3   127.51  3.000
 310  N4    C21  N2   110.99  3.000
 310  N3    C21  N2   121.41  3.000
 310  N2    C20  O3   126.13  3.000
 310  N2    C20  C19  112.07  3.000
 310  O3    C20  C19  121.76  3.000
 310  H24   C24  C25  120.27  3.000
 310  H24   C24  C23  119.92  3.000
 310  C25   C24  C23  119.81  3.000
 310  H26   C26  C25  120.55  3.000
 310  H26   C26  C27  120.25  3.000
 310  C25   C26  C27  119.19  3.000
 310  CL1   C27  C26  118.79  3.000
 310  CL1   C27  C22  119.33  3.000
 310  C26   C27  C22  121.88  3.000
 310  N1    C18  C17  108.17  3.000
 310  N1    C18  C22  121.97  3.000
 310  C17   C18  C22  129.85  3.000
 310  H10   C10  C9   120.42  3.000
 310  H10   C10  C11  120.30  3.000
 310  C9    C10  C11  119.28  3.000
 310  H7    C7   C8   119.17  3.000
 310  H7    C7   C6   121.59  3.000
 310  C8    C7   C6   119.24  3.000
 310  H5    C5   C4   120.49  3.000
 310  H5    C5   C6   119.73  3.000
 310  C4    C5   C6   119.78  3.000
 310  O2    C6   C5   116.04  3.000
 310  O2    C6   C7   123.81  3.000
 310  C5    C6   C7   120.15  3.000
 310  H1B   C1   H1A  108.83  3.000
 310  H1B   C1   H1   107.08  3.000
 310  H1A   C1   H1   108.73  3.000
 310  H1B   C1   C2   110.91  3.000
 310  H1A   C1   C2   110.29  3.000
 310  H1    C1   C2   110.90  3.000
 310  C8    C3   C4   118.17  3.000
 310  C8    C3   C2   122.28  3.000
 310  C4    C3   C2   119.55  3.000
 310  H4    C4   C3   119.90  3.000
 310  H4    C4   C5   118.99  3.000
 310  C3    C4   C5   121.11  3.000
 310  H11   C11  C12  119.57  3.000
 310  H11   C11  C10  119.32  3.000
 310  C12   C11  C10  121.11  3.000
 310  C15   C12  C13  122.16  3.000
 310  C15   C12  C11  119.41  3.000
 310  C13   C12  C11  118.39  3.000
 310  H13   C13  C14  118.78  3.000
 310  H13   C13  C12  120.22  3.000
 310  C14   C13  C12  120.96  3.000
 310  H14   C14  C9   120.36  3.000
 310  H14   C14  C13  120.22  3.000
 310  C9    C14  C13  119.41  3.000
 310  N1    C15  C16  107.56  3.000
 310  N1    C15  C12  124.45  3.000
 310  C16   C15  C12  127.99  3.000
 310  H16   C16  C17  127.07  3.000
 310  H16   C16  C15  125.22  3.000
 310  C17   C16  C15  107.68  3.000
 310  H17   C17  C16  127.31  3.000
 310  H17   C17  C18  125.47  3.000
 310  C16   C17  C18  107.21  3.000
 310  H8    C8   C3   120.75  3.000
 310  H8    C8   C7   117.70  3.000
 310  C3    C8   C7   121.55  3.000
 310  O2    C9   C14  119.44  3.000
 310  O2    C9   C10  119.70  3.000
 310  C14   C9   C10  120.84  3.000
 310  C19   N1   C15  127.30  3.000
 310  C19   N1   C18  123.28  3.000
 310  C15   N1   C18  109.37  3.000
 310  H19A  C19  H19  105.73  3.000
 310  H19A  C19  N1   109.57  3.000
 310  H19   C19  N1   109.97  3.000
 310  H19A  C19  C20  108.15  3.000
 310  H19   C19  C20  111.18  3.000
 310  N1    C19  C20  112.02  3.000
 310  HN2   N2   C20  116.17  3.000
 310  HN2   N2   C21  115.65  3.000
 310  C20   N2   C21  128.16  3.000
