3XN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
| C12 | N | sing | 1.37Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| N | C9 | sing | 1.40Å | 1.43Å | |
| N | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| O7 | N1 | sing | 1.22Å | 1.22Å | |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O5 | sing | 1.36Å | 1.38Å | |
| C18 | N1 | sing | 1.48Å | 1.50Å | |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| O5 | C | sing | 1.43Å | 1.37Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C | O | sing | 1.43Å | 1.39Å | |
| N1 | O6 | doub | 1.22Å | 1.23Å | |
| C1 | O4 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O | C4 | sing | 1.43Å | 1.43Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.43Å | 1.41Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 107.3° | 107.0° |
| C13 | C12 | N | 108.1° | 109.9° |
| C13 | C12 | H12 | 125.9° | 125.0° |
| C12 | C13 | H13 | 126.3° | 126.5° |
| C13 | C14 | C19 | 132.7° | 134.1° |
| C13 | C14 | C15 | 107.2° | 106.1° |
| C14 | C13 | H13 | 126.3° | 126.5° |
| C12 | N | C9 | 123.8° | 125.1° |
| C12 | N | C15 | 110.0° | 109.9° |
| N | C12 | H12 | 126.0° | 125.0° |
| C19 | C14 | C15 | 120.0° | 119.9° |
| C14 | C19 | C18 | 117.9° | 119.8° |
| C14 | C19 | H19 | 121.1° | 120.1° |
| C14 | C15 | N | 107.4° | 107.1° |
| C14 | C15 | C16 | 120.6° | 119.4° |
| C9 | N | C15 | 126.2° | 125.1° |
| N | C9 | C8 | 120.8° | 120.0° |
| N | C9 | C10 | 119.2° | 120.0° |
| N | C15 | C16 | 131.9° | 133.5° |
| C19 | C18 | N1 | 119.3° | 119.8° |
| C19 | C18 | C17 | 122.5° | 120.5° |
| C18 | C19 | H19 | 121.0° | 120.1° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C7 | C6 | 117.7° | 120.0° |
| C8 | C7 | H7 | 121.1° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.0° | 119.7° |
| C15 | C16 | H16 | 120.5° | 120.1° |
| C7 | C6 | C11 | 121.7° | 120.0° |
| C7 | C6 | O5 | 122.2° | 120.0° |
| C6 | C7 | H7 | 121.1° | 120.0° |
| C10 | C11 | C6 | 120.8° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C10 | C11 | H11 | 119.6° | 119.9° |
| O7 | N1 | C18 | 119.2° | 120.0° |
| O7 | N1 | O6 | 123.2° | 120.0° |
| C11 | C6 | O5 | 116.0° | 120.0° |
| C6 | C11 | H11 | 119.6° | 120.0° |
| C6 | O5 | C | 122.1° | 117.0° |
| N1 | C18 | C17 | 118.2° | 119.7° |
| C18 | N1 | O6 | 117.5° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.7° |
| C18 | C17 | H17 | 120.0° | 119.7° |
| O5 | C | C1 | 106.1° | 109.5° |
| O5 | C | O | 115.0° | 109.5° |
| O5 | C | H | 108.3° | 109.5° |
| C16 | C17 | H17 | 120.0° | 119.6° |
| C17 | C16 | H16 | 120.5° | 120.2° |
| C1 | C | O | 112.5° | 109.5° |
| C | C1 | O4 | 108.9° | 109.5° |
