3R0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | N30 | sing | 1.40Å | 1.40Å | Aromatic |
| N28 | C27 | sing | 1.35Å | 1.34Å | Aromatic |
| N30 | C31 | doub | 1.31Å | 1.30Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | C26 | sing | 1.41Å | 1.41Å | Aromatic |
| C26 | C23 | sing | 1.48Å | 1.47Å | |
| C23 | N22 | sing | 1.37Å | 1.33Å | Aromatic |
| C23 | N24 | doub | 1.31Å | 1.36Å | Aromatic |
| N22 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| N24 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.41Å | |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| N15 | C13 | sing | 1.39Å | 1.41Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C8 | sing | 1.53Å | 1.55Å | |
| N14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| N14 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C9 | sing | 1.38Å | 1.40Å | |
| N6 | C7 | sing | 1.47Å | 1.49Å | |
| C9 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N30 | N28 | C27 | 109.4° | 108.4° |
| N28 | N30 | C31 | 108.0° | 108.8° |
| N30 | N28 | H21 | 125.3° | 125.8° |
| N28 | C27 | C26 | 106.5° | 107.4° |
| N28 | C27 | H20 | 126.8° | 126.2° |
| C27 | N28 | H21 | 125.3° | 125.8° |
| N30 | C31 | C26 | 108.2° | 108.1° |
| N30 | C31 | H22 | 125.9° | 125.9° |
| C27 | C26 | C31 | 107.9° | 107.3° |
| C27 | C26 | C23 | 128.7° | 126.3° |
| C26 | C27 | H20 | 126.8° | 126.4° |
| C31 | C26 | C23 | 123.4° | 126.4° |
| C26 | C31 | H22 | 125.9° | 126.0° |
| C26 | C23 | N22 | 130.4° | 125.1° |
| C26 | C23 | N24 | 118.2° | 125.1° |
| N22 | C23 | N24 | 111.1° | 109.9° |
| C23 | N22 | C19 | 107.7° | 107.2° |
| C23 | N22 | H18 | 126.2° | 126.4° |
| C23 | N24 | C18 | 107.5° | 109.7° |
| N22 | C19 | C20 | 136.3° | 134.8° |
| N22 | C19 | C18 | 107.5° | 106.0° |
| C19 | N22 | H18 | 126.2° | 126.4° |
| N24 | C18 | C19 | 106.2° | 107.3° |
| N24 | C18 | C17 | 132.9° | 134.5° |
| C20 | C19 | C18 | 116.1° | 119.2° |
| C19 | C20 | N21 | 120.9° | 120.5° |
| C19 | C20 | H17 | 119.5° | 119.7° |
| C19 | C18 | C17 | 120.9° | 118.2° |
| C20 | N21 | C16 | 124.1° | 122.2° |
| N21 | C20 | H17 | 119.6° | 119.8° |
| C18 | C17 | C16 | 119.5° | 118.7° |
| C18 | C17 | H16 | 120.3° | 120.6° |
| N21 | C16 | C17 | 118.4° | 121.1° |
| N21 | C16 | N15 | 119.9° | 119.4° |
| C17 | C16 | N15 | 121.7° | 119.4° |
| C16 | C17 | H16 | 120.2° | 120.7° |
| C16 | N15 | C13 | 127.7° | 120.0° |
| C16 | N15 | H15 | 116.2° | 120.0° |
| C1 | O2 | C3 | 115.5° | 114.0° |
| O2 | C1 | H12 | 109.5° | 109.4° |
| O2 | C1 | H13 | 109.5° | 109.5° |
| O2 | C1 | H14 | 109.5° | 109.5° |
| C5 | C4 | C3 | 110.2° | 109.2° |
| C4 | C5 | N6 | 109.4° | 109.5° |
| C5 | C4 | H1 | 109.3° | 109.5° |
| C5 | C4 | H2 | 109.3° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C3 | O2 | 110.2° | 109.5° |
| C4 | C3 | C8 | 112.2° | 109.2° |
| C3 | C4 | H1 | 109.3° | 109.5° |
