0NU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C8 | sing | 1.54Å | 1.51Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O | C13 | doub | 1.21Å | 1.23Å | |
| C | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.35Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.59Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | N5 | trip | 1.14Å | 1.15Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N2 | C7 | 104.4° | 109.6° |
| N2 | C5 | C6 | 130.8° | 134.2° |
| N2 | C5 | C4 | 111.0° | 106.9° |
| N2 | C7 | N3 | 113.4° | 109.9° |
| N2 | C7 | H5 | 123.3° | 125.0° |
| C5 | C6 | N1 | 123.0° | 121.1° |
| C6 | C5 | C4 | 118.2° | 118.9° |
| C5 | C6 | H4 | 118.5° | 119.5° |
| C6 | N1 | C2 | 117.6° | 122.4° |
| N1 | C6 | H4 | 118.5° | 119.5° |
| C5 | C4 | N3 | 103.7° | 106.2° |
| C5 | C4 | C3 | 120.9° | 118.3° |
| C7 | N3 | C4 | 107.5° | 107.4° |
| C7 | N3 | C8 | 130.5° | 126.3° |
| N3 | C7 | H5 | 123.3° | 125.1° |
| N1 | C2 | C3 | 125.5° | 120.2° |
| N1 | C2 | N | 126.6° | 132.8° |
| N3 | C4 | C3 | 135.3° | 135.5° |
| C4 | N3 | C8 | 121.9° | 126.3° |
| C4 | C3 | C2 | 114.7° | 119.2° |
| C4 | C3 | C | 139.6° | 134.6° |
| N3 | C8 | C12 | 109.7° | 109.5° |
| N3 | C8 | C9 | 111.2° | 109.4° |
| N3 | C8 | H1 | 107.6° | 109.5° |
| C3 | C2 | N | 107.9° | 107.0° |
| C2 | C3 | C | 105.6° | 106.3° |
| C2 | N | C1 | 109.2° | 110.0° |
| C2 | N | H | 125.4° | 124.9° |
| C3 | C | C1 | 107.4° | 106.9° |
| C3 | C | H2 | 126.3° | 126.5° |
| C8 | C12 | N4 | 107.1° | 108.6° |
| C12 | C8 | C9 | 114.2° | 109.3° |
| C8 | C12 | H13 | 110.1° | 109.6° |
| C8 | C12 | H12 | 110.1° | 109.6° |
| C12 | C8 | H1 | 107.0° | 109.5° |
| C12 | N4 | C13 | 125.3° | 120.7° |
| C12 | N4 | C11 | 113.2° | 118.7° |
| N4 | C12 | H13 | 110.1° | 109.9° |
| N4 | C12 | H12 | 110.1° | 109.5° |
| N | C1 | C | 109.9° | 109.8° |
| C1 | N | H | 125.4° | 125.1° |
| N | C1 | H3 | 125.0° | 125.1° |
| C8 | C9 | C10 | 111.1° | 109.5° |
| C8 | C9 | H6 | 109.1° | 109.5° |
| C8 | C9 | H7 | 109.0° | 109.5° |
| C9 | C8 | H1 | 106.8° | 109.8° |
| O | C13 | N4 | 121.6° | 120.0° |
| O | C13 | C14 | 119.8° | 119.9° |
| C1 | C | H2 | 126.3° | 126.6° |
| C | C1 | H3 | 125.1° | 125.1° |
| C13 | N4 | C11 | 121.5° | 120.6° |
| N4 | C13 | C14 | 118.5° | 120.0° |
| N4 | C11 | C10 | 110.1° | 108.7° |
| N4 | C11 | H11 | 109.3° | 109.6° |
| N4 | C11 | H10 | 109.3° | 109.6° |
| C9 | C10 | C11 | 110.2° | 109.3° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C9 | C10 | H9 | 109.3° | 109.5° |
| C10 | C9 | H6 | 109.0° | 109.4° |
| C10 | C9 | H7 | 109.1° | 109.4° |
| C13 | C14 | C15 | 109.7° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.4° |
| C13 | C14 | H15 | 109.4° | 109.5° |
| C10 | C11 | H11 | 109.3° | 109.6° |
| C10 | C11 | H10 | 109.3° | 109.6° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C11 | C10 | H9 | 109.3° | 109.5° |
| C14 | C15 | N5 | 172.3° | 179.9° |
| C15 | C14 | H14 | 109.4° | 109.4° |
| C15 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H11 | C11 | H10 | 109.5° | 109.7° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H13 | C12 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | C6 | C4 | 177.5° | 179.9° |
