IEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CAL | sing | 1.35Å | 1.35Å | |
| C6 | N5 | doub | 1.32Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4A | sing | 1.33Å | 1.35Å | Aromatic |
| O4 | C4 | doub | 1.22Å | 1.23Å | |
| CAL | C7 | sing | 1.48Å | 1.40Å | |
| CAL | OAQ | doub | 1.21Å | 1.23Å | |
| C7 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C4A | C4 | sing | 1.48Å | 1.40Å | |
| C4A | C8A | doub | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.40Å | |
| N8 | C8A | sing | 1.33Å | 1.35Å | Aromatic |
| C8A | N1 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.36Å | 1.40Å | |
| N1 | C2 | doub | 1.31Å | 1.35Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N | CA | sing | 1.47Å | 23.42Å | |
| CA | CB | sing | 1.53Å | 0.00Å | |
| CA | C | sing | 1.51Å | 0.00Å | |
| C | OXT | sing | 1.34Å | 0.00Å | |
| C | O | doub | 1.21Å | 0.00Å | |
| CB | CG | sing | 1.51Å | 0.00Å | |
| CG | CD1 | sing | 1.38Å | 0.00Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 0.00Å | Aromatic |
| CE1 | CZ | sing | 1.38Å | 0.00Å | Aromatic |
| CZ | CE2 | doub | 1.38Å | 0.00Å | Aromatic |
| CE2 | CD2 | sing | 1.38Å | 0.00Å | Aromatic |
| CD2 | CG | doub | 1.38Å | 0.00Å | Aromatic |
| CA | H3 | sing | 1.09Å | 0.00Å | |
| CB | H7 | sing | 1.09Å | 0.00Å | |
| CB | H8 | sing | 1.09Å | 0.00Å | |
| OXT | H9 | sing | 0.97Å | 0.00Å | |
| CD1 | H10 | sing | 1.08Å | 0.00Å | |
| CE1 | H11 | sing | 1.08Å | 0.00Å | |
| CZ | H12 | sing | 1.08Å | 0.00Å | |
| CE2 | H13 | sing | 1.08Å | 0.00Å | |
| CD2 | H14 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CAL | C7 | 116.7° | 120.0° |
| N | CAL | OAQ | 122.2° | 120.0° |
| CAL | N | H2 | 136.8° | 120.0° |
| CAL | N | CA | 86.3° | 120.0° |
| N5 | C6 | C7 | 120.1° | 120.4° |
| C6 | N5 | C4A | 120.1° | 119.7° |
| N5 | C6 | H1 | 120.0° | 119.8° |
| C6 | C7 | CAL | 121.6° | 119.8° |
| C6 | C7 | N8 | 118.2° | 120.5° |
| C7 | C6 | H1 | 119.9° | 119.8° |
| N5 | C4A | C4 | 121.8° | 121.6° |
| N5 | C4A | C8A | 118.9° | 120.3° |
| O4 | C4 | C4A | 122.2° | 121.3° |
| O4 | C4 | N3 | 118.6° | 121.3° |
| C7 | CAL | OAQ | 121.0° | 120.0° |
| CAL | C7 | N8 | 120.1° | 119.7° |
| C7 | N8 | C8A | 121.8° | 119.6° |
| C4 | C4A | C8A | 119.3° | 118.0° |
| C4A | C4 | N3 | 119.1° | 117.4° |
| C4A | C8A | N8 | 120.9° | 119.4° |
| C4A | C8A | N1 | 120.1° | 119.1° |
| C4 | N3 | C2 | 119.2° | 120.5° |
| C4 | N3 | H6 | 120.4° | 119.7° |
| N8 | C8A | N1 | 119.0° | 121.5° |
| C8A | N1 | C2 | 122.2° | 121.8° |
| N3 | C2 | N1 | 120.2° | 123.1° |
| N3 | C2 | N2 | 119.6° | 118.4° |
| C2 | N3 | H6 | 120.4° | 119.8° |
| N1 | C2 | N2 | 120.2° | 118.5° |
| C2 | N2 | H4 | 120.0° | 119.9° |
| C2 | N2 | H5 | 120.0° | 120.0° |
| H2 | N | CA | 136.8° | 120.0° |
| H4 | N2 | H5 | 120.0° | 120.0° |
| N | CA | CB | 90.0° | 109.5° |
| N | CA | C | 90.0° | 109.5° |
| N | CA | H3 | 90.0° | 109.5° |
| CB | CA | C | 90.0° | 109.5° |
| CA | CB | CG | 90.0° | 109.5° |
