35O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C31 | sing | 1.43Å | 1.43Å | |
| O30 | C27 | sing | 1.36Å | 1.36Å | |
| C28 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| N23 | C21 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C19 | N18 | sing | 1.46Å | 1.47Å | |
| C3 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | N8 | sing | 1.47Å | 1.48Å | |
| N13 | C11 | sing | 1.37Å | 1.34Å | |
| N13 | C14 | sing | 1.36Å | 1.34Å | |
| N18 | C14 | sing | 1.37Å | 1.33Å | |
| N8 | C11 | sing | 1.35Å | 1.33Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.13Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.33Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.34Å | |
| N9 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.41Å | 1.33Å | Aromatic |
| C12 | C16 | sing | 1.47Å | 1.33Å | |
| N15 | C16 | sing | 1.34Å | 1.34Å | |
| C16 | O17 | doub | 1.22Å | 1.36Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N18 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O30 | C27 | 111.9° | 117.0° |
| O30 | C31 | H20 | 109.5° | 109.5° |
| O30 | C31 | H21 | 109.4° | 109.5° |
| O30 | C31 | H22 | 109.5° | 109.5° |
| O30 | C27 | C28 | 119.4° | 120.0° |
| O30 | C27 | C26 | 121.3° | 120.0° |
| C27 | C28 | C29 | 120.3° | 120.0° |
| C28 | C27 | C26 | 119.3° | 120.1° |
| C27 | C28 | H19 | 119.8° | 120.0° |
| C28 | C29 | C24 | 120.5° | 120.0° |
| C28 | C29 | H18 | 119.8° | 120.0° |
| C29 | C28 | H19 | 119.9° | 119.9° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H23 | 119.8° | 120.0° |
| C29 | C24 | C25 | 119.2° | 120.0° |
| C29 | C24 | N23 | 118.6° | 120.0° |
| C24 | C29 | H18 | 119.7° | 120.0° |
| C26 | C25 | C24 | 120.4° | 120.0° |
| C25 | C26 | H23 | 119.9° | 119.9° |
| C26 | C25 | H24 | 119.8° | 120.1° |
| C25 | C24 | N23 | 122.2° | 120.0° |
| C24 | C25 | H24 | 119.8° | 120.0° |
| C24 | N23 | C21 | 121.0° | 120.0° |
| C24 | N23 | H17 | 119.5° | 120.0° |
| C2 | C1 | C4 | 99.1° | 104.2° |
| C1 | C2 | C3 | 102.9° | 102.7° |
| C2 | C1 | H3 | 112.0° | 110.5° |
| C2 | C1 | H4 | 112.0° | 110.5° |
| C1 | C2 | H5 | 111.1° | 110.8° |
| C1 | C2 | H6 | 111.1° | 110.8° |
| C1 | C4 | C5 | 98.8° | 106.6° |
| C1 | C4 | H1 | 112.1° | 110.0° |
| C1 | C4 | H2 | 112.1° | 110.1° |
| C4 | C1 | H3 | 112.0° | 110.5° |
| C4 | C1 | H4 | 112.0° | 110.5° |
| N23 | C21 | O22 | 125.3° | 120.0° |
| N23 | C21 | C19 | 113.7° | 120.0° |
| C21 | N23 | H17 | 119.5° | 120.0° |
| C2 | C3 | C5 | 104.5° | 104.2° |
| C3 | C2 | H5 | 111.1° | 110.8° |
| C3 | C2 | H6 | 111.1° | 110.8° |