| C3 | C4 | H2 | 109.3° | 109.5° |
| C4 | C3 | H11 | 107.6° | 109.5° |
| C5 | N6 | C9 | 113.6° | 111.0° |
| C5 | N6 | C7 | 112.0° | 111.2° |
| N6 | C5 | H3 | 109.5° | 109.4° |
| N6 | C5 | H4 | 109.5° | 109.5° |
| N15 | C13 | N14 | 124.1° | 120.5° |
| N15 | C13 | C12 | 118.9° | 120.5° |
| C13 | N15 | H15 | 116.2° | 120.0° |
| O2 | C3 | C8 | 110.2° | 109.5° |
| O2 | C3 | H11 | 109.0° | 109.5° |
| C3 | C8 | C7 | 111.8° | 109.3° |
| C3 | C8 | H8 | 108.9° | 109.5° |
| C3 | C8 | H9 | 108.9° | 109.6° |
| C8 | C3 | H11 | 107.6° | 109.6° |
| C13 | N14 | C9 | 122.0° | 120.6° |
| N14 | C13 | C12 | 117.0° | 119.0° |
| N14 | C9 | N6 | 119.7° | 119.1° |
| N14 | C9 | N10 | 120.7° | 121.7° |
| C13 | C12 | C11 | 120.3° | 118.5° |
| C13 | C12 | H10 | 119.9° | 120.8° |
| C9 | N6 | C7 | 115.7° | 111.1° |
| N6 | C9 | N10 | 119.6° | 119.2° |
| N6 | C7 | C8 | 110.7° | 109.5° |
| N6 | C7 | H6 | 109.1° | 109.5° |
| N6 | C7 | H7 | 109.2° | 109.4° |
| C9 | N10 | C11 | 121.5° | 121.0° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C7 | C8 | H9 | 108.9° | 109.5° |
| C12 | C11 | N10 | 118.4° | 119.3° |
| C12 | C11 | H5 | 120.8° | 120.4° |
| C11 | C12 | H10 | 119.8° | 120.7° |
| N10 | C11 | H5 | 120.8° | 120.4° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N30 | N28 | C27 | H21 | 180.0° | 179.7° |
| N30 | N28 | C27 | C26 | 0.4° | 0.0° |
| N28 | N30 | C31 | C26 | 0.1° | 0.5° |
| N30 | N28 | C27 | H20 | 179.6° | 180.0° |
| N28 | N30 | C31 | H22 | 179.9° | 180.0° |
| C27 | N28 | N30 | C31 | 0.3° | 0.3° |
| N28 | C27 | C26 | H20 | 180.0° | 180.0° |
| N28 | C27 | C26 | C31 | 0.3° | 0.3° |
| N28 | C27 | C26 | C23 | 179.2° | 180.0° |
| N30 | C31 | C26 | C27 | 0.1° | 0.5° |
| N30 | C31 | C26 | H22 | 180.0° | 179.5° |
| N30 | C31 | C26 | C23 | 179.0° | 179.8° |
| C31 | N30 | N28 | H21 | 179.7° | 180.0° |
| C27 | C26 | C31 | C23 | 178.9° | 179.7° |
| C27 | C26 | C23 | N22 | 23.3° | 180.0° |
| C27 | C26 | C23 | N24 | 163.1° | 0.3° |
| C26 | C27 | N28 | H21 | 179.6° | 179.7° |
| C27 | C26 | C31 | H22 | 179.9° | 180.0° |
| C31 | C26 | C23 | N22 | 155.4° | 0.4° |
| C31 | C26 | C23 | N24 | 18.2° | 179.9° |
| C31 | C26 | C27 | H20 | 179.7° | 179.8° |
| C26 | C23 | N22 | N24 | 173.9° | 179.8° |
| C26 | C23 | N22 | C19 | 174.6° | 180.0° |
| C26 | C23 | N24 | C18 | 175.9° | 179.9° |
| C26 | C23 | N22 | H18 | 5.4° | 0.0° |
| C23 | C26 | C27 | H20 | 0.8° | 0.1° |
| C23 | C26 | C31 | H22 | 1.0° | 0.3° |
| C23 | N22 | C19 | H18 | 180.0° | 180.0° |
| N22 | C23 | N24 | C18 | 1.2° | 0.1° |
| C23 | N22 | C19 | C20 | 178.0° | 180.0° |
| C23 | N22 | C19 | C18 | 0.0° | 0.2° |
| N24 | C23 | N22 | C19 | 0.7° | 0.2° |
| C23 | N24 | C18 | C19 | 1.1° | 0.0° |
| C23 | N24 | C18 | C17 | 178.0° | 179.9° |
| N24 | C23 | N22 | H18 | 179.3° | 179.8° |
| N22 | C19 | C18 | N24 | 0.7° | 0.2° |