 310  HN3   N3   C21  110.03  3.000
 310  HN4A  N4   HN4  112.38  3.000
 310  HN4A  N4   C21  115.59  3.000
 310  HN4   N4   C21  117.81  3.000
 310  H25   C25  C26  119.37  3.000
 310  H25   C25  C24  120.42  3.000
 310  C26   C25  C24  120.20  3.000
 310  C9    O2   C6   119.29  3.000
 310  O1    C2   C3   120.60  3.000
 310  O1    C2   C1   121.17  3.000
 310  C3    C2   C1   118.23  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
 310  CONST_01  C26   C27  C22  C23    0.00   0.0  0
 310  CONST_04  C26   C25  C24  C23    0.00   0.0  0
 310  CONST_05  C25   C24  C23  C22    0.00   0.0  0
 310  CONST_06  C25   C26  C27  C22    0.00   0.0  0
 310  CONST_07  C16   C17  C18  C22  180.00   0.0  0
 310  CONST_08  C15   N1   C18  C22  180.00   0.0  0
 310  CONST_09  C27   C22  C23  C24    0.00   0.0  0
 310  CONST_10  C18   C22  C23  C24  180.00   0.0  0
 310  CONST_11  C27   C26  C25  C24    0.00   0.0  0
 310  CONST_12  C18   C22  C27  C26  180.00   0.0  0
 310  CONST_15  C15   C16  C17  C18    0.00   0.0  0
 310  CONST_16  C12   C15  N1   C18  180.00   0.0  0
 310  CONST_17  C16   C15  N1   C18    0.00   0.0  0
 310  CONST_18  C13   C12  C11  C10    0.00   0.0  0
 310  CONST_19  C15   C12  C11  C10  180.00   0.0  0
 310  CONST_20  C13   C14  C9   C10    0.00   0.0  0
 310  CONST_21  C4    C5   C6   C7     0.00   0.0  0
 310  CONST_22  C4    C3   C8   C7     0.00   0.0  0
 310  CONST_23  C8    C7   C6   C5     0.00   0.0  0
 310  CONST_24  C8    C3   C4   C5     0.00   0.0  0
 310  CONST_25  C3    C8   C7   C6     0.00   0.0  0
 310  CONST_26  C3    C4   C5   C6     0.00   0.0  0
 310  CONST_27  C14   C9   C10  C11    0.00   0.0  0
 310  CONST_28  C14   C13  C12  C11    0.00   0.0  0
 310  CONST_31  C9    C10  C11  C12    0.00   0.0  0
 310  CONST_32  C9    C14  C13  C12    0.00   0.0  0
 310  CONST_33  C17   C16  C15  C12  180.00   0.0  0
 310  CONST_36  C15   C12  C13  C14  180.00   0.0  0
 310  CONST_37  C17   C18  N1   C15    0.00   0.0  0
 310  CONST_38  N1    C18  C17  C16    0.00   0.0  0
 310  CONST_39  N1    C15  C16  C17    0.00   0.0  0
 310  CONST_40  CL1   C27  C22  C23  180.00   0.0  0
 310  CONST_41  C19   N1   C18  C22    0.00   0.0  0
 310  CONST_42  CL1   C27  C22  C18    0.00   0.0  0
 310  CONST_43  C2    C3   C8   C7   180.00   0.0  0
 310  CONST_44  C2    C3   C4   C5   180.00   0.0  0
 310  CONST_45  O2    C6   C5   C4   180.00   0.0  0
 310  CONST_46  O2    C9   C10  C11  180.00   0.0  0
 310  CONST_47  C19   N1   C15  C12    0.00   0.0  0
 310  CONST_48  O2    C9   C14  C13  180.00   0.0  0
 310  CONST_49  C19   N1   C15  C16  180.00   0.0  0
 310  CONST_50  C19   N1   C18  C17  180.00   0.0  0
 310  CONST_51  O2    C6   C7   C8   180.00   0.0  0
 310  CONST_52  CL1   C27  C26  C25  180.00   0.0  0
 310  CONST_53  H25   C25  C24  C23  180.00   0.0  0
 310  CONST_54  H24   C24  C23  C22  180.00   0.0  0