| CB | CA | H3 | 90.0° | 109.4° |
| CA | CB | H7 | 90.0° | 109.5° |
| CA | CB | H8 | 90.0° | 109.5° |
| CA | C | OXT | 90.0° | 120.0° |
| CA | C | O | 90.0° | 120.0° |
| C | CA | H3 | 90.0° | 109.5° |
| OXT | C | O | 90.0° | 120.0° |
| C | OXT | H9 | 90.0° | 117.0° |
| CB | CG | CD1 | 90.0° | 120.0° |
| CB | CG | CD2 | 90.0° | 120.0° |
| CG | CB | H7 | 90.0° | 109.5° |
| CG | CB | H8 | 90.0° | 109.5° |
| CG | CD1 | CE1 | 90.0° | 120.0° |
| CD1 | CG | CD2 | 90.0° | 119.9° |
| CG | CD1 | H10 | 90.0° | 120.0° |
| CD1 | CE1 | CZ | 90.0° | 120.0° |
| CE1 | CD1 | H10 | 90.0° | 120.0° |
| CD1 | CE1 | H11 | 90.0° | 120.0° |
| CE1 | CZ | CE2 | 90.0° | 120.1° |
| CZ | CE1 | H11 | 90.0° | 120.1° |
| CE1 | CZ | H12 | 90.0° | 119.9° |
| CZ | CE2 | CD2 | 90.0° | 120.0° |
| CE2 | CZ | H12 | 90.0° | 120.0° |
| CZ | CE2 | H13 | 90.0° | 120.0° |
| CE2 | CD2 | CG | 90.0° | 120.1° |
| CD2 | CE2 | H13 | 90.0° | 120.0° |
| CE2 | CD2 | H14 | 90.0° | 120.0° |
| CG | CD2 | H14 | 90.0° | 119.9° |
| H7 | CB | H8 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CAL | C7 | C6 | 5.9° | 179.9° |
| N | CAL | C7 | OAQ | 176.1° | 180.0° |
| N | CAL | C7 | N8 | 173.5° | 0.5° |
| CAL | N | H2 | CA | 180.0° | 179.9° |
| CAL | N | CA | CB | 90.0° | 155.0° |
| CAL | N | CA | C | 90.0° | 85.0° |
| CAL | N | CA | H3 | 90.0° | 35.0° |
| N5 | C6 | C7 | H1 | 180.0° | 179.9° |
| N5 | C6 | C7 | CAL | 179.3° | 180.0° |
| N5 | C6 | C7 | N8 | 0.1° | 0.5° |
| C6 | N5 | C4A | C4 | 179.3° | 180.0° |
| C6 | N5 | C4A | C8A | 0.9° | 0.2° |
| C7 | C6 | N5 | C4A | 0.3° | 0.0° |
| C6 | C7 | CAL | N8 | 179.4° | 179.5° |
| C6 | C7 | CAL | OAQ | 178.0° | 0.1° |
| C6 | C7 | N8 | C8A | 0.2° | 0.8° |
| N5 | C4A | C4 | O4 | 0.6° | 0.0° |
| N5 | C4A | C4 | C8A | 179.8° | 179.8° |
| N5 | C4A | C4 | N3 | 179.4° | 180.0° |
| N5 | C4A | C8A | N8 | 1.1° | 0.1° |
| N5 | C4A | C8A | N1 | 179.8° | 180.0° |
| C4A | N5 | C6 | H1 | 179.7° | 180.0° |
| O4 | C4 | C4A | N3 | 178.8° | 180.0° |
| O4 | C4 | C4A | C8A | 179.2° | 179.8° |
| O4 | C4 | N3 | C2 | 179.7° | 180.0° |
| O4 | C4 | N3 | H6 | 0.3° | 0.1° |
| CAL | C7 | N8 | C8A | 179.6° | 179.7° |
| CAL | C7 | C6 | H1 | 0.7° | 0.1° |
| C7 | CAL | N | H2 | 9.8° | 0.1° |
| C7 | CAL | N | CA | 170.3° | 180.0° |
| OAQ | CAL | C7 | N8 | 2.6° | 179.5° |
| OAQ | CAL | N | H2 | 166.3° | 179.9° |
| OAQ | CAL | N | CA | 13.7° | 0.0° |
| C7 | N8 | C8A | C4A | 0.8° | 0.6° |
| C7 | N8 | C8A | N1 | 179.8° | 179.5° |
| N8 | C7 | C6 | H1 | 179.9° | 179.4° |
| C4 | C4A | C8A | N8 | 179.1° | 179.7° |
| C4 | C4A | C8A | N1 | 0.0° | 0.2° |
| C4A | C4 | N3 | C2 | 0.8° | 0.0° |
| C4A | C4 | N3 | H6 | 179.2° | 180.0° |
| C8A | C4A | C4 | N3 | 0.3° | 0.2° |
| C4A | C8A | N8 | N1 | 179.1° | 179.9° |
| C4A | C8A | N1 | C2 | 0.1° | 0.0° |
| C4 | N3 | C2 | H6 | 180.0° | 179.9° |
| C4 | N3 | C2 | N1 | 1.0° | 0.3° |
| C4 | N3 | C2 | N2 | 179.8° | 180.0° |
| N8 | C8A | N1 | C2 | 178.9° | 179.9° |
| C8A | N1 | C2 | N3 | 0.6° | 0.3° |