| N22 | C19 | C20 | C18 | 177.9° | 179.8° |
| N22 | C19 | C20 | N21 | 178.8° | 180.0° |
| N22 | C19 | C18 | C17 | 178.6° | 179.8° |
| N22 | C19 | C20 | H17 | 1.2° | 0.2° |
| N24 | C18 | C19 | C20 | 179.2° | 180.0° |
| N24 | C18 | C19 | C17 | 179.3° | 180.0° |
| N24 | C18 | C17 | C16 | 178.6° | 180.0° |
| N24 | C18 | C17 | H16 | 1.4° | 0.0° |
| C19 | C20 | N21 | H17 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C20 | N21 | C16 | 2.1° | 0.6° |
| C20 | C19 | N22 | H18 | 2.0° | 0.0° |
| C18 | C19 | C20 | N21 | 0.9° | 0.2° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | C17 | H16 | 179.6° | 179.9° |
| C18 | C19 | C20 | H17 | 179.1° | 180.0° |
| C18 | C19 | N22 | H18 | 180.0° | 179.8° |
| C20 | N21 | C16 | C17 | 2.4° | 0.6° |
| C20 | N21 | C16 | N15 | 177.3° | 179.7° |
| C18 | C17 | C16 | N21 | 1.5° | 0.3° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 178.1° | 180.0° |
| N21 | C16 | C17 | N15 | 179.7° | 179.7° |
| N21 | C16 | N15 | C13 | 172.3° | 4.9° |
| N21 | C16 | N15 | H15 | 7.7° | 175.1° |
| N21 | C16 | C17 | H16 | 178.5° | 179.8° |
| C16 | N21 | C20 | H17 | 177.9° | 179.7° |
| C17 | C16 | N15 | C13 | 7.4° | 174.8° |
| C17 | C16 | N15 | H15 | 172.6° | 5.2° |
| C16 | N15 | C13 | H15 | 180.0° | 180.0° |
| C16 | N15 | C13 | N14 | 10.7° | 5.3° |
| C16 | N15 | C13 | C12 | 172.2° | 174.7° |
| N15 | C16 | C17 | H16 | 1.9° | 0.1° |
| C1 | O2 | C3 | C4 | 103.0° | 150.0° |
| C1 | O2 | C3 | C8 | 132.6° | 90.3° |
| C1 | O2 | C3 | H11 | 14.8° | 29.9° |
| O2 | C1 | H12 | H13 | 120.0° | 119.9° |
| O2 | C1 | H12 | H14 | 120.0° | 120.0° |
| O2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C5 | C4 | C3 | H1 | 120.1° | 119.9° |
| C5 | C4 | C3 | H2 | 120.1° | 119.9° |
| C4 | C5 | N6 | H3 | 120.0° | 120.0° |
| C4 | C5 | N6 | H4 | 120.0° | 120.0° |
| C5 | C4 | C3 | O2 | 175.0° | 177.6° |
| C5 | C4 | C3 | C8 | 51.9° | 57.7° |
| C4 | C5 | N6 | C9 | 163.3° | 174.1° |
| C4 | C5 | N6 | C7 | 63.3° | 61.7° |
| C5 | C4 | H1 | H2 | 119.6° | 120.2° |
| C4 | C5 | H3 | H4 | 120.1° | 120.0° |
| C5 | C4 | C3 | H11 | 66.3° | 62.3° |
| C3 | C4 | C5 | N6 | 58.2° | 59.2° |
| C4 | C3 | O2 | C8 | 124.3° | 119.7° |
| C4 | C3 | O2 | H11 | 117.8° | 120.1° |
| C4 | C3 | C8 | H11 | 118.1° | 119.9° |
| C4 | C3 | C8 | C7 | 48.7° | 57.7° |
| C3 | C4 | H1 | H2 | 119.7° | 120.1° |
| C3 | C4 | C5 | H3 | 61.8° | 60.8° |
| C3 | C4 | C5 | H4 | 178.1° | 179.2° |
| C4 | C3 | C8 | H8 | 71.6° | 177.6° |
| C4 | C3 | C8 | H9 | 169.0° | 62.3° |
| C5 | N6 | C9 | N14 | 33.3° | 180.0° |
| C5 | N6 | C9 | C7 | 131.7° | 124.2° |
| C5 | N6 | C9 | N10 | 148.5° | 0.0° |
| C5 | N6 | C7 | C8 | 59.8° | 61.7° |
| N6 | C5 | C4 | H1 | 62.0° | 60.7° |
| N6 | C5 | C4 | H2 | 178.3° | 179.1° |
| N6 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | N6 | C7 | H6 | 60.4° | 178.2° |
| C5 | N6 | C7 | H7 | 180.0° | 58.3° |
