# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:29:47 2022
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)c2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
#
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
 MBC  MBC  2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide  ligand  42  26  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MBC
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
 MBC  C1    C  CR15  0  -0.361   1.8559  -2.1830   8.5815
 MBC  C2    C  CR15  0  -0.337   1.2076  -1.5956   7.4687
 MBC  C3    C  CR5   0   0.347   2.0027  -1.8518   6.3942
 MBC  O4    O  O     0  -0.452   3.0868  -2.5543   6.7788
 MBC  C5    C  CR5   0   0.422   3.0013  -2.7587   8.1095
 MBC  C6    C  CR6   0  -0.011   4.0683  -3.5050   8.7478
 MBC  C7    C  CR5   0   0.377   1.8795  -1.5178   5.0014
 MBC  C8    C  CR16  0  -0.308   4.0115  -3.7632  10.1198
 MBC  C9    C  CR16  0  -0.256   5.0197  -4.4697  10.7482
 MBC  C10   C  CR6   0  -0.006   6.1086  -4.9528  10.0231
 MBC  C11   C  CR16  0  -0.274   6.1641  -4.6982   8.6551
 MBC  C12   C  CR16  0  -0.286   5.1645  -3.9803   8.0233
 MBC  N13   N  NR15  0  -0.710   2.8208  -1.8559   4.0773
 MBC  C14   C  CR56  0   0.347   2.3822  -1.3898   2.8714
 MBC  C15   C  CR56  0   0.167   1.1493  -0.7733   3.1510
 MBC  N16   N  N     0  -0.476   0.8668  -0.8680   4.4882
 MBC  C17   C  CR16  0  -0.398   0.4150  -0.1876   2.1241
 MBC  C18   C  CR6   0  -0.007   0.9347  -0.2227   0.8379
 MBC  C19   C  CR16  0  -0.300   2.1768  -0.8384   0.5859
 MBC  C20   C  CR16  0  -0.297   2.9160  -1.4341   1.5902
 MBC  C21   C  C     0   0.331   0.1535   0.3783  -0.2797
 MBC  C22   C  C     0   0.331   7.1869  -5.7430  10.6788
 MBC  N23   N  N     0  -0.639   7.7967  -6.7258  10.1351
 MBC  N24   N  NH2   0  -0.803   7.4670  -5.3764  11.9612
 MBC  N25   N  N     0  -0.645  -1.1221   0.3670  -0.3662
 MBC  N26   N  NH2   0  -0.805   0.9050   0.9312  -1.2751
 MBC  H1    H  HCR5  0   0.275   1.5106  -2.1755   9.6024
 MBC  H2    H  HCR5  0   0.276   0.2772  -1.0520   7.4622
 MBC  H8    H  HCR6  0   0.258   3.1724  -3.4129  10.7066
 MBC  H9    H  HCR6  0   0.268   4.9423  -4.6621  11.8104
 MBC  H11   H  HCR6  0   0.268   7.0081  -5.0440   8.0716
 MBC  H12   H  HCR6  0   0.262   5.2505  -3.7911   6.9618
 MBC  HN13  H  HNR5  0   0.426   3.6782  -2.3586   4.2480
 MBC  H17   H  HCR6  0   0.263  -0.5290   0.2977   2.3393
 MBC  H19   H  HCR6  0   0.264   2.5576  -0.8685  -0.4263
 MBC  H20   H  HCR6  0   0.273   3.8619  -1.9138   1.3784
 MBC  HN23  H  H     0   0.333   7.3992  -6.9403   9.2284
 MBC  H241  H  HNH2  0   0.385   8.2701  -5.8157  12.3829
 MBC  H242  H  HNH2  0   0.393   7.3399  -4.4125  12.2208
 MBC  HN25  H  H     0   0.331  -1.5272  -0.1741   0.3885
 MBC  H261  H  HNH2  0   0.383   0.3983   1.4485  -1.9759
 MBC  H262  H  HNH2  0   0.391   1.7952   1.3329  -1.0321

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
 MBC  C1   C5    aromatic  1.366  0.020  1.366
 MBC  C1   C2    aromatic  1.416  0.020  1.416
 MBC  C1   H1    single    0.930  0.020  1.080
 MBC  C2   C3    aromatic  1.361  0.020  1.361
