# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:13:20 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
#
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
 28I  28I  3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide  ligand  46  25  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_28I
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
 28I  C1   C  CR6   0   0.456  -0.8190  -0.8688  -0.2947
 28I  C2   C  CR6   0   0.102  -0.0495   0.3213  -0.0723
 28I  N6   N  N     0  -0.648   6.1522   0.0085  -0.3365
 28I  C7   C  C     0   0.550   5.2102   0.6892   0.1797
 28I  C9   C  CR15  0   0.011  -0.8485   3.7994   0.6758
 28I  C10  C  CR15  0  -0.015  -1.5840   2.2541  -0.6650
 28I  C11  C  CH2   0  -0.293  -2.8696  -2.0722  -0.6840
 28I  C12  C  CH2   0  -0.451  -4.3503  -1.8588  -0.9861
 28I  C14  C  CH2   0  -0.427  -5.3487  -0.3063   0.8180
 28I  N3   N  NH2   0  -0.835   1.6539  -3.1802  -1.1854
 28I  C4   C  CR6   0   0.474   1.1249  -2.0355  -0.7379
 28I  O1   O  O     0  -0.462   4.0312  -1.8942  -0.5529
 28I  C6   C  C     0   0.563   3.3634  -0.9047  -0.2976
 28I  N5   N  NH1   0  -0.712   3.8762   0.3046   0.0713
 28I  N7   N  NH2   0  -0.841   5.3173   1.8987   0.8242
 28I  C3   C  CR6   0  -0.054   1.8869  -0.9112  -0.3459
 28I  N1   N  N     0  -0.474  -0.2073  -1.9780  -0.6644
 28I  N2   N  N     0  -0.407   1.2556   0.2250  -0.0656
 28I  C5   C  CR5   0  -0.040  -0.5996   1.6718   0.0659
 28I  C8   C  CR15  0  -0.366  -0.1118   2.6985   0.9400
 28I  O2   O  O     0  -0.394  -1.7443   3.5399  -0.2999
 28I  N4   N  NT    0  -0.485  -2.1793  -0.9009  -0.1605
 28I  C16  C  CH2   0  -0.328  -2.7825  -0.2945   1.0281
 28I  C15  C  CH2   0  -0.452  -4.0531   0.5013   0.7420
 28I  C13  C  CH2   0  -0.454  -5.2558  -1.7190   0.2373
 28I  H1   H  H     0   0.326   7.0463   0.4342  -0.1162
 28I  H2   H  HCR5  0   0.285  -0.8498   4.7971   1.0839
 28I  H3   H  HCR5  0   0.285  -2.2210   1.8858  -1.4526
 28I  H4   H  HCH2  0   0.216  -2.7731  -2.9181   0.0106
 28I  H5   H  HCH2  0   0.250  -2.3706  -2.3666  -1.6047
 28I  H6   H  HCH2  0   0.227  -4.4788  -1.0154  -1.6709
 28I  H7   H  HCH2  0   0.242  -4.6598  -2.7465  -1.5433
 28I  H8   H  HCH2  0   0.224  -5.6751  -0.3775   1.8589
 28I  H9   H  HCH2  0   0.224  -6.1304   0.2520   0.2967
 28I  H10  H  HNH2  0   0.394   1.0450  -3.9617  -1.3574
 28I  H11  H  HNH2  0   0.412   2.6479  -3.3258  -1.1463
 28I  H12  H  HNH1  0   0.410   3.1719   1.0084   0.2549
 28I  H13  H  HNH2  0   0.394   6.2545   2.1929   1.0475
 28I  H14  H  HNH2  0   0.391   4.6686   2.0826   1.5740
 28I  H15  H  HCR5  0   0.260   0.6772   2.6085   1.6686
 28I  H16  H  HCH2  0   0.246  -2.9871  -1.0917   1.7547
