N64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.44Å | |
| O1 | C1 | sing | 1.34Å | 1.40Å | Aromatic |
| O1 | N4 | sing | 1.21Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.38Å | |
| N | C4 | sing | 1.35Å | 1.42Å | |
| O | C4 | doub | 1.22Å | 1.28Å | |
| C4 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C11 | N2 | sing | 1.47Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.52Å | |
| C10 | N3 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| N2 | C8 | sing | 1.47Å | 1.52Å | |
| C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| N3 | C12 | sing | 1.40Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C12 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O1 | 117.9° | 126.7° |
| C | C1 | C2 | 131.2° | 126.7° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | O1 | N4 | 108.1° | 111.8° |
| O1 | C1 | C2 | 110.8° | 106.6° |
| O1 | N4 | C3 | 107.8° | 111.4° |
| C1 | C2 | C3 | 104.0° | 104.0° |
| C1 | C2 | H23 | 128.0° | 128.0° |
| N4 | C3 | C2 | 109.2° | 106.2° |
| N4 | C3 | N | 119.9° | 126.9° |
| C2 | C3 | N | 130.5° | 126.9° |
| C3 | C2 | H23 | 128.0° | 128.0° |
| C3 | N | C4 | 123.3° | 120.0° |
| C3 | N | H15 | 118.4° | 120.0° |
| N | C4 | O | 124.9° | 120.0° |
| N | C4 | N1 | 112.5° | 120.0° |
| C4 | N | H15 | 118.3° | 120.0° |
| O | C4 | N1 | 122.6° | 120.0° |
| C4 | N1 | C5 | 119.2° | 120.0° |
| C4 | N1 | H1 | 120.4° | 120.0° |
| N1 | C5 | C6 | 112.0° | 109.4° |
| C5 | N1 | H1 | 120.4° | 120.0° |
| N1 | C5 | H2 | 108.8° | 109.5° |
| N1 | C5 | H3 | 108.9° | 109.4° |
| C5 | C6 | C7 | 110.1° | 109.4° |
| C6 | C5 | H2 | 108.9° | 109.5° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| C5 | C6 | H5 | 109.3° | 109.5° |
| C6 | C7 | N2 | 112.0° | 109.5° |
| C7 | C6 | H4 | 109.3° | 109.5° |
| C7 | C6 | H5 | 109.3° | 109.5° |
| C6 | C7 | H6 | 108.9° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C10 | C11 | N2 | 113.4° | 109.4° |
| C11 | C10 | N3 | 117.1° | 109.3° |
| C11 | C10 | H10 | 107.5° | 109.5° |
| C11 | C10 | H11 | 107.5° | 109.6° |
| C10 | C11 | H19 | 108.5° | 109.5° |
| C10 | C11 | H20 | 108.5° | 109.5° |
| C11 | N2 | C7 | 114.5° | 111.0° |
| C11 | N2 | C8 | 113.8° | 110.9° |
| N2 | C11 | H19 | 108.5° | 109.5° |
| N2 | C11 | H20 | 108.5° | 109.5° |
| C7 | N2 | C8 | 108.1° | 111.0° |
| N2 | C7 | H6 | 108.8° | 109.5° |
| N2 | C7 | H7 | 108.8° | 109.5° |
| C10 | N3 | C9 | 109.2° | 110.9° |
| C10 | N3 | C12 | 117.2° | 111.0° |
| N3 | C10 | H10 | 107.5° | 109.4° |
| N3 | C10 | H11 | 107.5° | 109.5° |
| C14 | C13 | C12 | 120.8° | 119.9° |
| C13 | C14 | C15 | 121.8° | 120.1° |
| C14 | C13 | H12 | 119.6° | 120.1° |
| C13 | C14 | H21 | 119.1° | 120.0° |
| C13 | C12 | N3 | 126.9° | 120.1° |