 MBC  C2   H2    single    0.930  0.020  1.080
 MBC  C3   O4    aromatic  1.348  0.020  1.348
 MBC  C3   C7    single    1.438  0.020  1.438
 MBC  O4   C5    aromatic  1.349  0.020  1.349
 MBC  C5   C6    single    1.450  0.020  1.450
 MBC  C6   C8    aromatic  1.397  0.020  1.397
 MBC  C6   C12   aromatic  1.397  0.020  1.397
 MBC  C7   N16   aromatic  1.308  0.020  1.308
 MBC  C7   N13   aromatic  1.362  0.020  1.362
 MBC  C8   C9    aromatic  1.382  0.020  1.382
 MBC  C8   H8    single    0.930  0.020  1.080
 MBC  C9   C10   aromatic  1.395  0.020  1.395
 MBC  C9   H9    single    0.930  0.020  1.080
 MBC  C10  C22   single    1.489  0.020  1.489
 MBC  C10  C11   aromatic  1.393  0.020  1.393
 MBC  C11  C12   aromatic  1.383  0.020  1.383
 MBC  C11  H11   single    0.930  0.020  1.080
 MBC  C12  H12   single    0.930  0.020  1.080
 MBC  N13  C14   aromatic  1.365  0.020  1.365
 MBC  N13  HN13  single    0.860  0.020  1.020
 MBC  C14  C15   aromatic  1.407  0.020  1.407
 MBC  C14  C20   aromatic  1.389  0.020  1.389
 MBC  C15  N16   aromatic  1.370  0.020  1.370
 MBC  C15  C17   aromatic  1.392  0.020  1.392
 MBC  C17  C18   aromatic  1.388  0.020  1.388
 MBC  C17  H17   single    0.930  0.020  1.080
 MBC  C18  C19   aromatic  1.409  0.020  1.409
 MBC  C18  C21   single    1.490  0.020  1.490
 MBC  C19  C20   aromatic  1.382  0.020  1.382
 MBC  C19  H19   single    0.930  0.020  1.080
 MBC  C20  H20   single    0.930  0.020  1.080
 MBC  C21  N26   single    1.364  0.020  1.364
 MBC  C21  N25   double    1.279  0.020  1.279
 MBC  C22  N24   single    1.363  0.020  1.363
 MBC  C22  N23   double    1.278  0.020  1.278
 MBC  N23  HN23  single    0.890  0.020  1.040
 MBC  N24  H241  single    0.890  0.020  1.040
 MBC  N24  H242  single    0.890  0.020  1.040
 MBC  N25  HN25  single    0.890  0.020  1.040
 MBC  N26  H261  single    0.890  0.020  1.040
 MBC  N26  H262  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
 MBC  H1    C1   C5    126.79  3.000
 MBC  H1    C1   C2    126.52  3.000
 MBC  C5    C1   C2    106.69  3.000
 MBC  H2    C2   C3    126.48  3.000
 MBC  H2    C2   C1    127.55  3.000
 MBC  C3    C2   C1    105.96  3.000
 MBC  C7    C3   O4    117.81  3.000
 MBC  C7    C3   C2    132.15  3.000
 MBC  O4    C3   C2    110.04  3.000
 MBC  C5    O4   C3    108.03  3.000
 MBC  C6    C5   O4    117.75  3.000
 MBC  C6    C5   C1    132.98  3.000
 MBC  O4    C5   C1    109.28  3.000
 MBC  C12   C6   C8    118.56  3.000
 MBC  C12   C6   C5    121.60  3.000
 MBC  C8    C6   C5    119.83  3.000
 MBC  N16   C7   N13   113.10  3.000
 MBC  N13   C7   C3    122.72  3.000
 MBC  N16   C7   C3    124.18  3.000
 MBC  H8    C8   C9    118.98  3.000
 MBC  H8    C8   C6    120.27  3.000
 MBC  C9    C8   C6    120.75  3.000
 MBC  H9    C9   C10   120.30  3.000
 MBC  H9    C9   C8    119.01  3.000
 MBC  C10   C9   C8    120.68  3.000
 MBC  C22   C10  C11   120.05  3.000
 MBC  C11   C10  C9    118.59  3.000
 MBC  C22   C10  C9    121.35  3.000
 MBC  H11   C11  C12   118.87  3.000
 MBC  H11   C11  C10   120.14  3.000
 MBC  C12   C11  C10   120.98  3.000