 28I  H17  H  HCH2  0   0.272  -2.0494   0.3478   1.5075
 28I  H18  H  HCH2  0   0.231  -3.9596   0.9622  -0.2420
 28I  H19  H  HCH2  0   0.240  -4.1121   1.3292   1.4521
 28I  H20  H  HCH2  0   0.236  -6.2632  -2.0522  -0.0212
 28I  H21  H  HCH2  0   0.218  -4.9070  -2.4159   1.0062

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
 28I  N3   C4   single    1.338  0.020  1.338
 28I  O1   C6   double    1.221  0.020  1.221
 28I  N6   C7   double    1.272  0.020  1.272
 28I  C4   N1   aromatic  1.335  0.020  1.335
 28I  C4   C3   aromatic  1.414  0.020  1.414
 28I  C6   C3   single    1.477  0.020  1.477
 28I  C6   N5   single    1.364  0.020  1.364
 28I  N1   C1   aromatic  1.320  0.020  1.320
 28I  C3   N2   aromatic  1.330  0.020  1.330
 28I  C7   N5   single    1.393  0.020  1.393
 28I  C7   N7   single    1.375  0.020  1.375
 28I  C12  C11  single    1.526  0.020  1.526
 28I  C12  C13  single    1.528  0.020  1.528
 28I  C11  N4   single    1.457  0.020  1.457
 28I  C1   N4   single    1.367  0.020  1.367
 28I  C1   C2   aromatic  1.435  0.020  1.435
 28I  N2   C2   aromatic  1.309  0.020  1.309
 28I  C13  C14  single    1.530  0.020  1.530
 28I  N4   C16  single    1.464  0.020  1.464
 28I  C2   C5   single    1.465  0.020  1.465
 28I  C16  C15  single    1.526  0.020  1.526
 28I  C14  C15  single    1.529  0.020  1.529
 28I  C5   C10  aromatic  1.357  0.020  1.357
 28I  C5   C8   aromatic  1.434  0.020  1.434
 28I  C10  O2   aromatic  1.346  0.020  1.346
 28I  C8   C9   aromatic  1.351  0.020  1.351
 28I  O2   C9   aromatic  1.350  0.020  1.350
 28I  N6   H1   single    0.890  0.020  1.040
 28I  C9   H2   single    0.930  0.020  1.080
 28I  C10  H3   single    0.930  0.020  1.080
 28I  C11  H4   single    0.970  0.020  1.090
 28I  C11  H5   single    0.970  0.020  1.090
 28I  C12  H6   single    0.970  0.020  1.090
 28I  C12  H7   single    0.970  0.020  1.090
 28I  C14  H8   single    0.970  0.020  1.090
 28I  C14  H9   single    0.970  0.020  1.090
 28I  N3   H10  single    0.860  0.020  1.020
 28I  N3   H11  single    0.860  0.020  1.020
 28I  N5   H12  single    0.860  0.020  1.020
 28I  N7   H13  single    0.890  0.020  1.040
 28I  N7   H14  single    0.890  0.020  1.040
 28I  C8   H15  single    0.930  0.020  1.080
 28I  C16  H16  single    0.970  0.020  1.090
 28I  C16  H17  single    0.970  0.020  1.090
 28I  C15  H18  single    0.970  0.020  1.090
 28I  C15  H19  single    0.970  0.020  1.090
 28I  C13  H20  single    0.970  0.020  1.090
 28I  C13  H21  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
 28I  N4   C1   N1   117.97  3.000
 28I  N4   C1   C2   122.54  3.000
 28I  N1   C1   C2   119.48  3.000
 28I  C5   C2   N2   116.23  3.000