 310  CONST_55  H26   C26  C27  C22  180.00   0.0  0
 310  CONST_56  H17   C17  C18  C22    0.00   0.0  0
 310  CONST_57  H23   C23  C22  C27  180.00   0.0  0
 310  CONST_58  H16   C16  C17  C18  180.00   0.0  0
 310  CONST_59  H14   C14  C9   C10  180.00   0.0  0
 310  CONST_60  H5    C5   C6   C7   180.00   0.0  0
 310  CONST_61  H7    C7   C6   C5   180.00   0.0  0
 310  CONST_62  H8    C8   C7   C6   180.00   0.0  0
 310  CONST_63  H4    C4   C5   C6   180.00   0.0  0
 310  CONST_64  H13   C13  C12  C11  180.00   0.0  0
 310  CONST_65  H10   C10  C11  C12  180.00   0.0  0
 310  CONST_66  H11   C11  C12  C13  180.00   0.0  0
 310  CONST_67  C19   C20  N2   C21  180.00   0.0  0
 310  CONST_68  O3    C20  N2   C21    0.00   0.0  0
 310  CONST_69  N3    C21  N2   C20    0.00   0.0  0
 310  CONST_70  N4    C21  N2   C20  180.00   0.0  0
 310  CONST_71  HN2   N2   C20  C19    0.00   0.0  0
 310  CONST_72  HN3   N3   C21  N2   180.00   0.0  0
 310  CONST_74  HN4A  N4   C21  N2   180.00   0.0  0
 310  Var_01    C14   C9   O2   C6    94.77  30.0  2
 310  Var_02    C18   N1   C19  C20   75.51  30.0  2
 310  Var_03    C4    C3   C2   C1   179.55  30.0  2
 310  Var_04    O3    C20  C19  N1    24.29  30.0  1
 310  Var_05    H1    C1   C2   C3    59.93  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
 310  plan-1  C22   0.020
 310  plan-1  C18   0.020
 310  plan-1  C12   0.020
 310  plan-1  C15   0.020
 310  plan-1  C16   0.020
 310  plan-1  C17   0.020
 310  plan-1  N1    0.020
 310  plan-1  C19   0.020
 310  plan-1  H16   0.020
 310  plan-1  H17   0.020
 310  plan-2  C23   0.020
 310  plan-2  C22   0.020
 310  plan-2  C24   0.020
 310  plan-2  C26   0.020
 310  plan-2  C27   0.020
 310  plan-2  C18   0.020
 310  plan-2  C25   0.020
 310  plan-2  CL1   0.020
 310  plan-2  H23   0.020
 310  plan-2  H24   0.020
 310  plan-2  H26   0.020
 310  plan-2  H25   0.020
 310  plan-3  C10   0.020
 310  plan-3  C11   0.020
 310  plan-3  C12   0.020
 310  plan-3  C13   0.020
 310  plan-3  C14   0.020
 310  plan-3  C15   0.020
 310  plan-3  C9    0.020
 310  plan-3  H10   0.020
 310  plan-3  H11   0.020
 310  plan-3  H13   0.020
 310  plan-3  H14   0.020
 310  plan-3  O2    0.020
 310  plan-4  C7    0.020
 310  plan-4  C5    0.020
 310  plan-4  C6    0.020
 310  plan-4  C3    0.020
 310  plan-4  C4    0.020
 310  plan-4  C8    0.020
 310  plan-4  H7    0.020
 310  plan-4  H5    0.020
 310  plan-4  H4    0.020
 310  plan-4  H8    0.020
 310  plan-4  O2    0.020
 310  plan-4  C2    0.020
 310  plan-5  C21   0.020
 310  plan-5  C20   0.020
 310  plan-5  C19   0.020
 310  plan-5  O3    0.020
 310  plan-5  N2    0.020
 310  plan-5  N3    0.020
 310  plan-5  N4    0.020
 310  plan-5  HN2   0.020
 310  plan-5  HN3   0.020
 310  plan-5  HN4   0.020
 310  plan-5  HN4A  0.020
 310  plan-6  C1    0.020
 310  plan-6  C3    0.020
 310  plan-6  O1    0.020
 310  plan-6  C2    0.020