 MBC  H12   C12  C11   118.79  3.000
 MBC  H12   C12  C6    120.78  3.000
 MBC  C11   C12  C6    120.43  3.000
 MBC  HN13  N13  C14   126.36  3.000
 MBC  HN13  N13  C7    126.63  3.000
 MBC  C14   N13  C7    107.01  3.000
 MBC  C20   C14  C15   122.30  3.000
 MBC  C20   C14  N13   132.89  3.000
 MBC  C15   C14  N13   104.81  3.000
 MBC  C17   C15  N16   129.83  3.000
 MBC  C17   C15  C14   120.02  3.000
 MBC  N16   C15  C14   110.15  3.000
 MBC  C15   N16  C7    104.93  3.000
 MBC  H17   C17  C18   121.46  3.000
 MBC  H17   C17  C15   120.13  3.000
 MBC  C18   C17  C15   118.40  3.000
 MBC  C21   C18  C19   120.28  3.000
 MBC  C21   C18  C17   119.25  3.000
 MBC  C19   C18  C17   120.46  3.000
 MBC  H19   C19  C20   118.67  3.000
 MBC  H19   C19  C18   119.33  3.000
 MBC  C20   C19  C18   121.99  3.000
 MBC  H20   C20  C19   121.11  3.000
 MBC  H20   C20  C14   122.07  3.000
 MBC  C19   C20  C14   116.82  3.000
 MBC  N26   C21  N25   120.25  3.000
 MBC  N25   C21  C18   124.76  3.000
 MBC  N26   C21  C18   114.96  3.000
 MBC  N24   C22  N23   120.60  3.000
 MBC  N23   C22  C10   124.49  3.000
 MBC  N24   C22  C10   114.87  3.000
 MBC  HN23  N23  C22   110.87  3.000
 MBC  H242  N24  H241  114.21  3.000
 MBC  H242  N24  C22   118.32  3.000
 MBC  H241  N24  C22   116.12  3.000
 MBC  HN25  N25  C21   110.69  3.000
 MBC  H262  N26  H261  114.06  3.000
 MBC  H262  N26  C21   118.22  3.000
 MBC  H261  N26  C21   116.01  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
 MBC  CONST_01  C3    O4   C5   C1     0.00   0.0  0
 MBC  CONST_02  C8    C6   C5   C1     0.00   0.0  0
 MBC  CONST_03  C12   C6   C5   C1   180.00   0.0  0
 MBC  CONST_04  O4    C3   C2   C1     0.00   0.0  0
 MBC  CONST_05  C7    C3   C2   C1   180.00   0.0  0
 MBC  CONST_06  O4    C5   C1   C2     0.00   0.0  0
 MBC  CONST_07  C6    C5   C1   C2   180.00   0.0  0
 MBC  CONST_08  C5    O4   C3   C2     0.00   0.0  0
 MBC  CONST_09  N16   C7   C3   C2     0.00   0.0  0
 MBC  CONST_10  N13   C7   C3   C2   180.00   0.0  0
 MBC  CONST_11  C5    C1   C2   C3     0.00   0.0  0
 MBC  CONST_12  C6    C5   O4   C3   180.00   0.0  0
 MBC  CONST_13  C15   N16  C7   C3   180.00   0.0  0
 MBC  CONST_14  C14   N13  C7   C3   180.00   0.0  0
 MBC  CONST_15  N16   C7   C3   O4   180.00   0.0  0
 MBC  CONST_16  N13   C7   C3   O4     0.00   0.0  0
 MBC  CONST_17  C8    C6   C5   O4   180.00   0.0  0
 MBC  CONST_18  C12   C6   C5   O4     0.00   0.0  0
 MBC  CONST_19  C7    C3   O4   C5   180.00   0.0  0
 MBC  CONST_20  C9    C8   C6   C5   180.00   0.0  0
 MBC  CONST_21  C11   C12  C6   C5   180.00   0.0  0
 MBC  CONST_22  C10   C9   C8   C6     0.00   0.0  0
 MBC  CONST_23  C10   C11  C12  C6     0.00   0.0  0
 MBC  CONST_24  C14   C15  N16  C7     0.00   0.0  0
 MBC  CONST_25  C17   C15  N16  C7   180.00   0.0  0
 MBC  CONST_26  C15   C14  N13  C7     0.00   0.0  0
 MBC  CONST_27  C20   C14  N13  C7   180.00   0.0  0
 MBC  CONST_28  C11   C12  C6   C8     0.00   0.0  0
 MBC  CONST_29  C11   C10  C9   C8     0.00   0.0  0
 MBC  CONST_30  C12   C6   C8   C9     0.00   0.0  0
 MBC  CONST_31  C12   C11  C10  C9     0.00   0.0  0