| N2 | C5 | C6 | N1 | 177.0° | 180.0° |
| C5 | N2 | C7 | N3 | 0.3° | 0.2° |
| N2 | C5 | C4 | N3 | 1.1° | 0.2° |
| N2 | C5 | C4 | C3 | 178.7° | 179.8° |
| C5 | N2 | C7 | H5 | 179.7° | 179.8° |
| N2 | C5 | C6 | H4 | 3.0° | 0.0° |
| C7 | N2 | C5 | C6 | 177.2° | 179.9° |
| C7 | N2 | C5 | C4 | 0.5° | 0.0° |
| N2 | C7 | N3 | H5 | 180.0° | 180.0° |
| N2 | C7 | N3 | C4 | 1.0° | 0.3° |
| N2 | C7 | N3 | C8 | 175.3° | 180.0° |
| C5 | C6 | N1 | H4 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.8° | 0.4° |
| C6 | C5 | C4 | N3 | 176.9° | 179.8° |
| C6 | C5 | C4 | C3 | 0.7° | 0.2° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | N1 | C2 | C3 | 0.2° | 0.6° |
| C6 | N1 | C2 | N | 179.5° | 180.0° |
| C5 | C4 | N3 | C7 | 1.2° | 0.3° |
| C5 | C4 | N3 | C3 | 177.1° | 180.0° |
| C5 | C4 | N3 | C8 | 175.5° | 179.9° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | C3 | C | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C7 | N3 | C4 | C8 | 176.7° | 179.6° |
| C7 | N3 | C4 | C3 | 178.3° | 179.7° |
| C7 | N3 | C8 | C12 | 30.4° | 60.4° |
| C7 | N3 | C8 | C9 | 96.9° | 59.3° |
| C7 | N3 | C8 | H1 | 146.5° | 179.6° |
| N1 | C2 | C3 | C4 | 1.4° | 0.4° |
| N1 | C2 | C3 | N | 179.4° | 179.5° |
| N1 | C2 | C3 | C | 179.4° | 179.6° |
| N1 | C2 | N | C1 | 178.8° | 179.6° |
| C2 | N1 | C6 | H4 | 179.2° | 179.6° |
| N1 | C2 | N | H | 1.2° | 0.1° |
| N3 | C4 | C3 | C2 | 175.2° | 180.0° |
| N3 | C4 | C3 | C | 3.6° | 0.0° |
| C4 | N3 | C8 | C12 | 153.8° | 120.0° |
| C4 | N3 | C8 | C9 | 78.9° | 120.3° |
| C4 | N3 | C8 | H1 | 37.7° | 0.0° |
| C4 | N3 | C7 | H5 | 179.0° | 179.7° |
| C3 | C4 | N3 | C8 | 1.7° | 0.1° |
| C4 | C3 | C2 | C | 179.2° | 180.0° |
| C4 | C3 | C2 | N | 179.2° | 179.9° |
| C4 | C3 | C | C1 | 179.5° | 179.9° |
| C4 | C3 | C | H2 | 0.5° | 0.0° |
| N3 | C8 | C12 | C9 | 125.6° | 119.7° |
| N3 | C8 | C12 | H1 | 116.5° | 120.0° |
| N3 | C8 | C12 | N4 | 180.0° | 174.6° |
| N3 | C8 | C9 | H1 | 117.1° | 120.1° |
| N3 | C8 | C9 | C10 | 175.4° | 178.7° |
| N3 | C8 | C9 | H6 | 55.2° | 58.7° |
| N3 | C8 | C9 | H7 | 64.4° | 61.3° |
| N3 | C8 | C12 | H13 | 60.4° | 54.6° |
| N3 | C8 | C12 | H12 | 60.4° | 65.8° |
| C8 | N3 | C7 | H5 | 4.7° | 0.0° |
| C3 | C2 | N | C1 | 0.6° | 0.2° |
| C2 | C3 | C | C1 | 0.6° | 0.1° |
| C2 | C3 | C | H2 | 179.3° | 180.0° |
| C3 | C2 | N | H | 179.4° | 179.3° |
| N | C2 | C3 | C | 0.0° | 0.1° |
| C2 | N | C1 | H | 180.0° | 179.5° |
| C2 | N | C1 | C | 1.1° | 0.2° |
| C2 | N | C1 | H3 | 178.9° | 180.0° |
| C3 | C | C1 | N | 1.0° | 0.2° |
| C3 | C | C1 | H2 | 180.0° | 180.0° |
| C3 | C | C1 | H3 | 178.9° | 180.0° |
| C8 | C12 | N4 | H13 | 119.6° | 119.8° |
| C8 | C12 | N4 | H12 | 119.6° | 119.7° |
| C12 | C8 | C9 | H1 | 118.1° | 120.1° |
| C8 | C12 | N4 | C13 | 116.9° | 126.4° |
| C8 | C12 | N4 | C11 | 61.3° | 53.9° |
| C12 | C8 | C9 | C10 | 50.6° | 61.5° |
| C12 | C8 | C9 | H6 | 69.6° | 178.5° |
| C12 | C8 | C9 | H7 | 170.9° | 58.5° |
| C8 | C12 | H13 | H12 | 121.1° | 120.4° |