| C13 | C12 | C17 | 116.5° | 119.9° |
| C12 | C13 | H12 | 119.6° | 120.0° |
| N2 | C8 | C9 | 112.3° | 109.4° |
| N2 | C8 | H8 | 108.7° | 109.5° |
| N2 | C8 | H9 | 108.8° | 109.5° |
| C14 | C15 | C16 | 119.2° | 120.2° |
| C14 | C15 | H13 | 120.4° | 119.9° |
| C15 | C14 | H21 | 119.1° | 120.0° |
| C9 | N3 | C12 | 118.6° | 111.0° |
| N3 | C9 | C8 | 113.6° | 109.3° |
| N3 | C9 | H24 | 108.5° | 109.5° |
| N3 | C9 | H25 | 108.5° | 109.5° |
| N3 | C12 | C17 | 116.6° | 120.1° |
| C9 | C8 | H8 | 108.8° | 109.5° |
| C9 | C8 | H9 | 108.8° | 109.5° |
| C8 | C9 | H24 | 108.4° | 109.5° |
| C8 | C9 | H25 | 108.4° | 109.5° |
| C12 | C17 | C16 | 120.8° | 119.9° |
| C12 | C17 | H14 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | H13 | 120.4° | 119.9° |
| C15 | C16 | H22 | 119.5° | 120.0° |
| C16 | C17 | H14 | 119.6° | 120.1° |
| C17 | C16 | H22 | 119.6° | 119.9° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H16 | C | H17 | 109.4° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.4° | 109.5° |
| H24 | C9 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O1 | C2 | 177.8° | 179.8° |
| C | C1 | O1 | N4 | 177.4° | 179.8° |
| C | C1 | C2 | C3 | 177.3° | 180.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C | C1 | C2 | H23 | 2.7° | 0.0° |
| C1 | O1 | N4 | C3 | 0.6° | 0.3° |
| O1 | C1 | C2 | C3 | 0.1° | 0.2° |
| O1 | C1 | C | H16 | 0.0° | 90.2° |
| O1 | C1 | C | H17 | 120.0° | 29.7° |
| O1 | C1 | C | H18 | 120.0° | 149.7° |
| O1 | C1 | C2 | H23 | 179.9° | 179.8° |
| N4 | O1 | C1 | C2 | 0.4° | 0.4° |
| O1 | N4 | C3 | C2 | 0.5° | 0.2° |
| O1 | N4 | C3 | N | 173.0° | 179.8° |
| C1 | C2 | C3 | N4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H23 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 172.4° | 180.0° |
| C2 | C1 | C | H16 | 177.3° | 90.0° |
| C2 | C1 | C | H17 | 62.7° | 150.0° |
| C2 | C1 | C | H18 | 57.2° | 30.1° |
| N4 | C3 | C2 | N | 172.6° | 179.9° |
| N4 | C3 | N | C4 | 165.8° | 180.0° |
| N4 | C3 | N | H15 | 14.2° | 0.0° |
| N4 | C3 | C2 | H23 | 179.8° | 180.0° |
| C2 | C3 | N | C4 | 6.2° | 0.0° |
| C2 | C3 | N | H15 | 173.8° | 179.9° |
| C3 | N | C4 | H15 | 180.0° | 179.9° |
| C3 | N | C4 | O | 1.3° | 0.1° |
| C3 | N | C4 | N1 | 178.9° | 180.0° |
| N | C3 | C2 | H23 | 7.6° | 0.1° |
| N | C4 | O | N1 | 179.8° | 179.9° |
| N | C4 | N1 | C5 | 179.5° | 180.0° |
| N | C4 | N1 | H1 | 0.5° | 0.3° |
| O | C4 | N1 | C5 | 0.7° | 0.0° |
| O | C4 | N1 | H1 | 179.3° | 179.8° |
| O | C4 | N | H15 | 178.7° | 180.0° |
| C4 | N1 | C5 | H1 | 180.0° | 179.7° |
| C4 | N1 | C5 | C6 | 74.7° | 179.7° |
| C4 | N1 | C5 | H2 | 45.7° | 60.3° |
| C4 | N1 | C5 | H3 | 164.9° | 59.8° |
| N1 | C4 | N | H15 | 1.1° | 0.1° |
| N1 | C5 | C6 | H2 | 120.4° | 120.0° |