 28I  C5   C2   C1   125.32  3.000
 28I  N2   C2   C1   118.34  3.000
 28I  H1   N6   C7   109.88  3.000
 28I  N7   C7   N5   110.74  3.000
 28I  N7   C7   N6   127.13  3.000
 28I  N5   C7   N6   122.02  3.000
 28I  H2   C9   O2   116.79  3.000
 28I  H2   C9   C8   132.92  3.000
 28I  O2   C9   C8   110.28  3.000
 28I  H3   C10  O2   117.01  3.000
 28I  H3   C10  C5   132.50  3.000
 28I  O2   C10  C5   110.49  3.000
 28I  H5   C11  H4   106.64  3.000
 28I  H5   C11  N4   107.72  3.000
 28I  H4   C11  N4   110.50  3.000
 28I  H5   C11  C12  108.38  3.000
 28I  H4   C11  C12  108.54  3.000
 28I  N4   C11  C12  114.74  3.000
 28I  H7   C12  H6   105.89  3.000
 28I  H7   C12  C13  108.34  3.000
 28I  H6   C12  C13  111.15  3.000
 28I  H7   C12  C11  105.20  3.000
 28I  H6   C12  C11  110.22  3.000
 28I  C13  C12  C11  115.41  3.000
 28I  H9   C14  H8   105.89  3.000
 28I  H9   C14  C13  109.51  3.000
 28I  H8   C14  C13  108.63  3.000
 28I  H9   C14  C15  108.21  3.000
 28I  H8   C14  C15  109.56  3.000
 28I  C13  C14  C15  114.67  3.000
 28I  H11  N3   H10  119.52  3.000
 28I  H11  N3   C4   120.12  3.000
 28I  H10  N3   C4   118.86  3.000
 28I  N1   C4   C3   119.22  3.000
 28I  C3   C4   N3   124.06  3.000
 28I  N1   C4   N3   116.72  3.000
 28I  C3   C6   N5   112.85  3.000
 28I  N5   C6   O1   124.70  3.000
 28I  C3   C6   O1   122.44  3.000
 28I  H12  N5   C6   113.81  3.000
 28I  H12  N5   C7   117.40  3.000
 28I  C6   N5   C7   128.75  3.000
 28I  H14  N7   H13  112.36  3.000
 28I  H14  N7   C7   117.32  3.000
 28I  H13  N7   C7   115.68  3.000
 28I  N2   C3   C6   117.64  3.000
 28I  N2   C3   C4   118.82  3.000
 28I  C6   C3   C4   123.46  3.000
 28I  C4   N1   C1   120.94  3.000
 28I  C3   N2   C2   122.37  3.000
 28I  C8   C5   C10  105.53  3.000
 28I  C8   C5   C2   126.15  3.000
 28I  C10  C5   C2   128.10  3.000
 28I  H15  C8   C5   126.96  3.000
 28I  H15  C8   C9   126.84  3.000
 28I  C5   C8   C9   106.19  3.000
 28I  C10  O2   C9   107.50  3.000
 28I  C16  N4   C11  115.43  3.000
 28I  C16  N4   C1   118.67  3.000
 28I  C11  N4   C1   117.07  3.000
 28I  H17  C16  H16  105.25  3.000
 28I  H17  C16  C15  109.65  3.000
 28I  H16  C16  C15  110.34  3.000
 28I  H17  C16  N4   108.98  3.000
 28I  H16  C16  N4   108.26  3.000
 28I  C15  C16  N4   113.99  3.000
 28I  H19  C15  H18  105.72  3.000
 28I  H19  C15  C16  108.56  3.000
 28I  H18  C15  C16  108.55  3.000
 28I  H19  C15  C14  108.80  3.000
 28I  H18  C15  C14  109.93  3.000
 28I  C16  C15  C14  114.88  3.000
 28I  H21  C13  H20  105.42  3.000
 28I  H21  C13  C14  109.91  3.000
 28I  H20  C13  C14  108.40  3.000
 28I  H21  C13  C12  108.37  3.000
 28I  H20  C13  C12  109.21  3.000
