# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:46:32 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
#
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
 AMR  AMR  3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide  ligand  23  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AMR
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
 AMR  N1    N   N     0  -0.362   0.5575  -0.0214  -0.4762
 AMR  C1    C   CR6   0  -0.037  -0.6191  -0.0042   0.1559
 AMR  C3    C   C     0   0.583  -0.6046  -0.0065   1.6222
 AMR  N5    N   NH1   0  -0.725   0.6442  -0.0224   2.1699
 AMR  C6    C   C     0   0.567   1.0293  -0.0177   3.5157
 AMR  N7    N   NH2   0  -0.820   0.0504  -0.2361   4.4271
 AMR  N6    N   N     0  -0.704   2.2474   0.1275   3.8733
 AMR  O1    O   O     0  -0.495  -1.6385   0.0110   2.2853
 AMR  C2    C   CR6   0   0.484  -1.8093   0.0189  -0.6183
 AMR  N4    N   NH2   0  -0.831  -3.0332   0.0304  -0.0896
 AMR  N3    N   N     0  -0.468  -1.7374   0.0284  -1.9538
 AMR  C4    C   CR6   0   0.509  -0.5629   0.0115  -2.5555
 AMR  N2    N   NH2   0  -0.816  -0.5173   0.0116  -3.8864
 AMR  C5    C   CR6   0   0.035   0.6221  -0.0173  -1.7576
 AMR  CL1   CL  CL    0  -0.103   2.1788  -0.0429  -2.5230
 AMR  HN5   H   HNH1  0   0.421   1.4030   0.0035   1.5022
 AMR  HN71  H   HNH2  0   0.388   0.2963  -0.0388   5.3818
 AMR  HN72  H   HNH2  0   0.408  -0.9081  -0.0812   4.1638
 AMR  HN6   H   H     0   0.327   2.8628   0.2448   3.0782
 AMR  HN41  H   HNH2  0   0.400  -3.8326   0.0644  -0.6984
 AMR  HN42  H   HNH2  0   0.418  -3.1612   0.0388   0.9077
 AMR  HN21  H   HNH2  0   0.411  -1.3725   0.0964  -4.4094
 AMR  HN22  H   HNH2  0   0.411   0.3491   0.0797  -4.3907

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
 AMR  N1  C1    aromatic  1.336  0.020  1.336
 AMR  N1  C5    aromatic  1.283  0.020  1.283
 AMR  C1  C3    single    1.466  0.020  1.466
 AMR  C1  C2    aromatic  1.420  0.020  1.420
 AMR  C3  N5    single    1.364  0.020  1.364
 AMR  C3  O1    double    1.228  0.020  1.228
 AMR  N5  C6    single    1.400  0.020  1.400
 AMR  N5  HN5   single    0.860  0.020  1.020
 AMR  C6  N7    single    1.355  0.020  1.355
 AMR  C6  N6    double    1.278  0.020  1.278
 AMR  N7  HN71  single    0.890  0.020  1.040
 AMR  N7  HN72  single    0.890  0.020  1.040
 AMR  N6  HN6   single    0.890  0.020  1.040
 AMR  C2  N4    single    1.333  0.020  1.333
 AMR  C2  N3    aromatic  1.337  0.020  1.337
 AMR  N4  HN41  single    0.860  0.020  1.020
 AMR  N4  HN42  single    0.860  0.020  1.020
 AMR  N3  C4    aromatic  1.320  0.020  1.320
 AMR  C4  N2    single    1.332  0.020  1.332
 AMR  C4  C5    aromatic  1.429  0.020  1.429
 AMR  N2  HN21  single    0.860  0.020  1.020
 AMR  N2  HN22  single    0.860  0.020  1.020
 AMR  C5  CL1   single    1.735  0.020  1.735

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
 AMR  C5    N1  C1    121.13  3.000
 AMR  C2    C1  C3    123.61  3.000
 AMR  C2    C1  N1    118.72  3.000
 AMR  C3    C1  N1    117.67  3.000
 AMR  O1    C3  N5    123.65  3.000
 AMR  O1    C3  C1    122.10  3.000