| N1 | C5 | C6 | H3 | 120.4° | 120.0° |
| N1 | C5 | C6 | C7 | 164.6° | 180.0° |
| N1 | C5 | H2 | H3 | 118.9° | 120.0° |
| N1 | C5 | C6 | H4 | 75.3° | 60.0° |
| N1 | C5 | C6 | H5 | 44.5° | 60.0° |
| C5 | C6 | C7 | H4 | 120.1° | 120.0° |
| C5 | C6 | C7 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | N2 | 139.9° | 180.0° |
| C6 | C5 | N1 | H1 | 105.3° | 0.0° |
| C6 | C5 | H2 | H3 | 118.8° | 120.0° |
| C5 | C6 | H4 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | H6 | 99.7° | 60.0° |
| C5 | C6 | C7 | H7 | 19.5° | 60.0° |
| C6 | C7 | N2 | C11 | 46.1° | 170.0° |
| C6 | C7 | N2 | H6 | 120.4° | 120.0° |
| C6 | C7 | N2 | H7 | 120.4° | 120.0° |
| C6 | C7 | N2 | C8 | 174.2° | 66.2° |
| C7 | C6 | C5 | H2 | 44.2° | 60.0° |
| C7 | C6 | C5 | H3 | 75.0° | 60.0° |
| C7 | C6 | H4 | H5 | 119.7° | 120.0° |
| C6 | C7 | H6 | H7 | 118.9° | 120.0° |
| C10 | C11 | N2 | H19 | 120.6° | 120.0° |
| C10 | C11 | N2 | H20 | 120.6° | 120.0° |
| C10 | C11 | N2 | C7 | 172.0° | 64.5° |
| C11 | C10 | N3 | H10 | 121.1° | 119.9° |
| C11 | C10 | N3 | H11 | 121.1° | 120.1° |
| C10 | C11 | N2 | C8 | 47.0° | 59.3° |
| C11 | C10 | N3 | C9 | 20.9° | 59.3° |
| C11 | C10 | N3 | C12 | 159.4° | 176.8° |
| C11 | C10 | H10 | H11 | 116.6° | 120.2° |
| C10 | C11 | H19 | H20 | 118.2° | 120.0° |
| C11 | N2 | C7 | C8 | 128.0° | 123.8° |
| N2 | C11 | C10 | N3 | 32.2° | 58.4° |
| C11 | N2 | C8 | C9 | 9.0° | 59.3° |
| C11 | N2 | C7 | H6 | 74.2° | 50.0° |
| C11 | N2 | C7 | H7 | 166.5° | 70.0° |
| C11 | N2 | C8 | H8 | 111.4° | 60.7° |
| C11 | N2 | C8 | H9 | 129.4° | 179.3° |
| N2 | C11 | C10 | H10 | 88.9° | 61.5° |
| N2 | C11 | C10 | H11 | 153.3° | 178.4° |
| N2 | C11 | H19 | H20 | 118.2° | 120.0° |
| C7 | N2 | C8 | C9 | 137.4° | 64.6° |
| N2 | C7 | C6 | H4 | 19.8° | 60.0° |
| N2 | C7 | C6 | H5 | 100.0° | 60.0° |
| N2 | C7 | H6 | H7 | 118.8° | 120.0° |
| C7 | N2 | C8 | H8 | 17.0° | 175.5° |
| C7 | N2 | C8 | H9 | 102.2° | 55.5° |
| C7 | N2 | C11 | H19 | 51.4° | 55.4° |
| C7 | N2 | C11 | H20 | 67.4° | 175.5° |
| C10 | N3 | C12 | C13 | 12.4° | 56.2° |
| C10 | N3 | C9 | C12 | 137.8° | 123.9° |
| C10 | N3 | C9 | C8 | 61.7° | 59.3° |
| C10 | N3 | C12 | C17 | 169.1° | 123.8° |
| N3 | C10 | H10 | H11 | 116.5° | 120.0° |
| N3 | C10 | C11 | H19 | 88.4° | 178.4° |
| N3 | C10 | C11 | H20 | 152.8° | 61.6° |
| C10 | N3 | C9 | H24 | 177.7° | 179.2° |
| C10 | N3 | C9 | H25 | 58.9° | 60.6° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C13 | C14 | C15 | H21 | 180.0° | 179.9° |
| C14 | C13 | C12 | N3 | 177.5° | 179.9° |
| C14 | C13 | C12 | C17 | 1.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H13 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | N3 | C9 | 122.1° | 180.0° |
| C13 | C12 | N3 | C17 | 178.5° | 180.0° |