| N4 | C12 | C8 | C9 | 54.4° | 54.9° |
| C12 | N4 | C13 | O | 0.5° | 0.3° |
| C12 | N4 | C13 | C11 | 178.0° | 179.8° |
| C12 | N4 | C13 | C14 | 177.3° | 179.7° |
| C12 | N4 | C11 | C10 | 63.8° | 53.8° |
| C12 | N4 | C11 | H11 | 176.1° | 173.6° |
| C12 | N4 | C11 | H10 | 56.3° | 65.9° |
| N4 | C12 | H13 | H12 | 121.1° | 120.4° |
| N4 | C12 | C8 | H1 | 63.5° | 65.4° |
| N | C1 | C | H3 | 180.0° | 179.8° |
| N | C1 | C | H2 | 178.9° | 179.9° |
| C8 | C9 | C10 | H6 | 120.2° | 120.0° |
| C8 | C9 | C10 | H7 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 49.2° | 61.4° |
| C8 | C9 | C10 | H8 | 169.3° | 58.6° |
| C8 | C9 | C10 | H9 | 71.0° | 178.7° |
| C8 | C9 | H6 | H7 | 119.3° | 120.0° |
| C9 | C8 | C12 | H13 | 174.1° | 65.1° |
| C9 | C8 | C12 | H12 | 65.2° | 174.4° |
| O | C13 | N4 | C14 | 177.9° | 180.0° |
| O | C13 | N4 | C11 | 178.5° | 180.0° |
| O | C13 | C14 | C15 | 18.4° | 0.0° |
| O | C13 | C14 | H14 | 101.6° | 120.0° |
| O | C13 | C14 | H15 | 138.5° | 120.0° |
| C | C1 | N | H | 178.9° | 179.3° |
| C13 | N4 | C11 | C10 | 114.4° | 126.4° |
| N4 | C13 | C14 | C15 | 159.5° | 180.0° |
| N4 | C13 | C14 | H14 | 80.5° | 60.0° |
| N4 | C13 | C14 | H15 | 39.4° | 60.0° |
| C13 | N4 | C11 | H11 | 5.7° | 6.6° |
| C13 | N4 | C11 | H10 | 125.5° | 113.9° |
| C13 | N4 | C12 | H13 | 2.8° | 113.8° |
| C13 | N4 | C12 | H12 | 123.5° | 6.7° |
| N4 | C11 | C10 | C9 | 55.5° | 54.7° |
| C11 | N4 | C13 | C14 | 0.7° | 0.0° |
| N4 | C11 | C10 | H11 | 120.1° | 119.8° |
| N4 | C11 | C10 | H10 | 120.1° | 119.7° |
| N4 | C11 | H11 | H10 | 119.7° | 120.4° |
| N4 | C11 | C10 | H8 | 175.6° | 65.3° |
| N4 | C11 | C10 | H9 | 64.7° | 174.6° |
| C11 | N4 | C12 | H13 | 179.1° | 65.9° |
| C11 | N4 | C12 | H12 | 58.3° | 173.5° |
| C9 | C10 | C11 | H8 | 120.1° | 120.0° |
| C9 | C10 | C11 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | H11 | 175.6° | 174.4° |
| C9 | C10 | C11 | H10 | 64.6° | 65.1° |
| C9 | C10 | H8 | H9 | 119.6° | 120.1° |
| C10 | C9 | H6 | H7 | 119.3° | 120.0° |
| C10 | C9 | C8 | H1 | 67.5° | 58.6° |
| C13 | C14 | C15 | H14 | 120.1° | 119.9° |
| C13 | C14 | C15 | H15 | 120.1° | 120.1° |
| C13 | C14 | C15 | N5 | 110.0° | 84.0° |
| C13 | C14 | H14 | H15 | 119.9° | 120.0° |
| C10 | C11 | H11 | H10 | 119.7° | 120.4° |
| C11 | C10 | H8 | H9 | 119.7° | 120.0° |
| C11 | C10 | C9 | H6 | 71.0° | 178.6° |
| C11 | C10 | C9 | H7 | 169.4° | 58.6° |
| C15 | C14 | H14 | H15 | 119.9° | 120.0° |
| N5 | C15 | C14 | H14 | 10.0° | 156.0° |
| N5 | C15 | C14 | H15 | 129.9° | 36.0° |
| H11 | C11 | C10 | H8 | 64.3° | 54.4° |
| H11 | C11 | C10 | H9 | 55.4° | 65.6° |
| H10 | C11 | C10 | H8 | 55.5° | 174.9° |
| H10 | C11 | C10 | H9 | 175.2° | 54.9° |
| H8 | C10 | C9 | H6 | 49.1° | 61.4° |
| H8 | C10 | C9 | H7 | 70.5° | 178.6° |
| H9 | C10 | C9 | H6 | 168.8° | 58.7° |
| H9 | C10 | C9 | H7 | 49.3° | 61.3° |
| H6 | C9 | C8 | H1 | 172.3° | 61.4° |
| H7 | C9 | C8 | H1 | 52.8° | 178.6° |
| H13 | C12 | C8 | H1 | 56.1° | 174.6° |
| H12 | C12 | C8 | H1 | 176.8° | 54.2° |
| H2 | C | C1 | H3 | 1.1° | 0.1° |
| H | N | C1 | H3 | 1.1° | 0.5° |
