V47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.33Å | |
| C | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.37Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| O5 | C18 | sing | 1.43Å | 1.45Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| C18 | C5 | sing | 1.54Å | 1.55Å | |
| C18 | C17 | sing | 1.55Å | 1.52Å | |
| C5 | O | sing | 1.44Å | 1.41Å | |
| O4 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | C6 | sing | 1.54Å | 1.52Å | |
| O | C6 | sing | 1.44Å | 1.42Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| O1 | C9 | doub | 1.21Å | 1.20Å | |
| C9 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.51Å | |
| O3 | C15 | doub | 1.22Å | 1.32Å | |
| C15 | O2 | sing | 1.35Å | 1.22Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 118.1° | 120.8° |
| N | C | C3 | 120.9° | 120.7° |
| C | N | H18 | 109.5° | 120.0° |
| C | N | H19 | 109.5° | 120.0° |
| N1 | C | C3 | 121.0° | 118.4° |
| C | N1 | C1 | 119.3° | 121.2° |
| C | C3 | N3 | 134.7° | 134.7° |
| C | C3 | C2 | 117.9° | 118.2° |
| N1 | C1 | N2 | 122.7° | 122.5° |
| N1 | C1 | H6 | 118.7° | 118.7° |
| N3 | C3 | C2 | 107.4° | 107.1° |
| C3 | N3 | C4 | 106.5° | 109.4° |
| C3 | C2 | N2 | 119.7° | 119.0° |
| C3 | C2 | N4 | 108.6° | 106.0° |
| N3 | C4 | N4 | 110.0° | 110.0° |
| N3 | C4 | H2 | 125.0° | 125.0° |
| C1 | N2 | C2 | 119.4° | 120.6° |
| N2 | C1 | H6 | 118.6° | 118.7° |
| N2 | C2 | N4 | 131.6° | 135.0° |
| C2 | N4 | C4 | 107.4° | 107.5° |
| C2 | N4 | C5 | 122.5° | 126.3° |
| C4 | N4 | C5 | 129.8° | 126.3° |
| N4 | C4 | H2 | 125.0° | 125.0° |
| O5 | C18 | C5 | 114.6° | 110.6° |
| O5 | C18 | C17 | 111.1° | 110.6° |
| O5 | C18 | H16 | 109.8° | 110.6° |
| C18 | O5 | H17 | 109.5° | 114.0° |
| N4 | C5 | C18 | 105.4° | 110.5° |
| N4 | C5 | O | 118.6° | 110.4° |
| N4 | C5 | H3 | 108.9° | 110.3° |
| C5 | C18 | C17 | 103.7° | 104.0° |
| C18 | C5 | O | 105.2° | 104.8° |
| C18 | C5 | H3 | 108.1° | 110.3° |
| C5 | C18 | H16 | 108.5° | 110.5° |
| C18 | C17 | O4 | 109.0° | 110.5° |
| C18 | C17 | C6 | 101.2° | 104.1° |
| C18 | C17 | H15 | 110.1° | 110.6° |
| C17 | C18 | H16 | 108.9° | 110.5° |
| C5 | O | C6 | 107.8° | 105.3° |
| O | C5 | H3 | 110.0° | 110.4° |
| O4 | C17 | C6 | 114.3° | 110.5° |
| C17 | O4 | H1 | 109.5° | 114.0° |
| O4 | C17 | H15 | 111.8° | 110.4° |
| C17 | C6 | O | 101.1° | 104.8° |
| C17 | C6 | C7 | 118.5° | 110.4° |
| C17 | C6 | H4 | 108.2° | 110.5° |
| C6 | C17 | H15 | 110.0° | 110.6° |
| O | C6 | C7 | 111.1° | 110.4° |
| O | C6 | H4 | 109.6° | 110.3° |
| C6 | C7 | C8 | 110.8° | 109.5° |
| C7 | C6 | H4 | 108.0° | 110.4° |
| C6 | C7 | H7 | 109.2° | 109.5° |
| C6 | C7 | H8 | 109.2° | 109.5° |
| C7 | C8 | C9 | 115.5° | 109.5° |