| C2 | C3 | H7 | 110.7° | 110.5° |
| C2 | C3 | H8 | 110.7° | 110.5° |
| O22 | C21 | C19 | 120.2° | 120.1° |
| C21 | C19 | C20 | 109.8° | 109.5° |
| C21 | C19 | N18 | 109.8° | 109.4° |
| C21 | C19 | H13 | 108.7° | 109.4° |
| C20 | C19 | N18 | 110.2° | 109.5° |
| C20 | C19 | H13 | 108.7° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C19 | C20 | H16 | 109.4° | 109.5° |
| C4 | C5 | C3 | 104.6° | 106.6° |
| C4 | C5 | N8 | 113.9° | 110.0° |
| C5 | C4 | H1 | 112.0° | 110.0° |
| C5 | C4 | H2 | 112.0° | 110.1° |
| C4 | C5 | H9 | 108.1° | 110.1° |
| C19 | N18 | C14 | 122.0° | 120.0° |
| C19 | N18 | H12 | 119.0° | 120.0° |
| N18 | C19 | H13 | 109.5° | 109.5° |
| C3 | C5 | N8 | 113.4° | 110.0° |
| C5 | C3 | H7 | 110.7° | 110.5° |
| C5 | C3 | H8 | 110.7° | 110.5° |
| C3 | C5 | H9 | 108.0° | 110.1° |
| C5 | N8 | C11 | 123.7° | 125.8° |
| C5 | N8 | N9 | 125.3° | 125.8° |
| N8 | C5 | H9 | 108.6° | 110.1° |
| C11 | N13 | C14 | 120.1° | 120.6° |
| N13 | C11 | N8 | 133.3° | 134.4° |
| N13 | C11 | C12 | 120.0° | 118.6° |
| C11 | N13 | H10 | 120.0° | 119.7° |
| N13 | C14 | N18 | 119.8° | 118.6° |
| N13 | C14 | N15 | 119.8° | 122.7° |
| C14 | N13 | H10 | 120.0° | 119.7° |
| N18 | C14 | N15 | 120.1° | 118.7° |
| C14 | N18 | H12 | 119.0° | 120.0° |
| C11 | N8 | N9 | 111.0° | 108.4° |
| N8 | C11 | C12 | 106.7° | 107.0° |
| N8 | N9 | C10 | 111.5° | 109.2° |
| C11 | C12 | C10 | 104.5° | 107.3° |
| C11 | C12 | C16 | 120.2° | 118.2° |
| C14 | N15 | C16 | 119.4° | 121.4° |
| N9 | C10 | C12 | 106.3° | 108.1° |
| N9 | C10 | H11 | 126.9° | 125.9° |
| C10 | C12 | C16 | 135.3° | 134.5° |
| C12 | C10 | H11 | 126.9° | 126.0° |
| C12 | C16 | N15 | 120.5° | 118.5° |
| C12 | C16 | O17 | 116.7° | 120.7° |
| N15 | C16 | O17 | 121.5° | 120.7° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C1 | H4 | 109.5° | 110.5° |
| H5 | C2 | H6 | 109.5° | 110.8° |
| H7 | C3 | H8 | 109.5° | 110.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H16 | 109.4° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H22 | 109.5° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | O30 | C27 | C28 | 179.0° | 180.0° |
| C31 | O30 | C27 | C26 | 2.9° | 0.0° |
| O30 | C31 | H20 | H21 | 120.0° | 120.0° |
| O30 | C31 | H20 | H22 | 120.0° | 120.0° |
| O30 | C31 | H21 | H22 | 120.0° | 120.0° |
| O30 | C27 | C28 | C26 | 178.1° | 180.0° |
| O30 | C27 | C28 | C29 | 179.0° | 180.0° |
| O30 | C27 | C26 | C25 | 178.7° | 179.9° |
| O30 | C27 | C28 | H19 | 1.0° | 0.0° |
| C27 | O30 | C31 | H20 | 180.0° | 180.0° |