| C13 | C12 | C17 | C16 | 1.1° | 0.0° |
| C13 | C12 | C17 | H14 | 178.9° | 180.0° |
| C12 | C13 | C14 | H21 | 179.9° | 180.0° |
| N2 | C8 | C9 | N3 | 46.9° | 58.4° |
| N2 | C8 | C9 | H8 | 120.4° | 120.0° |
| N2 | C8 | C9 | H9 | 120.4° | 120.0° |
| C8 | N2 | C7 | H6 | 53.8° | 173.8° |
| C8 | N2 | C7 | H7 | 65.4° | 53.8° |
| N2 | C8 | H8 | H9 | 118.7° | 120.0° |
| C8 | N2 | C11 | H19 | 73.6° | 179.3° |
| C8 | N2 | C11 | H20 | 167.6° | 60.7° |
| N2 | C8 | C9 | H24 | 167.5° | 178.3° |
| N2 | C8 | C9 | H25 | 73.7° | 61.6° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C13 | H12 | 180.0° | 179.7° |
| C14 | C15 | C16 | H22 | 179.4° | 180.0° |
| N3 | C9 | C8 | H24 | 120.6° | 120.0° |
| N3 | C9 | C8 | H25 | 120.6° | 120.0° |
| C9 | N3 | C12 | C17 | 56.4° | 0.1° |
| N3 | C9 | C8 | H8 | 167.3° | 61.6° |
| N3 | C9 | C8 | H9 | 73.5° | 178.4° |
| C9 | N3 | C10 | H10 | 142.0° | 60.6° |
| C9 | N3 | C10 | H11 | 100.2° | 179.4° |
| N3 | C9 | H24 | H25 | 118.2° | 120.1° |
| C12 | N3 | C9 | C8 | 160.5° | 176.8° |
| N3 | C12 | C17 | C16 | 177.6° | 180.0° |
| C12 | N3 | C10 | H10 | 79.5° | 63.2° |
| C12 | N3 | C10 | H11 | 38.3° | 56.7° |
| N3 | C12 | C13 | H12 | 2.4° | 0.3° |
| N3 | C12 | C17 | H14 | 2.5° | 0.1° |
| C12 | N3 | C9 | H24 | 39.9° | 56.9° |
| C12 | N3 | C9 | H25 | 78.9° | 63.2° |
| C9 | C8 | H8 | H9 | 118.8° | 120.0° |
| C8 | C9 | H24 | H25 | 118.1° | 120.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C12 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C12 | C13 | H12 | 179.1° | 179.8° |
| C12 | C17 | C16 | H22 | 179.7° | 179.9° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C15 | C16 | C17 | H14 | 179.6° | 179.9° |
| C16 | C15 | C14 | H21 | 179.2° | 180.0° |
| C17 | C16 | C15 | H13 | 179.4° | 180.0° |
| H1 | N1 | C5 | H2 | 134.3° | 120.0° |
| H1 | N1 | C5 | H3 | 15.1° | 120.0° |
| H2 | C5 | C6 | H4 | 164.3° | NaN° |
| H2 | C5 | C6 | H5 | 75.9° | 59.9° |
| H3 | C5 | C6 | H4 | 45.1° | 59.9° |
| H3 | C5 | C6 | H5 | 164.9° | 180.0° |
| H4 | C6 | C7 | H6 | 140.2° | 180.0° |
| H4 | C6 | C7 | H7 | 100.6° | 60.0° |
| H5 | C6 | C7 | H6 | 20.4° | 60.0° |
| H5 | C6 | C7 | H7 | 139.6° | 180.0° |
| H8 | C8 | C9 | H24 | 72.1° | 58.4° |
| H8 | C8 | C9 | H25 | 46.7° | 178.5° |
| H9 | C8 | C9 | H24 | 47.1° | 61.6° |
| H9 | C8 | C9 | H25 | 165.8° | 58.4° |
| H10 | C10 | C11 | H19 | 150.5° | 58.5° |
| H10 | C10 | C11 | H20 | 31.7° | 178.5° |
| H11 | C10 | C11 | H19 | 32.7° | 61.6° |
| H11 | C10 | C11 | H20 | 86.1° | 58.4° |
| H12 | C13 | C14 | H21 | 0.0° | 0.2° |
| H13 | C15 | C14 | H21 | 0.7° | 0.0° |
| H13 | C15 | C16 | H22 | 0.6° | 0.1° |
| H14 | C17 | C16 | H22 | 0.4° | 0.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