| C | C1 | C2 | 108.2° | 109.2° |
| C1 | C | H | 106.6° | 109.5° |
| C | C1 | H1 | 109.6° | 109.6° |
| C | O | C4 | 111.7° | 114.1° |
| O | C | H | 108.0° | 109.5° |
| O4 | C1 | C2 | 110.2° | 109.5° |
| C1 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C1 | H1 | 110.6° | 109.5° |
| C1 | C2 | O3 | 110.8° | 109.5° |
| C1 | C2 | C3 | 110.4° | 109.0° |
| C1 | C2 | H2 | 108.2° | 109.6° |
| C2 | C1 | H1 | 109.3° | 109.6° |
| O | C4 | C3 | 109.8° | 109.4° |
| O | C4 | C5 | 106.5° | 109.5° |
| O | C4 | H4 | 109.8° | 109.5° |
| O3 | C2 | C3 | 109.5° | 109.6° |
| C2 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C2 | H2 | 109.6° | 109.6° |
| C2 | C3 | C4 | 110.1° | 109.2° |
| C2 | C3 | O2 | 108.5° | 109.6° |
| C2 | C3 | H3 | 108.9° | 109.6° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C4 | C3 | O2 | 110.0° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.4° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | C5 | O1 | 111.6° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C4 | C5 | H52 | 108.9° | 109.5° |
| C4 | C5 | H51 | 108.9° | 109.5° |
| O2 | C3 | H3 | 110.5° | 109.5° |
| C3 | O2 | HO2 | 109.5° | 114.0° |
| O1 | C5 | H52 | 109.0° | 109.5° |
| O1 | C5 | H51 | 108.9° | 109.5° |
| C5 | O1 | HO1 | 109.5° | 114.0° |
| H52 | C5 | H51 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | N | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | C19 | 175.1° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | C12 | N | C9 | 178.3° | 179.7° |
| C13 | C12 | N | C15 | 0.8° | 0.1° |
| C14 | C13 | C12 | N | 1.0° | 0.0° |
| C13 | C14 | C19 | C15 | 175.5° | 180.0° |
| C13 | C14 | C15 | N | 0.3° | 0.0° |
| C13 | C14 | C19 | C18 | 175.1° | 180.0° |
| C13 | C14 | C15 | C16 | 176.6° | 179.9° |
| C14 | C13 | C12 | H12 | 179.0° | 179.8° |
| C13 | C14 | C19 | H19 | 4.9° | 0.0° |
| C12 | N | C15 | C14 | 0.3° | 0.0° |
| C12 | N | C9 | C15 | 179.0° | 179.6° |
| C12 | N | C9 | C8 | 37.0° | 49.9° |
| C12 | N | C9 | C10 | 144.1° | 130.0° |
| C12 | N | C15 | C16 | 175.4° | 179.9° |
| N | C12 | C13 | H13 | 179.0° | 180.0° |
| C19 | C14 | C15 | N | 176.2° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C19 | C18 | N1 | 179.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C14 | C13 | H13 | 4.9° | 0.0° |
| C14 | C15 | N | C9 | 178.8° | 179.7° |
| C14 | C15 | N | C16 | 175.7° | 179.9° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C14 | C13 | H13 | 179.2° | 180.0° |
| C15 | C14 | C19 | H19 | 179.6° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| N | C9 | C8 | C10 | 178.9° | 180.0° |
| N | C9 | C8 | C7 | 178.2° | 180.0° |
| C9 | N | C15 | C16 | 5.5° | 0.4° |