 AMR  N5    C3  C1    114.25  3.000
 AMR  HN5   N5  C6    115.37  3.000
 AMR  HN5   N5  C3    114.94  3.000
 AMR  C6    N5  C3    129.64  3.000
 AMR  N6    C6  N7    121.25  3.000
 AMR  N6    C6  N5    122.12  3.000
 AMR  N7    C6  N5    116.57  3.000
 AMR  HN72  N7  HN71  116.83  3.000
 AMR  HN72  N7  C6    119.17  3.000
 AMR  HN71  N7  C6    115.49  3.000
 AMR  HN6   N6  C6    111.90  3.000
 AMR  N3    C2  N4    116.44  3.000
 AMR  N3    C2  C1    119.97  3.000
 AMR  N4    C2  C1    123.59  3.000
 AMR  HN42  N4  HN41  119.94  3.000
 AMR  HN42  N4  C2    120.68  3.000
 AMR  HN41  N4  C2    119.34  3.000
 AMR  C4    N3  C2    120.20  3.000
 AMR  C5    C4  N2    121.98  3.000
 AMR  C5    C4  N3    118.93  3.000
 AMR  N2    C4  N3    119.09  3.000
 AMR  HN22  N2  HN21  117.80  3.000
 AMR  HN22  N2  C4    122.08  3.000
 AMR  HN21  N2  C4    119.37  3.000
 AMR  CL1   C5  C4    119.87  3.000
 AMR  CL1   C5  N1    119.06  3.000
 AMR  C4    C5  N1    121.06  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
 AMR  CONST_01  N3    C2  C1  N1    0.00   0.0  0
 AMR  CONST_02  N3    C4  C5  N1    0.00   0.0  0
 AMR  CONST_03  C4    C5  N1  C1    0.00   0.0  0
 AMR  CONST_04  C4    N3  C2  C1    0.00   0.0  0
 AMR  CONST_05  C5    N1  C1  C2    0.00   0.0  0
 AMR  CONST_06  C5    C4  N3  C2    0.00   0.0  0
 AMR  CONST_07  N4    C2  C1  N1  180.00   0.0  0
 AMR  CONST_08  N2    C4  C5  N1  180.00   0.0  0
 AMR  CONST_09  CL1   C5  N1  C1  180.00   0.0  0
 AMR  CONST_10  C5    N1  C1  C3  180.00   0.0  0
 AMR  CONST_11  N3    C2  C1  C3  180.00   0.0  0
 AMR  CONST_12  N2    C4  N3  C2  180.00   0.0  0
 AMR  CONST_13  C4    N3  C2  N4  180.00   0.0  0
 AMR  CONST_14  CL1   C5  C4  N3  180.00   0.0  0
 AMR  CONST_15  HN41  N4  C2  C1  180.00   0.0  0
 AMR  CONST_16  HN42  N4  C2  C1    0.00   0.0  0
 AMR  CONST_17  HN21  N2  C4  N3    0.00   0.0  0
 AMR  CONST_18  HN22  N2  C4  N3  180.00   0.0  0
 AMR  CONST_19  C6    N5  C3  C1  180.00   0.0  0
 AMR  CONST_20  HN5   N5  C3  C1    0.00   0.0  0
 AMR  CONST_21  O1    C3  N5  C6    0.00   0.0  0
 AMR  CONST_22  N7    C6  N5  C3    0.00   0.0  0
 AMR  CONST_23  N6    C6  N5  C3  180.00   0.0  0
 AMR  CONST_24  HN71  N7  C6  N5  180.00   0.0  0
 AMR  CONST_26  HN6   N6  C6  N5    0.00   0.0  0
 AMR  Var_01    N5    C3  C1  N1    0.18  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
 AMR  plan-1  N1    0.020
 AMR  plan-1  C1    0.020
 AMR  plan-1  C3    0.020
 AMR  plan-1  C2    0.020
 AMR  plan-1  N4    0.020
 AMR  plan-1  N3    0.020
 AMR  plan-1  C4    0.020
 AMR  plan-1  N2    0.020
 AMR  plan-1  C5    0.020
 AMR  plan-1  CL1   0.020
 AMR  plan-2  C1    0.020
 AMR  plan-2  C3    0.020
 AMR  plan-2  N5    0.020
 AMR  plan-2  C6    0.020
 AMR  plan-2  N7    0.020
 AMR  plan-2  N6    0.020
 AMR  plan-2  O1    0.020
 AMR  plan-2  HN5   0.020
 AMR  plan-2  HN71  0.020
 AMR  plan-2  HN72  0.020
 AMR  plan-2  HN6   0.020
 AMR  plan-3  C2    0.020
 AMR  plan-3  N4    0.020
 AMR  plan-3  HN41  0.020
 AMR  plan-3  HN42  0.020
 AMR  plan-4  C4    0.020
 AMR  plan-4  N2    0.020
 AMR  plan-4  HN21  0.020
 AMR  plan-4  HN22  0.020