| C8 | C7 | H7 | 109.1° | 109.4° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C7 | C8 | H9 | 108.0° | 109.4° |
| C7 | C8 | H10 | 108.0° | 109.5° |
| C8 | C9 | O1 | 122.5° | 120.0° |
| C8 | C9 | C10 | 123.6° | 120.0° |
| C9 | C8 | H9 | 107.9° | 109.5° |
| C9 | C8 | H10 | 107.9° | 109.5° |
| O1 | C9 | C10 | 113.6° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.1° |
| C9 | C10 | C16 | 120.9° | 120.1° |
| C11 | C10 | C16 | 119.2° | 119.8° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C10 | C16 | C14 | 120.6° | 119.7° |
| C10 | C16 | H14 | 119.7° | 120.2° |
| C11 | C12 | C13 | 119.8° | 120.3° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C16 | C14 | C13 | 119.2° | 119.8° |
| C16 | C14 | C15 | 121.4° | 120.1° |
| C14 | C16 | H14 | 119.7° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.2° |
| C13 | C12 | H12 | 120.1° | 119.8° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 119.3° | 120.1° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C14 | C15 | O3 | 122.3° | 120.0° |
| C14 | C15 | O2 | 120.6° | 120.0° |
| O3 | C15 | O2 | 117.0° | 120.0° |
| C15 | O2 | H5 | 109.5° | 117.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H18 | N | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | C3 | 179.6° | 179.8° |
| N | C | N1 | C1 | 179.4° | 179.9° |
| N | C | C3 | N3 | 0.4° | 0.2° |
| N | C | C3 | C2 | 179.5° | 179.9° |
| C | N | H18 | H19 | 120.0° | 180.0° |
| N1 | C | C3 | N3 | 180.0° | 180.0° |
| N1 | C | C3 | C2 | 0.9° | 0.3° |
| C | N1 | C1 | N2 | 0.2° | 0.1° |
| C | N1 | C1 | H6 | 179.8° | 179.9° |
| N1 | C | N | H18 | 0.0° | 0.0° |
| N1 | C | N | H19 | 120.0° | 180.0° |
| C3 | C | N1 | C1 | 1.0° | 0.2° |
| C | C3 | N3 | C2 | 179.1° | 179.7° |
| C | C3 | N3 | C4 | 178.1° | 180.0° |
| C | C3 | C2 | N2 | 0.0° | 0.3° |
| C | C3 | C2 | N4 | 179.1° | 179.8° |
| C3 | C | N | H18 | 179.6° | 179.8° |
| C3 | C | N | H19 | 59.6° | 0.2° |
| N1 | C1 | N2 | H6 | 180.0° | 179.8° |
| N1 | C1 | N2 | C2 | 0.7° | 0.2° |
| N3 | C3 | C2 | N2 | 179.3° | 180.0° |
| N3 | C3 | C2 | N4 | 0.2° | 0.4° |
| C3 | N3 | C4 | N4 | 1.5° | 0.0° |
| C3 | N3 | C4 | H2 | 178.5° | 179.8° |
| C2 | C3 | N3 | C4 | 1.0° | 0.3° |
| C3 | C2 | N2 | C1 | 0.7° | 0.0° |
| C3 | C2 | N2 | N4 | 178.8° | 179.4° |
| C3 | C2 | N4 | C4 | 0.7° | 0.4° |
| C3 | C2 | N4 | C5 | 175.0° | 179.6° |
| N3 | C4 | N4 | C2 | 1.4° | 0.3° |
| N3 | C4 | N4 | H2 | 180.0° | 179.8° |
| N3 | C4 | N4 | C5 | 175.1° | 179.7° |
| C1 | N2 | C2 | N4 | 179.6° | 179.4° |
| N2 | C2 | N4 | C4 | 178.3° | 179.9° |
| N2 | C2 | N4 | C5 | 3.9° | 0.1° |
| C2 | N2 | C1 | H6 | 179.3° | 180.0° |
| C2 | N4 | C4 | C5 | 173.8° | 180.0° |
| C2 | N4 | C5 | C18 | 119.1° | 88.0° |
| C2 | N4 | C5 | O | 123.5° | 156.5° |