| C27 | O30 | C31 | H21 | 60.0° | 59.9° |
| C27 | O30 | C31 | H22 | 60.0° | 60.0° |
| O30 | C27 | C26 | H23 | 1.3° | 0.0° |
| C27 | C28 | C29 | H19 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.0° | 0.0° |
| C28 | C27 | C26 | C25 | 0.6° | 0.1° |
| C27 | C28 | C29 | H18 | 180.0° | 179.9° |
| C28 | C27 | C26 | H23 | 179.4° | 180.0° |
| C29 | C28 | C27 | C26 | 0.9° | 0.0° |
| C28 | C29 | C24 | H18 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 1.2° | 0.0° |
| C28 | C29 | C24 | N23 | 177.6° | 179.7° |
| C27 | C26 | C25 | H23 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.6° | 0.1° |
| C26 | C27 | C28 | H19 | 179.1° | 180.0° |
| C27 | C26 | C25 | H24 | 179.4° | 179.8° |
| C29 | C24 | C25 | C26 | 1.4° | 0.0° |
| C29 | C24 | C25 | N23 | 178.7° | 179.8° |
| C29 | C24 | N23 | C21 | 179.0° | 146.9° |
| C29 | C24 | N23 | H17 | 1.0° | 33.0° |
| C24 | C29 | C28 | H19 | 180.0° | 180.0° |
| C29 | C24 | C25 | H24 | 178.6° | 179.7° |
| C26 | C25 | C24 | H24 | 180.0° | 179.7° |
| C26 | C25 | C24 | N23 | 177.2° | 179.7° |
| C25 | C24 | N23 | C21 | 0.3° | 33.3° |
| C25 | C24 | N23 | H17 | 179.7° | 146.7° |
| C25 | C24 | C29 | H18 | 178.8° | 179.9° |
| C24 | C25 | C26 | H23 | 179.4° | 180.0° |
| C24 | N23 | C21 | H17 | 180.0° | 180.0° |
| C24 | N23 | C21 | O22 | 10.8° | 5.3° |
| C24 | N23 | C21 | C19 | 179.4° | 174.7° |
| N23 | C24 | C29 | H18 | 2.4° | 0.3° |
| N23 | C24 | C25 | H24 | 2.8° | 0.0° |
| C2 | C1 | C4 | H3 | 118.3° | 118.7° |
| C2 | C1 | C4 | H4 | 118.3° | 118.7° |
| C1 | C2 | C3 | H5 | 119.0° | 118.3° |
| C1 | C2 | C3 | H6 | 118.9° | 118.3° |
| C2 | C1 | C4 | C5 | 53.7° | 23.6° |
| C1 | C2 | C3 | C5 | 20.7° | 38.0° |
| C2 | C1 | C4 | H1 | 171.9° | 95.7° |
| C2 | C1 | C4 | H2 | 64.5° | 142.9° |
| C2 | C1 | H3 | H4 | 124.9° | 122.6° |
| C1 | C2 | H5 | H6 | 123.0° | 123.3° |
| C1 | C2 | C3 | H7 | 139.9° | 80.8° |
| C1 | C2 | C3 | H8 | 98.5° | 156.6° |
| C4 | C1 | C2 | C3 | 46.4° | 37.9° |
| C1 | C4 | C5 | H1 | 118.2° | 119.3° |
| C1 | C4 | C5 | H2 | 118.3° | 119.3° |
| C1 | C4 | C5 | C3 | 41.3° | 0.0° |
| C1 | C4 | C5 | N8 | 165.7° | 119.3° |
| C1 | C4 | H1 | H2 | 125.0° | 121.4° |
| C4 | C1 | H3 | H4 | 124.8° | 122.7° |
| C4 | C1 | C2 | H5 | 72.5° | 156.3° |
| C4 | C1 | C2 | H6 | 165.3° | 80.4° |
| C1 | C4 | C5 | H9 | 73.6° | 119.3° |
| N23 | C21 | O22 | C19 | 169.2° | 180.0° |
| N23 | C21 | C19 | C20 | 119.6° | 60.0° |
| N23 | C21 | C19 | N18 | 119.1° | 180.0° |
| N23 | C21 | C19 | H13 | 0.8° | 60.0° |
| C2 | C3 | C5 | C4 | 12.9° | 23.7° |
| C2 | C3 | C5 | H7 | 119.2° | 118.7° |