| N | C9 | C10 | C11 | 178.4° | 179.9° |
| N | C9 | C8 | H8 | 1.9° | 0.0° |
| N | C9 | C10 | H10 | 1.6° | 0.0° |
| C9 | N | C12 | H12 | 1.7° | 0.1° |
| C15 | N | C9 | C8 | 144.0° | 129.7° |
| C15 | N | C9 | C10 | 34.9° | 50.3° |
| N | C15 | C16 | C17 | 174.8° | 179.9° |
| C15 | N | C12 | H12 | 179.2° | 179.7° |
| N | C15 | C16 | H16 | 5.2° | 0.1° |
| C19 | C18 | N1 | O7 | 14.5° | 0.2° |
| C19 | C18 | N1 | C17 | 179.5° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | N1 | O6 | 165.6° | 179.9° |
| C19 | C18 | C17 | H17 | 179.9° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.2° | 0.0° |
| C8 | C7 | C6 | O5 | 177.7° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H8 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.0° |
| C7 | C6 | C11 | O5 | 177.7° | 179.7° |
| C7 | C6 | O5 | C | 13.2° | 0.3° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C11 | H11 | 179.6° | 179.8° |
| C10 | C11 | C6 | H11 | 180.0° | 179.8° |
| C10 | C11 | C6 | O5 | 178.1° | 179.7° |
| O7 | N1 | C18 | O6 | 179.9° | 179.9° |
| O7 | N1 | C18 | C17 | 166.0° | 180.0° |
| C11 | C6 | O5 | C | 169.2° | 180.0° |
| C11 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C11 | C10 | H10 | 179.9° | 180.0° |
| C6 | O5 | C | C1 | 179.6° | 170.0° |
| C6 | O5 | C | O | 54.5° | 70.0° |
| O5 | C6 | C7 | H7 | 2.3° | 0.3° |
| O5 | C6 | C11 | H11 | 1.9° | 0.1° |
| C6 | O5 | C | H | 66.3° | 50.0° |
| N1 | C18 | C17 | C16 | 179.4° | 180.0° |
| N1 | C18 | C19 | H19 | 1.0° | 0.0° |
| N1 | C18 | C17 | H17 | 0.6° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | N1 | O6 | 13.9° | 0.1° |
| C17 | C18 | C19 | H19 | 179.5° | 179.9° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| O5 | C | C1 | O | 126.6° | 120.0° |
| O5 | C | C1 | H | 115.2° | 120.0° |
| O5 | C | O | H | 121.0° | 120.0° |
| O5 | C | C1 | O4 | 172.3° | 177.7° |
| O5 | C | C1 | C2 | 67.9° | 62.4° |
| O5 | C | O | C4 | 58.1° | 58.8° |
| O5 | C | C1 | H1 | 51.2° | 57.6° |
| C1 | C | O | H | 117.4° | 120.0° |
| C | C1 | O4 | C2 | 118.5° | 119.7° |
| C | C1 | O4 | H1 | 120.5° | 120.1° |
| C | C1 | C2 | H1 | 119.2° | 120.0° |
| C1 | C | O | C4 | 63.6° | 61.2° |
| C | C1 | C2 | O3 | 174.8° | 176.8° |
| C | C1 | C2 | C3 | 53.2° | 56.9° |
| C | C1 | O4 | HO4 | 180.0° | 60.0° |
| C | C1 | C2 | H2 | 65.1° | 63.0° |
| O | C | C1 | O4 | 61.1° | 62.3° |
| O | C | C1 | C2 | 58.7° | 57.6° |
| C | O | C4 | C3 | 60.6° | 61.1° |
| C | O | C4 | C5 | 176.2° | 178.9° |
| C | O | C4 | H4 | 58.6° | 58.8° |
| O | C | C1 | H1 | 177.8° | 177.6° |
| O4 | C1 | C2 | H1 | 121.8° | 120.1° |
| O4 | C1 | C2 | O3 | 55.8° | 56.9° |