| C2 | N4 | C4 | H2 | 178.7° | 180.0° |
| C2 | N4 | C5 | H3 | 3.3° | 34.2° |
| C4 | N4 | C5 | C18 | 53.9° | 92.0° |
| C4 | N4 | C5 | O | 63.6° | 23.5° |
| C4 | N4 | C5 | H3 | 169.6° | 145.8° |
| O5 | C18 | C5 | N4 | 113.5° | 98.5° |
| O5 | C18 | C5 | C17 | 121.2° | 118.7° |
| O5 | C18 | C5 | H16 | 123.1° | 122.7° |
| O5 | C18 | C17 | H16 | 121.1° | 122.7° |
| O5 | C18 | C5 | O | 120.3° | 142.6° |
| O5 | C18 | C17 | O4 | 23.6° | 0.0° |
| O5 | C18 | C17 | C6 | 97.2° | 118.7° |
| O5 | C18 | C5 | H3 | 2.8° | 23.8° |
| O5 | C18 | C17 | H15 | 146.4° | 122.6° |
| N4 | C5 | C18 | O | 126.2° | 118.9° |
| N4 | C5 | C18 | H3 | 116.3° | 122.2° |
| N4 | C5 | C18 | C17 | 125.3° | 142.8° |
| N4 | C5 | O | H3 | 126.3° | 122.2° |
| N4 | C5 | O | C6 | 145.3° | 159.4° |
| C5 | N4 | C4 | H2 | 4.9° | 0.0° |
| N4 | C5 | C18 | H16 | 9.6° | 24.3° |
| C5 | C18 | C17 | H16 | 115.4° | 118.6° |
| C18 | C5 | O | H3 | 116.2° | 118.8° |
| C5 | C18 | C17 | O4 | 147.1° | 118.7° |
| C5 | C18 | C17 | C6 | 26.3° | 0.1° |
| C18 | C5 | O | C6 | 27.7° | 40.5° |
| C5 | C18 | C17 | H15 | 90.0° | 118.7° |
| C5 | C18 | O5 | H17 | 180.0° | 180.0° |
| C17 | C18 | C5 | O | 0.9° | 23.9° |
| C18 | C17 | O4 | C6 | 112.4° | 114.7° |
| C18 | C17 | O4 | H15 | 121.9° | 122.7° |
| C18 | C17 | C6 | H15 | 116.4° | 118.8° |
| C18 | C17 | C6 | O | 42.8° | 24.0° |
| C18 | C17 | C6 | C7 | 164.4° | 142.8° |
| C18 | C17 | O4 | H1 | 180.0° | 65.3° |
| C17 | C18 | C5 | H3 | 118.4° | 94.9° |
| C18 | C17 | C6 | H4 | 72.3° | 94.8° |
| C17 | C18 | O5 | H17 | 62.9° | 65.4° |
| C5 | O | C6 | C17 | 44.9° | 40.5° |
| C5 | O | C6 | C7 | 171.6° | 159.4° |
| C5 | O | C6 | H4 | 69.1° | 78.4° |
| O | C5 | C18 | H16 | 116.6° | 94.7° |
| O4 | C17 | C6 | H15 | 126.7° | 122.6° |
| O4 | C17 | C6 | O | 159.7° | 142.6° |
| O4 | C17 | C6 | C7 | 78.7° | 98.6° |
| O4 | C17 | C6 | H4 | 44.6° | 23.8° |
| O4 | C17 | C18 | H16 | 97.5° | 122.7° |
| C17 | C6 | O | C7 | 126.7° | 118.9° |
| C17 | C6 | O | H4 | 114.0° | 118.9° |
| C17 | C6 | C7 | H4 | 123.4° | 122.4° |
| C17 | C6 | C7 | C8 | 176.5° | 176.7° |
| C6 | C17 | O4 | H1 | 67.6° | 180.0° |
| C17 | C6 | C7 | H7 | 56.3° | 56.7° |
| C17 | C6 | C7 | H8 | 63.3° | 63.3° |
| C6 | C17 | C18 | H16 | 141.7° | 118.6° |
| O | C6 | C7 | H4 | 120.2° | 122.2° |
| O | C6 | C7 | C8 | 67.1° | 68.0° |
| C6 | O | C5 | H3 | 88.5° | 78.3° |
| O | C6 | C7 | H7 | 172.8° | 172.0° |
| O | C6 | C7 | H8 | 53.1° | 52.1° |
| O | C6 | C17 | H15 | 73.6° | 94.8° |
| C6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C6 | C7 | C8 | H8 | 120.2° | 120.0° |
| C6 | C7 | C8 | C9 | 85.5° | 180.0° |
| C6 | C7 | H7 | H8 | 119.4° | 120.0° |
| C6 | C7 | C8 | H9 | 153.6° | 60.0° |
| C6 | C7 | C8 | H10 | 35.4° | 59.9° |