| C2 | C3 | C5 | H8 | 119.2° | 118.7° |
| C2 | C3 | C5 | N8 | 137.6° | 142.9° |
| C3 | C2 | C1 | H3 | 71.9° | 80.8° |
| C3 | C2 | C1 | H4 | 164.7° | 156.6° |
| C3 | C2 | H5 | H6 | 123.0° | 123.3° |
| C2 | C3 | H7 | H8 | 122.3° | 122.6° |
| C2 | C3 | C5 | H9 | 102.0° | 95.7° |
| O22 | C21 | C19 | C20 | 50.7° | 120.0° |
| O22 | C21 | C19 | N18 | 70.6° | 0.1° |
| O22 | C21 | C19 | H13 | 169.6° | 120.0° |
| O22 | C21 | N23 | H17 | 169.2° | 174.7° |
| C21 | C19 | C20 | N18 | 121.1° | 120.0° |
| C21 | C19 | C20 | H13 | 118.8° | 120.0° |
| C21 | C19 | N18 | H13 | 119.4° | 119.9° |
| C21 | C19 | N18 | C14 | 70.0° | 155.0° |
| C21 | C19 | N18 | H12 | 110.0° | 25.1° |
| C21 | C19 | C20 | H14 | 180.0° | 180.0° |
| C21 | C19 | C20 | H15 | 60.0° | 60.0° |
| C21 | C19 | C20 | H16 | 60.0° | 60.0° |
| C19 | C21 | N23 | H17 | 0.6° | 5.3° |
| C20 | C19 | N18 | H13 | 119.6° | 120.1° |
| C20 | C19 | N18 | C14 | 168.9° | 85.0° |
| C20 | C19 | N18 | H12 | 11.1° | 94.9° |
| C19 | C20 | H14 | H15 | 120.0° | 120.0° |
| C19 | C20 | H14 | H16 | 120.0° | 120.0° |
| C19 | C20 | H15 | H16 | 120.0° | 120.1° |
| C4 | C5 | C3 | N8 | 124.7° | 119.2° |
| C4 | C5 | C3 | H9 | 114.9° | 119.3° |
| C4 | C5 | N8 | H9 | 120.4° | 121.4° |
| C4 | C5 | N8 | C11 | 114.0° | 120.0° |
| C4 | C5 | N8 | N9 | 67.9° | 59.7° |
| C5 | C4 | H1 | H2 | 124.9° | 121.4° |
| C5 | C4 | C1 | H3 | 64.6° | 95.1° |
| C5 | C4 | C1 | H4 | 172.0° | 142.2° |
| C4 | C5 | C3 | H7 | 106.3° | 95.0° |
| C4 | C5 | C3 | H8 | 132.1° | 142.4° |
| C19 | N18 | C14 | N13 | 0.0° | 180.0° |
| C19 | N18 | C14 | H12 | 180.0° | 179.9° |
| C19 | N18 | C14 | N15 | 174.1° | 0.1° |
| N18 | C19 | C20 | H14 | 58.9° | 60.0° |
| N18 | C19 | C20 | H15 | 178.9° | 180.0° |
| N18 | C19 | C20 | H16 | 61.1° | 60.0° |
| C3 | C5 | N8 | H9 | 120.1° | 121.4° |
| C3 | C5 | N8 | C11 | 126.5° | 122.8° |
| C3 | C5 | N8 | N9 | 51.6° | 57.4° |
| C3 | C5 | C4 | H1 | 159.6° | 119.3° |
| C3 | C5 | C4 | H2 | 76.9° | 119.3° |
| C5 | C3 | C2 | H5 | 98.3° | 156.3° |
| C5 | C3 | C2 | H6 | 139.6° | 80.3° |
| C5 | C3 | H7 | H8 | 122.3° | 122.6° |
| C5 | N8 | C11 | N13 | 0.9° | 0.0° |
| C5 | N8 | C11 | N9 | 178.4° | 179.8° |
| C5 | N8 | C11 | C12 | 178.0° | 180.0° |
| C5 | N8 | N9 | C10 | 177.8° | 180.0° |
| N8 | C5 | C4 | H1 | 76.1° | 121.5° |
| N8 | C5 | C4 | H2 | 47.5° | 0.1° |
| N8 | C5 | C3 | H7 | 18.4° | 24.2° |
| N8 | C5 | C3 | H8 | 103.2° | 98.4° |
| C11 | N13 | C14 | H10 | 180.0° | 179.9° |
| C11 | N13 | C14 | N18 | 174.3° | 180.0° |
| N13 | C11 | N8 | C12 | 178.9° | 180.0° |
