NVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | C8 | doub | 1.31Å | 1.30Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.37Å | 1.40Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C10 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.40Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N5 | N4 | 107.7° | 109.7° |
| N5 | C9 | N3 | 108.0° | 107.3° |
| N5 | C9 | H14 | 126.0° | 126.3° |
| N5 | N4 | C8 | 107.5° | 109.7° |
| C9 | N3 | C8 | 108.6° | 106.1° |
| C9 | N3 | N2 | 126.0° | 127.0° |
| N3 | C9 | H14 | 126.0° | 126.4° |
| N4 | C8 | N3 | 108.1° | 107.3° |
| N4 | C8 | H5 | 125.9° | 126.4° |
| C8 | N3 | N2 | 125.3° | 127.0° |
| N3 | C8 | H5 | 125.9° | 126.3° |
| N3 | N2 | C7 | 121.4° | 111.0° |
| N3 | N2 | H15 | 106.4° | 111.0° |
| N2 | C7 | C6 | 117.0° | 109.5° |
| N2 | C7 | H3 | 107.6° | 109.5° |
| N2 | C7 | H4 | 107.6° | 109.5° |
| C7 | N2 | H15 | 106.4° | 111.0° |
| C7 | C6 | C10 | 121.6° | 119.9° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C6 | C7 | H3 | 107.5° | 109.4° |
| C6 | C7 | H4 | 107.5° | 109.4° |
| C6 | C10 | C11 | 122.4° | 120.1° |
| C10 | C6 | C5 | 117.9° | 120.2° |
| C6 | C10 | H6 | 118.8° | 120.0° |
| C10 | C11 | C3 | 121.6° | 119.9° |
| C11 | C10 | H6 | 118.8° | 119.9° |
| C10 | C11 | H10 | 119.2° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C6 | C5 | H2 | 119.5° | 119.9° |
| C11 | C3 | C4 | 116.2° | 119.8° |
| C11 | C3 | N1 | 117.7° | 120.1° |
| C3 | C11 | H10 | 119.2° | 120.1° |
| C5 | C4 | C3 | 121.0° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C4 | C3 | N1 | 126.1° | 120.1° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C3 | N1 | C1 | 120.1° | 120.0° |
| C3 | N1 | C2 | 123.1° | 120.0° |
| C1 | N1 | C2 | 116.3° | 120.0° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C2 | H11 | 109.5° | 109.4° |
| N1 | C2 | H12 | 109.5° | 109.5° |
| N1 | C2 | H13 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.4° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.4° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C9 | N3 | H14 | 180.0° | 179.9° |
| C9 | N5 | N4 | C8 | 0.4° | 0.4° |
| N5 | C9 | N3 | C8 | 0.4° | 0.1° |
| N5 | C9 | N3 | N2 | 179.1° | 179.7° |
| N4 | N5 | C9 | N3 | 0.5° | 0.3° |
| N5 | N4 | C8 | N3 | 0.2° | 0.3° |
| N5 | N4 | C8 | H5 | 179.8° | 179.6° |
| N4 | N5 | C9 | H14 | 179.5° | 179.8° |
| C9 | N3 | C8 | N4 | 0.1° | 0.2° |
| C9 | N3 | C8 | N2 | 178.7° | 179.8° |
| C9 | N3 | N2 | C7 | 168.3° | 0.3° |
| C9 | N3 | C8 | H5 | 179.9° | 179.8° |
| C9 | N3 | N2 | H15 | 70.1° | 123.7° |
| N4 | C8 | N3 | H5 | 180.0° | 180.0° |
| N4 | C8 | N3 | N2 | 178.9° | 180.0° |
| C8 | N3 | N2 | C7 | 13.2° | 180.0° |
| C8 | N3 | C9 | H14 | 179.6° | 180.0° |
| C8 | N3 | N2 | H15 | 108.4° | 56.0° |
| N3 | N2 | C7 | H15 | 121.6° | 124.0° |
| N3 | N2 | C7 | C6 | 60.2° | 180.0° |