| N15 | C13 | N14 | C12 | 177.1° | 180.0° |
| N15 | C13 | N14 | C9 | 177.4° | 179.8° |
| N15 | C13 | C12 | C11 | 179.1° | 180.0° |
| N15 | C13 | C12 | H10 | 0.9° | 0.0° |
| O2 | C3 | C8 | H11 | 118.7° | 120.2° |
| O2 | C3 | C8 | C7 | 171.9° | 177.6° |
| O2 | C3 | C4 | H1 | 54.9° | 57.6° |
| O2 | C3 | C4 | H2 | 64.9° | 62.5° |
| O2 | C3 | C8 | H8 | 51.6° | 62.5° |
| O2 | C3 | C8 | H9 | 67.8° | 57.6° |
| C3 | O2 | C1 | H12 | 180.0° | 180.0° |
| C3 | O2 | C1 | H13 | 60.0° | 60.1° |
| C3 | O2 | C1 | H14 | 60.0° | 60.0° |
| C3 | C8 | C7 | N6 | 51.6° | 59.2° |
| C3 | C8 | C7 | H8 | 120.3° | 120.0° |
| C3 | C8 | C7 | H9 | 120.3° | 120.1° |
| C8 | C3 | C4 | H1 | 68.2° | 62.3° |
| C8 | C3 | C4 | H2 | 172.0° | 177.6° |
| C3 | C8 | C7 | H6 | 68.6° | 179.2° |
| C3 | C8 | C7 | H7 | 171.8° | 60.8° |
| C3 | C8 | H8 | H9 | 118.9° | 120.2° |
| C13 | N14 | C9 | N6 | 179.8° | 179.8° |
| C13 | N14 | C9 | N10 | 1.6° | 0.2° |
| N14 | C13 | C12 | C11 | 1.8° | 0.0° |
| N14 | C13 | C12 | H10 | 178.2° | 180.0° |
| N14 | C13 | N15 | H15 | 169.2° | 174.7° |
| C9 | N14 | C13 | C12 | 0.3° | 0.2° |
| N14 | C9 | N6 | N10 | 178.2° | 180.0° |
| N14 | C9 | N6 | C7 | 165.0° | 55.8° |
| N14 | C9 | N10 | C11 | 2.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 1.5° | 0.2° |
| C13 | C12 | C11 | H5 | 178.5° | 180.0° |
| C12 | C13 | N15 | H15 | 7.8° | 5.3° |
| C9 | N6 | C7 | C8 | 167.8° | 174.2° |
| N6 | C9 | N10 | C11 | 179.8° | 180.0° |
| C9 | N6 | C5 | H3 | 76.7° | 65.9° |
| C9 | N6 | C5 | H4 | 43.3° | 54.1° |
| C9 | N6 | C7 | H6 | 72.0° | 54.1° |
| C9 | N6 | C7 | H7 | 47.6° | 65.8° |
| C7 | N6 | C9 | N10 | 16.9° | 124.2° |
| N6 | C7 | C8 | H6 | 120.2° | 120.0° |
| N6 | C7 | C8 | H7 | 120.2° | 120.0° |
| C7 | N6 | C5 | H3 | 56.7° | 58.3° |
| C7 | N6 | C5 | H4 | 176.7° | 178.3° |
| N6 | C7 | H6 | H7 | 119.4° | 119.9° |
| N6 | C7 | C8 | H8 | 68.8° | 179.2° |
| N6 | C7 | C8 | H9 | 171.9° | 60.9° |
| C9 | N10 | C11 | C12 | 0.4° | 0.2° |
| C9 | N10 | C11 | H5 | 179.5° | 180.0° |
| C8 | C7 | H6 | H7 | 119.4° | 120.0° |
| C7 | C8 | H8 | H9 | 119.0° | 120.0° |
| C7 | C8 | C3 | H11 | 69.4° | 62.2° |
| C12 | C11 | N10 | H5 | 180.0° | 179.8° |
| N10 | C11 | C12 | H10 | 178.5° | 179.8° |
| H1 | C4 | C5 | H3 | 178.1° | 179.3° |
| H1 | C4 | C5 | H4 | 58.0° | 59.3° |
| H1 | C4 | C3 | H11 | 173.6° | 177.8° |
| H2 | C4 | C5 | H3 | 58.3° | 59.1° |
| H2 | C4 | C5 | H4 | 61.8° | 60.9° |
| H2 | C4 | C3 | H11 | 53.8° | 57.6° |
| H5 | C11 | C12 | H10 | 1.5° | 0.0° |
| H6 | C7 | C8 | H8 | 171.1° | 60.8° |
| H6 | C7 | C8 | H9 | 51.7° | 59.2° |
| H7 | C7 | C8 | H8 | 51.4° | 59.2° |
| H7 | C7 | C8 | H9 | 67.9° | 179.2° |
| H8 | C8 | C3 | H11 | 170.3° | 57.7° |
| H9 | C8 | C3 | H11 | 50.9° | 177.8° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H20 | C27 | N28 | H21 | 0.4° | 0.3° |