| N13 | C11 | N8 | N9 | 179.2° | 179.8° |
| C11 | N13 | C14 | N15 | 0.2° | 0.1° |
| N13 | C11 | C12 | C10 | 179.0° | 179.9° |
| N13 | C11 | C12 | C16 | 0.1° | 0.0° |
| N13 | C14 | N18 | N15 | 174.1° | 179.9° |
| C14 | N13 | C11 | N8 | 178.9° | 180.0° |
| C14 | N13 | C11 | C12 | 0.1° | 0.0° |
| N13 | C14 | N15 | C16 | 0.1° | 0.1° |
| N13 | C14 | N18 | H12 | 180.0° | 0.1° |
| N18 | C14 | N15 | C16 | 174.0° | 180.0° |
| N18 | C14 | N13 | H10 | 5.7° | 0.1° |
| C14 | N18 | C19 | H13 | 49.3° | 35.1° |
| C11 | N8 | N9 | C10 | 0.5° | 0.2° |
| N8 | C11 | C12 | C10 | 0.0° | 0.1° |
| N8 | C11 | C12 | C16 | 178.9° | 180.0° |
| C11 | N8 | C5 | H9 | 6.4° | 1.4° |
| N8 | C11 | N13 | H10 | 1.1° | 0.0° |
| N9 | N8 | C11 | C12 | 0.3° | 0.2° |
| N8 | N9 | C10 | C12 | 0.5° | 0.1° |
| N9 | N8 | C5 | H9 | 171.7° | 178.9° |
| N8 | N9 | C10 | H11 | 179.4° | 180.0° |
| C11 | C12 | C10 | N9 | 0.3° | 0.0° |
| C11 | C12 | C10 | C16 | 178.7° | 179.8° |
| C11 | C12 | C16 | N15 | 0.4° | 0.0° |
| C11 | C12 | C16 | O17 | 167.3° | 180.0° |
| C12 | C11 | N13 | H10 | 179.9° | 180.0° |
| C11 | C12 | C10 | H11 | 179.7° | 179.8° |
| C14 | N15 | C16 | C12 | 0.3° | 0.1° |
| C14 | N15 | C16 | O17 | 166.7° | 180.0° |
| N15 | C14 | N13 | H10 | 179.9° | 180.0° |
| N15 | C14 | N18 | H12 | 5.9° | 180.0° |
| N9 | C10 | C12 | H11 | 180.0° | 179.8° |
| N9 | C10 | C12 | C16 | 179.0° | 179.8° |
| C10 | C12 | C16 | N15 | 178.9° | 179.9° |
| C10 | C12 | C16 | O17 | 11.2° | 0.2° |
| C12 | C16 | N15 | O17 | 167.1° | 179.9° |
| C16 | C12 | C10 | H11 | 1.0° | 0.0° |
| H1 | C4 | C1 | H3 | 53.7° | 145.7° |
| H1 | C4 | C1 | H4 | 69.8° | 23.0° |
| H1 | C4 | C5 | H9 | 44.7° | 0.0° |
| H2 | C4 | C1 | H3 | 177.2° | 24.3° |
| H2 | C4 | C1 | H4 | 53.8° | 98.4° |
| H2 | C4 | C5 | H9 | 168.2° | 121.4° |
| H3 | C1 | C2 | H5 | 169.2° | 37.6° |
| H3 | C1 | C2 | H6 | 47.1° | 160.9° |
| H4 | C1 | C2 | H5 | 45.8° | 85.0° |
| H4 | C1 | C2 | H6 | 76.4° | 38.3° |
| H5 | C2 | C3 | H7 | 21.0° | 37.6° |
| H5 | C2 | C3 | H8 | 142.5° | 85.0° |
| H6 | C2 | C3 | H7 | 101.2° | 160.9° |
| H6 | C2 | C3 | H8 | 20.4° | 38.3° |
| H7 | C3 | C5 | H9 | 138.8° | 145.6° |
| H8 | C3 | C5 | H9 | 17.2° | 23.0° |
| H12 | N18 | C19 | H13 | 130.7° | 145.0° |
| H13 | C19 | C20 | H14 | 61.2° | 60.0° |
| H13 | C19 | C20 | H15 | 58.8° | 59.9° |
| H13 | C19 | C20 | H16 | 178.8° | 180.0° |
| H14 | C20 | H15 | H16 | 120.0° | 119.9° |
| H18 | C29 | C28 | H19 | 0.0° | 0.0° |
| H20 | C31 | H21 | H22 | 120.0° | 120.0° |
| H23 | C26 | C25 | H24 | 0.6° | 0.3° |