 28I  C14  C13  C12  115.10  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
 28I  CONST_01  C3   C4   N1  C1     0.00   0.0  0
 28I  CONST_02  C3   N2   C2  C1     0.00   0.0  0
 28I  CONST_05  C4   N1   C1  C2     0.00   0.0  0
 28I  CONST_06  C4   C3   N2  C2     0.00   0.0  0
 28I  CONST_07  O2   C10  C5  C2   180.00   0.0  0
 28I  CONST_08  C9   C8   C5  C2   180.00   0.0  0
 28I  CONST_09  C10  C5   C8  C9     0.00   0.0  0
 28I  CONST_10  C5   C10  O2  C9     0.00   0.0  0
 28I  CONST_12  C8   C9   O2  C10    0.00   0.0  0
 28I  CONST_13  C5   C2   N2  C3   180.00   0.0  0
 28I  CONST_14  N2   C3   C4  N1     0.00   0.0  0
 28I  CONST_15  N2   C2   C1  N1     0.00   0.0  0
 28I  CONST_16  C5   C2   C1  N1   180.00   0.0  0
 28I  CONST_18  O2   C9   C8  C5     0.00   0.0  0
 28I  CONST_19  O2   C10  C5  C8     0.00   0.0  0
 28I  CONST_20  N4   C1   N1  C4   180.00   0.0  0
 28I  CONST_21  N4   C1   C2  N2   180.00   0.0  0
 28I  CONST_22  N4   C1   C2  C5     0.00   0.0  0
 28I  CONST_23  N3   C4   N1  C1   180.00   0.0  0
 28I  CONST_24  C6   C3   N2  C2   180.00   0.0  0
 28I  CONST_25  N2   C3   C4  N3   180.00   0.0  0
 28I  CONST_26  N1   C4   C3  C6   180.00   0.0  0
 28I  CONST_27  H3   C10  C5  C2     0.00   0.0  0
 28I  CONST_28  H15  C8   C5  C2     0.00   0.0  0
 28I  CONST_29  H2   C9   O2  C10  180.00   0.0  0
 28I  CONST_30  H10  N3   C4  C3   180.00   0.0  0
 28I  CONST_31  H11  N3   C4  C3     0.00   0.0  0
 28I  CONST_32  C3   C6   N5  C7   180.00   0.0  0
 28I  CONST_33  H12  N5   C6  C3     0.00   0.0  0
 28I  CONST_34  O1   C6   N5  C7     0.00   0.0  0
 28I  CONST_36  N7   C7   N5  C6   180.00   0.0  0
 28I  CONST_37  H13  N7   C7  N6     0.00   0.0  0
 28I  CONST_39  H1   N6   C7  N5   180.00   0.0  0
 28I  Var_01    O1   C6   C3  C4    -2.53  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
 28I  plan-1  C2   0.020
 28I  plan-1  C9   0.020
 28I  plan-1  C10  0.020
 28I  plan-1  C5   0.020
 28I  plan-1  C8   0.020
 28I  plan-1  O2   0.020
 28I  plan-1  H2   0.020
 28I  plan-1  H3   0.020
 28I  plan-1  H15  0.020
 28I  plan-2  C1   0.020
 28I  plan-2  C2   0.020
 28I  plan-2  N3   0.020
 28I  plan-2  C4   0.020
 28I  plan-2  C6   0.020
 28I  plan-2  C3   0.020
 28I  plan-2  N1   0.020
 28I  plan-2  N2   0.020
 28I  plan-2  C5   0.020
 28I  plan-2  N4   0.020
 28I  plan-3  N6   0.020
 28I  plan-3  C7   0.020
 28I  plan-3  O1   0.020
 28I  plan-3  C6   0.020
 28I  plan-3  N5   0.020
 28I  plan-3  N7   0.020
 28I  plan-3  C3   0.020
 28I  plan-3  H1   0.020
 28I  plan-3  H12  0.020
 28I  plan-3  H13  0.020
 28I  plan-3  H14  0.020
 28I  plan-4  N3   0.020
 28I  plan-4  C4   0.020
 28I  plan-4  H10  0.020
 28I  plan-4  H11  0.020