 MBC  CONST_32  C15   N16  C7   N13    0.00   0.0  0
 MBC  CONST_33  N16   C15  C14  N13    0.00   0.0  0
 MBC  CONST_34  C17   C15  C14  N13  180.00   0.0  0
 MBC  CONST_35  C19   C20  C14  N13  180.00   0.0  0
 MBC  CONST_36  N16   C7   N13  C14    0.00   0.0  0
 MBC  CONST_37  C18   C17  C15  C14    0.00   0.0  0
 MBC  CONST_38  C18   C19  C20  C14    0.00   0.0  0
 MBC  CONST_39  C19   C20  C14  C15    0.00   0.0  0
 MBC  CONST_40  C19   C18  C17  C15    0.00   0.0  0
 MBC  CONST_41  C20   C14  C15  N16  180.00   0.0  0
 MBC  CONST_42  C18   C17  C15  N16  180.00   0.0  0
 MBC  CONST_43  C20   C14  C15  C17    0.00   0.0  0
 MBC  CONST_44  C20   C19  C18  C17    0.00   0.0  0
 MBC  CONST_45  C22   C10  C9   C8   180.00   0.0  0
 MBC  CONST_46  C22   C10  C11  C12  180.00   0.0  0
 MBC  CONST_47  C21   C18  C17  C15  180.00   0.0  0
 MBC  CONST_48  C21   C18  C19  C20  180.00   0.0  0
 MBC  CONST_49  H1    C1   C2   C3   180.00   0.0  0
 MBC  CONST_50  HN13  N13  C7   C3     0.00   0.0  0
 MBC  CONST_51  H2    C2   C3   O4   180.00   0.0  0
 MBC  CONST_52  H8    C8   C6   C5     0.00   0.0  0
 MBC  CONST_53  H12   C12  C6   C5     0.00   0.0  0
 MBC  CONST_54  H9    C9   C8   C6   180.00   0.0  0
 MBC  CONST_55  H11   C11  C12  C6   180.00   0.0  0
 MBC  CONST_56  H20   C20  C14  N13    0.00   0.0  0
 MBC  CONST_57  H17   C17  C15  C14  180.00   0.0  0
 MBC  CONST_58  H19   C19  C20  C14  180.00   0.0  0
 MBC  CONST_59  H241  N24  C22  C10  180.00   0.0  0
 MBC  CONST_61  HN23  N23  C22  C10    0.00   0.0  0
 MBC  CONST_62  H261  N26  C21  C18  180.00   0.0  0
 MBC  CONST_64  HN25  N25  C21  C18    0.00   0.0  0
 MBC  Var_01    N24   C22  C10  C9   -34.21  30.0  2
 MBC  Var_02    N26   C21  C18  C17  147.36  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
 MBC  plan-1  C1    0.020
 MBC  plan-1  C2    0.020
 MBC  plan-1  C3    0.020
 MBC  plan-1  O4    0.020
 MBC  plan-1  C5    0.020
 MBC  plan-1  C6    0.020
 MBC  plan-1  C7    0.020
 MBC  plan-1  H1    0.020
 MBC  plan-1  H2    0.020
 MBC  plan-2  C5    0.020
 MBC  plan-2  C6    0.020
 MBC  plan-2  C8    0.020
 MBC  plan-2  C9    0.020
 MBC  plan-2  C10   0.020
 MBC  plan-2  C11   0.020
 MBC  plan-2  C12   0.020
 MBC  plan-2  C22   0.020
 MBC  plan-2  H8    0.020
 MBC  plan-2  H9    0.020
 MBC  plan-2  H11   0.020
 MBC  plan-2  H12   0.020
 MBC  plan-3  C3    0.020
 MBC  plan-3  C7    0.020
 MBC  plan-3  N13   0.020
 MBC  plan-3  C14   0.020
 MBC  plan-3  C15   0.020
 MBC  plan-3  N16   0.020
 MBC  plan-3  C17   0.020
 MBC  plan-3  C18   0.020
 MBC  plan-3  C19   0.020
 MBC  plan-3  C20   0.020
 MBC  plan-3  C21   0.020
 MBC  plan-3  HN13  0.020
 MBC  plan-3  H17   0.020
 MBC  plan-3  H19   0.020
 MBC  plan-3  H20   0.020
 MBC  plan-4  C18   0.020
 MBC  plan-4  C21   0.020
 MBC  plan-4  N25   0.020
 MBC  plan-4  N26   0.020
 MBC  plan-4  HN25  0.020
 MBC  plan-4  H261  0.020
 MBC  plan-4  H262  0.020
 MBC  plan-5  C10   0.020
 MBC  plan-5  C22   0.020
 MBC  plan-5  N23   0.020
 MBC  plan-5  N24   0.020
 MBC  plan-5  HN23  0.020
 MBC  plan-5  H241  0.020
 MBC  plan-5  H242  0.020