| N3 | N2 | C7 | H3 | 60.9° | 60.0° |
| N3 | N2 | C7 | H4 | 178.7° | 60.0° |
| N2 | N3 | C8 | H5 | 1.1° | 0.0° |
| N2 | N3 | C9 | H14 | 0.8° | 0.2° |
| N2 | C7 | C6 | H3 | 121.1° | 120.0° |
| N2 | C7 | C6 | H4 | 121.1° | 120.1° |
| N2 | C7 | C6 | C10 | 10.3° | 90.0° |
| N2 | C7 | C6 | C5 | 170.3° | 90.0° |
| N2 | C7 | H3 | H4 | 116.6° | 120.1° |
| C7 | C6 | C10 | C5 | 179.5° | 180.0° |
| C7 | C6 | C10 | C11 | 179.3° | 180.0° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C5 | H2 | 1.0° | 0.0° |
| C6 | C7 | H3 | H4 | 116.5° | 119.9° |
| C7 | C6 | C10 | H6 | 0.8° | 0.0° |
| C6 | C7 | N2 | H15 | 178.2° | 56.0° |
| C6 | C10 | C11 | H6 | 180.0° | 180.0° |
| C6 | C10 | C11 | C3 | 0.7° | 0.2° |
| C10 | C6 | C5 | C4 | 1.5° | 0.0° |
| C10 | C6 | C5 | H2 | 178.5° | 180.0° |
| C10 | C6 | C7 | H3 | 131.4° | 30.1° |
| C10 | C6 | C7 | H4 | 110.8° | 150.0° |
| C6 | C10 | C11 | H10 | 179.3° | 180.0° |
| C11 | C10 | C6 | C5 | 1.3° | 0.0° |
| C10 | C11 | C3 | H10 | 180.0° | 179.8° |
| C10 | C11 | C3 | C4 | 0.2° | 0.4° |
| C10 | C11 | C3 | N1 | 177.6° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.2° |
| C6 | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | C6 | C7 | H3 | 49.1° | 149.9° |
| C5 | C6 | C7 | H4 | 68.7° | 30.0° |
| C5 | C6 | C10 | H6 | 178.7° | 180.0° |
| C11 | C3 | C4 | C5 | 0.4° | 0.4° |
| C11 | C3 | C4 | N1 | 177.1° | 179.6° |
| C11 | C3 | N1 | C1 | 88.4° | 179.8° |
| C11 | C3 | N1 | C2 | 82.7° | 0.1° |
| C11 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C11 | C10 | H6 | 179.3° | 179.8° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | N1 | 177.6° | 180.0° |
| C4 | C3 | N1 | C1 | 88.7° | 0.2° |
| C4 | C3 | N1 | C2 | 100.2° | 179.5° |
| C3 | C4 | C5 | H2 | 178.9° | 179.8° |
| C4 | C3 | C11 | H10 | 179.8° | 179.7° |
| C3 | N1 | C1 | C2 | 171.7° | 179.7° |
| N1 | C3 | C4 | H1 | 2.4° | 0.2° |
| C3 | N1 | C1 | H7 | 180.0° | 90.3° |
| C3 | N1 | C1 | H8 | 60.0° | 29.7° |
| C3 | N1 | C1 | H9 | 60.0° | 149.7° |
| N1 | C3 | C11 | H10 | 2.4° | 0.2° |
| C3 | N1 | C2 | H11 | 180.0° | 179.7° |
| C3 | N1 | C2 | H12 | 60.0° | 59.7° |
| C3 | N1 | C2 | H13 | 60.0° | 60.3° |
| N1 | C1 | H7 | H8 | 120.0° | 120.1° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | N1 | C2 | H11 | 8.6° | 0.0° |
| C1 | N1 | C2 | H12 | 128.6° | 120.0° |
| C1 | N1 | C2 | H13 | 111.4° | 120.0° |
| C2 | N1 | C1 | H7 | 8.4° | 90.0° |
| C2 | N1 | C1 | H8 | 111.7° | 150.0° |
| C2 | N1 | C1 | H9 | 128.4° | 30.0° |
| N1 | C2 | H11 | H12 | 120.0° | 120.0° |
| N1 | C2 | H11 | H13 | 120.0° | 120.0° |
| N1 | C2 | H12 | H13 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 1.2° | 0.1° |
| H3 | C7 | N2 | H15 | 60.7° | 64.0° |
| H4 | C7 | N2 | H15 | 57.1° | 176.0° |
| H6 | C10 | C11 | H10 | 0.7° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