| O4 | C1 | C2 | C3 | 65.7° | 63.0° |
| O4 | C1 | C | H | 57.1° | 57.7° |
| O4 | C1 | C2 | H2 | 176.0° | 177.1° |
| C1 | C2 | O3 | C3 | 122.1° | 119.6° |
| C1 | C2 | O3 | H2 | 119.4° | 120.2° |
| C1 | C2 | C3 | H2 | 118.3° | 119.9° |
| C1 | C2 | C3 | C4 | 53.1° | 56.9° |
| C1 | C2 | C3 | O2 | 173.5° | 176.9° |
| C1 | C2 | O3 | HO3 | 180.0° | 60.5° |
| C2 | C1 | O4 | HO4 | 61.5° | 179.7° |
| C2 | C1 | C | H | 176.9° | 177.6° |
| C1 | C2 | C3 | H3 | 66.2° | 63.0° |
| O | C4 | C3 | C2 | 55.4° | 57.6° |
| O | C4 | C3 | C5 | 119.0° | 120.0° |
| O | C4 | C3 | H4 | 119.9° | 120.0° |
| O | C4 | C5 | H4 | 118.2° | 120.1° |
| O | C4 | C3 | O2 | 174.9° | 177.5° |
| O | C4 | C5 | O1 | 62.2° | 65.1° |
| O | C4 | C5 | H52 | 58.1° | 174.9° |
| O | C4 | C5 | H51 | 177.5° | 55.0° |
| C4 | O | C | H | 179.0° | 178.8° |
| O | C4 | C3 | H3 | 64.0° | 62.4° |
| O3 | C2 | C3 | H2 | 119.4° | 120.2° |
| O3 | C2 | C3 | C4 | 175.4° | 176.8° |
| O3 | C2 | C3 | O2 | 64.2° | 63.3° |
| O3 | C2 | C3 | H3 | 56.1° | 56.9° |
| O3 | C2 | C1 | H1 | 66.0° | 63.2° |
| C2 | C3 | C4 | O2 | 119.5° | 120.0° |
| C2 | C3 | C4 | H3 | 119.3° | 119.9° |
| C2 | C3 | C4 | C5 | 174.4° | 177.6° |
| C2 | C3 | O2 | H3 | 119.4° | 120.2° |
| C3 | C2 | O3 | HO3 | 57.9° | 180.0° |
| C2 | C3 | C4 | H4 | 64.6° | 62.4° |
| C2 | C3 | O2 | HO2 | 180.0° | 60.3° |
| C3 | C2 | C1 | H1 | 172.5° | 176.9° |
| C3 | C4 | C5 | H4 | 120.8° | 120.0° |
| C4 | C3 | O2 | H3 | 120.2° | 120.1° |
| C3 | C4 | C5 | O1 | 58.8° | 175.0° |
| C3 | C4 | C5 | H52 | 179.1° | 54.9° |
| C3 | C4 | C5 | H51 | 61.5° | 65.0° |
| C4 | C3 | O2 | HO2 | 59.6° | 180.0° |
| C4 | C3 | C2 | H2 | 65.2° | 63.0° |
| C5 | C4 | C3 | O2 | 66.1° | 62.4° |
| C4 | C5 | O1 | H52 | 120.3° | 120.0° |
| C4 | C5 | O1 | H51 | 120.3° | 120.0° |
| C4 | C5 | H52 | H51 | 119.0° | 120.0° |
| C4 | C5 | O1 | HO1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 55.1° | 57.7° |
| O2 | C3 | C4 | H4 | 54.9° | 57.6° |
| O2 | C3 | C2 | H2 | 55.2° | 56.9° |
| O1 | C5 | C4 | H4 | 179.6° | 55.0° |
| O1 | C5 | H52 | H51 | 119.0° | 120.0° |
| HO3 | O3 | C2 | H2 | 60.7° | 59.8° |
| H4 | C4 | C5 | H52 | 60.1° | 65.0° |
| H4 | C4 | C5 | H51 | 59.3° | 175.0° |
| H4 | C4 | C3 | H3 | 176.1° | 177.7° |
| H52 | C5 | O1 | HO1 | 59.7° | 60.0° |
| H51 | C5 | O1 | HO1 | 59.7° | 60.0° |
| HO4 | O4 | C1 | H1 | 59.5° | 60.2° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H12 | C12 | C13 | H13 | 1.0° | 0.2° |
| H17 | C17 | C16 | H16 | 0.4° | 0.1° |
| H | C | C1 | H1 | 64.1° | 62.4° |
| H3 | C3 | O2 | HO2 | 60.6° | 59.9° |
| H3 | C3 | C2 | H2 | 175.5° | 177.1° |
| H2 | C2 | C1 | H1 | 54.2° | 57.1° |