| C7 | C6 | C17 | H15 | 48.0° | 24.0° |
| C7 | C8 | C9 | H9 | 120.9° | 119.9° |
| C7 | C8 | C9 | H10 | 120.9° | 120.1° |
| C7 | C8 | C9 | O1 | 18.1° | 0.0° |
| C7 | C8 | C9 | C10 | 167.9° | 180.0° |
| C8 | C7 | C6 | H4 | 53.1° | 54.3° |
| C8 | C7 | H7 | H8 | 119.4° | 120.0° |
| C7 | C8 | H9 | H10 | 117.3° | 120.0° |
| C8 | C9 | O1 | C10 | 174.6° | 180.0° |
| C8 | C9 | C10 | C11 | 33.0° | 0.0° |
| C8 | C9 | C10 | C16 | 149.5° | 179.7° |
| C9 | C8 | C7 | H7 | 34.7° | 60.0° |
| C9 | C8 | C7 | H8 | 154.3° | 60.0° |
| C9 | C8 | H9 | H10 | 117.3° | 120.0° |
| O1 | C9 | C10 | C11 | 141.5° | 180.0° |
| O1 | C9 | C10 | C16 | 36.0° | 0.3° |
| O1 | C9 | C8 | H9 | 139.0° | 119.9° |
| O1 | C9 | C8 | H10 | 102.8° | 120.1° |
| C9 | C10 | C11 | C16 | 177.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C16 | C14 | 179.4° | 179.8° |
| C10 | C9 | C8 | H9 | 47.0° | 60.0° |
| C10 | C9 | C8 | H10 | 71.2° | 59.9° |
| C9 | C10 | C11 | H11 | 0.2° | 0.0° |
| C9 | C10 | C16 | H14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C16 | C14 | 1.9° | 0.5° |
| C10 | C11 | C12 | C13 | 2.4° | 0.1° |
| C10 | C11 | C12 | H12 | 177.6° | 180.0° |
| C11 | C10 | C16 | H14 | 178.1° | 179.8° |
| C16 | C10 | C11 | C12 | 2.3° | 0.3° |
| C10 | C16 | C14 | H14 | 180.0° | 179.7° |
| C10 | C16 | C14 | C13 | 1.6° | 0.5° |
| C10 | C16 | C14 | C15 | 179.3° | 179.7° |
| C16 | C10 | C11 | H11 | 177.8° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.2° | 0.1° |
| C11 | C12 | C13 | H13 | 177.8° | 180.0° |
| C16 | C14 | C13 | C12 | 1.7° | 0.3° |
| C16 | C14 | C13 | C15 | 177.8° | 179.7° |
| C16 | C14 | C15 | O3 | 7.5° | 0.2° |
| C16 | C14 | C15 | O2 | 176.9° | 179.7° |
| C16 | C14 | C13 | H13 | 178.3° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | C12 | C11 | H11 | 177.6° | 180.0° |
| C13 | C14 | C15 | O3 | 170.2° | 180.0° |
| C13 | C14 | C15 | O2 | 5.4° | 0.0° |
| C14 | C13 | C12 | H12 | 177.9° | 180.0° |
| C13 | C14 | C16 | H14 | 178.4° | 179.8° |
| C14 | C15 | O3 | O2 | 175.8° | 179.9° |
| C14 | C15 | O2 | H5 | 175.9° | 180.0° |
| C15 | C14 | C13 | H13 | 0.5° | 0.0° |
| C15 | C14 | C16 | H14 | 0.6° | 0.0° |
| O3 | C15 | O2 | H5 | 0.0° | 0.0° |
| H1 | O4 | C17 | H15 | 58.1° | 57.4° |
| H3 | C5 | C18 | H16 | 125.9° | 146.5° |
| H4 | C6 | C7 | H7 | 67.0° | 65.7° |
| H4 | C6 | C7 | H8 | 173.3° | 174.3° |
| H4 | C6 | C17 | H15 | 171.3° | 146.3° |
| H7 | C7 | C8 | H9 | 86.2° | 180.0° |
| H7 | C7 | C8 | H10 | 155.6° | 60.1° |
| H8 | C7 | C8 | H9 | 33.4° | 60.0° |
| H8 | C7 | C8 | H10 | 84.9° | 180.0° |
| H11 | C11 | C12 | H12 | 2.4° | 0.0° |
| H12 | C12 | C13 | H13 | 2.1° | 0.1° |
| H15 | C17 | C18 | H16 | 25.4° | 0.1° |
| H16 | C18 | O5 | H17 | 57.6° | 57.3° |