| C8A | N1 | C2 | N2 | 179.9° | 180.0° |
| N3 | C2 | N1 | N2 | 179.3° | 179.7° |
| N3 | C2 | N2 | H4 | 179.3° | 179.8° |
| N3 | C2 | N2 | H5 | 0.7° | 0.3° |
| N1 | C2 | N2 | H4 | 0.0° | 0.0° |
| N1 | C2 | N2 | H5 | 180.0° | 180.0° |
| N1 | C2 | N3 | H6 | 179.1° | 179.8° |
| C2 | N2 | H4 | H5 | 180.0° | 179.9° |
| N2 | C2 | N3 | H6 | 0.2° | 0.0° |
| H2 | N | CA | CB | 90.0° | 25.0° |
| H2 | N | CA | C | 90.0° | 95.1° |
| H2 | N | CA | H3 | 90.0° | 144.9° |
| N | CA | CB | C | 90.0° | 120.0° |
| N | CA | CB | H3 | 90.0° | 120.0° |
| N | CA | C | H3 | 90.0° | 120.0° |
| N | CA | C | OXT | 90.0° | 180.0° |
| N | CA | C | O | 90.0° | 0.1° |
| N | CA | CB | CG | 90.0° | 65.0° |
| N | CA | CB | H7 | 90.0° | 55.0° |
| N | CA | CB | H8 | 90.0° | 175.0° |
| CB | CA | C | H3 | 90.0° | 120.0° |
| CB | CA | C | OXT | 90.0° | 60.0° |
| CB | CA | C | O | 90.0° | 120.0° |
| CA | CB | CG | H7 | 90.0° | 120.0° |
| CA | CB | CG | H8 | 90.0° | 120.0° |
| CA | CB | CG | CD1 | 90.0° | 90.0° |
| CA | CB | CG | CD2 | 90.0° | 90.3° |
| CA | CB | H7 | H8 | 90.0° | 120.0° |
| CA | C | OXT | O | 90.0° | 179.9° |
| C | CA | CB | CG | 90.0° | 175.0° |
| C | CA | CB | H7 | 90.0° | 65.0° |
| C | CA | CB | H8 | 90.0° | 55.0° |
| CA | C | OXT | H9 | 90.0° | 179.9° |
| OXT | C | CA | H3 | 90.0° | 60.0° |
| O | C | CA | H3 | 90.0° | 120.0° |
| O | C | OXT | H9 | 90.0° | 0.0° |
| CB | CG | CD1 | CD2 | 90.0° | 179.7° |
| CB | CG | CD1 | CE1 | 90.0° | 180.0° |
| CB | CG | CD2 | CE2 | 90.0° | 179.8° |
| CG | CB | CA | H3 | 90.0° | 55.0° |
| CG | CB | H7 | H8 | 90.0° | 120.0° |
| CB | CG | CD1 | H10 | 90.0° | 0.0° |
| CB | CG | CD2 | H14 | 90.0° | 0.2° |
| CG | CD1 | CE1 | H10 | 90.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 90.0° | 0.1° |
| CD1 | CG | CD2 | CE2 | 90.0° | 0.5° |
| CD1 | CG | CB | H7 | 90.0° | 30.0° |
| CD1 | CG | CB | H8 | 90.0° | 150.0° |
| CG | CD1 | CE1 | H11 | 90.0° | 180.0° |
| CD1 | CG | CD2 | H14 | 90.0° | 179.9° |
| CD1 | CE1 | CZ | H11 | 90.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 90.0° | 0.0° |
| CE1 | CD1 | CG | CD2 | 90.0° | 0.3° |
| CD1 | CE1 | CZ | H12 | 90.0° | 179.9° |
| CE1 | CZ | CE2 | H12 | 90.0° | 179.9° |
| CE1 | CZ | CE2 | CD2 | 90.0° | 0.3° |
| CZ | CE1 | CD1 | H10 | 90.0° | 180.0° |
| CE1 | CZ | CE2 | H13 | 90.0° | 180.0° |
| CZ | CE2 | CD2 | H13 | 90.0° | 179.8° |
| CZ | CE2 | CD2 | CG | 90.0° | 0.5° |
| CE2 | CZ | CE1 | H11 | 90.0° | 180.0° |
| CZ | CE2 | CD2 | H14 | 90.0° | 179.9° |
| CE2 | CD2 | CG | H14 | 90.0° | 179.6° |
| CD2 | CE2 | CZ | H12 | 90.0° | 179.9° |
| CD2 | CG | CB | H7 | 90.0° | 149.7° |
| CD2 | CG | CB | H8 | 90.0° | 29.7° |
| CD2 | CG | CD1 | H10 | 90.0° | 179.7° |
| CG | CD2 | CE2 | H13 | 90.0° | 179.7° |
| H3 | CA | CB | H7 | 90.0° | 175.0° |
| H3 | CA | CB | H8 | 90.0° | 65.0° |
| H10 | CD1 | CE1 | H11 | 90.0° | 0.0° |
| H11 | CE1 | CZ | H12 | 90.0° | 0.1° |
| H12 | CZ | CE2 | H13 | 90.0° | 0.1° |
| H13 | CE2 | CD2 | H14 | 90.0° | 0.2° |
