C87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N27 | C26 | trip | 1.14Å | 1.14Å | |
| C26 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | N24 | sing | 1.47Å | 1.46Å | |
| O23 | C22 | doub | 1.22Å | 1.23Å | |
| N24 | C22 | sing | 1.35Å | 1.34Å | |
| C22 | C19 | sing | 1.48Å | 1.50Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C31 | sing | 1.53Å | 1.49Å | |
| C9 | N8 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | O30 | sing | 1.43Å | 1.41Å | |
| N13 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| O30 | C29 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | N7 | sing | 1.38Å | 1.35Å | |
| N8 | C4 | sing | 1.40Å | 1.40Å | |
| N8 | C28 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N7 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N24 | H1 | sing | 0.97Å | 1.00Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C26 | C25 | 177.4° | 180.0° |
| C26 | C25 | N24 | 110.7° | 109.5° |
| C26 | C25 | H2 | 109.2° | 109.5° |
| C26 | C25 | H3 | 109.2° | 109.4° |
| C25 | N24 | C22 | 121.2° | 120.0° |
| C25 | N24 | H1 | 119.4° | 120.0° |
| N24 | C25 | H2 | 109.2° | 109.5° |
| N24 | C25 | H3 | 109.1° | 109.5° |
| O23 | C22 | N24 | 122.1° | 120.1° |
| O23 | C22 | C19 | 120.3° | 120.0° |
| N24 | C22 | C19 | 117.6° | 120.0° |
| C22 | N24 | H1 | 119.4° | 120.0° |
| C22 | C19 | C20 | 122.9° | 120.1° |
| C22 | C19 | C18 | 118.7° | 120.0° |
| C20 | C19 | C18 | 118.2° | 119.9° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C19 | C20 | H7 | 119.6° | 119.9° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C19 | C18 | H4 | 119.6° | 120.0° |
| C20 | C21 | C16 | 121.4° | 120.0° |
| C20 | C21 | H6 | 119.3° | 120.0° |
| C21 | C20 | H7 | 119.5° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.0° |
| C17 | C18 | H4 | 119.6° | 120.1° |
| C18 | C17 | H5 | 119.3° | 120.0° |
| C21 | C16 | C17 | 117.4° | 120.0° |
| C21 | C16 | C12 | 120.8° | 120.0° |
| C16 | C21 | H6 | 119.3° | 120.0° |
| C17 | C16 | C12 | 121.6° | 120.0° |
| C16 | C17 | H5 | 119.3° | 120.0° |
| C16 | C12 | C11 | 122.5° | 120.5° |
| C16 | C12 | N13 | 116.3° | 120.5° |
| C11 | C12 | N13 | 121.1° | 119.0° |
| C12 | C11 | C10 | 116.9° | 118.4° |
| C12 | C11 | H8 | 121.6° | 120.8° |
| C12 | N13 | C14 | 116.7° | 120.5° |
| C31 | C9 | N8 | 109.3° | 109.3° |
| C9 | C31 | O30 | 110.7° | 109.2° |
| C9 | C31 | H19 | 109.2° | 109.6° |
| C9 | C31 | H20 | 109.2° | 109.6° |
| C31 | C9 | H21 | 109.5° | 109.5° |
| C31 | C9 | H22 | 109.5° | 109.6° |
| C9 | N8 | C4 | 119.7° | 111.0° |
| C9 | N8 | C28 | 112.8° | 110.7° |
| N8 | C9 | H21 | 109.5° | 109.5° |
| N8 | C9 | H22 | 109.5° | 109.5° |
| C11 | C10 | N15 | 123.9° | 119.3° |
| C10 | C11 | H8 | 121.6° | 120.8° |
| C11 | C10 | H9 | 118.0° | 120.3° |
| C31 | O30 | C29 | 109.7° | 113.7° |
| O30 | C31 | H19 | 109.1° | 109.5° |
| O30 | C31 | H20 | 109.1° | 109.5° |
| N13 | C14 | N15 | 126.6° | 121.7° |
| N13 | C14 | N7 | 120.1° | 119.1° |
| O30 | C29 | C28 | 110.9° | 109.2° |
| O30 | C29 | H17 | 109.1° | 109.5° |
| O30 | C29 | H18 | 109.1° | 109.5° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C6 | C5 | H13 | 119.7° | 120.0° |
| C5 | C6 | H14 | 119.8° | 120.0° |
| C5 | C4 | N8 | 120.5° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.0° |
| C4 | C5 | H13 | 119.7° | 120.0° |
| C10 | N15 | C14 | 114.8° | 121.0° |
| N15 | C10 | H9 | 118.1° | 120.4° |
| C6 | C1 | N7 | 121.5° | 120.0° |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C1 | C6 | H14 | 119.8° | 120.0° |
| N15 | C14 | N7 | 113.0° | 119.1° |
| C14 | N7 | C1 | 129.8° | 120.0° |
| C14 | N7 | H10 | 115.1° | 120.0° |
| C4 | N8 | C28 | 120.0° | 111.0° |
| N8 | C4 | C3 | 121.0° | 120.0° |
| N8 | C28 | C29 | 109.4° | 109.3° |
| N8 | C28 | H15 | 109.5° | 109.5° |
| N8 | C28 | H16 | 109.5° | 109.5° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H12 | 119.6° | 120.0° |
| N7 | C1 | C2 | 119.1° | 120.0° |
| C1 | N7 | H10 | 115.1° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | H11 | 119.8° | 120.0° |
| C29 | C28 | H15 | 109.5° | 109.5° |
| C29 | C28 | H16 | 109.5° | 109.5° |
| C28 | C29 | H17 | 109.2° | 109.6° |
| C28 | C29 | H18 | 109.1° | 109.5° |
| C3 | C2 | H11 | 119.8° | 120.0° |
| C2 | C3 | H12 | 119.7° | 120.0° |
| H2 | C25 | H3 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.4° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.6° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C26 | C25 | N24 | 17.9° | 6.3° |
| N27 | C26 | C25 | H2 | 102.3° | 113.7° |
| N27 | C26 | C25 | H3 | 138.1° | 126.4° |
| C26 | C25 | N24 | H2 | 120.2° | 120.0° |
| C26 | C25 | N24 | H3 | 120.2° | 120.0° |
| C26 | C25 | N24 | C22 | 78.6° | 180.0° |
| C26 | C25 | N24 | H1 | 101.4° | 0.0° |
| C26 | C25 | H2 | H3 | 119.5° | 120.0° |
| C25 | N24 | C22 | O23 | 7.7° | 0.1° |
| C25 | N24 | C22 | H1 | 180.0° | 180.0° |
| C25 | N24 | C22 | C19 | 171.4° | 179.7° |
| N24 | C25 | H2 | H3 | 119.4° | 120.0° |
| O23 | C22 | N24 | C19 | 179.1° | 179.7° |
| O23 | C22 | C19 | C20 | 169.3° | 0.0° |
| O23 | C22 | C19 | C18 | 4.7° | 179.7° |
| O23 | C22 | N24 | H1 | 172.3° | 180.0° |
| N24 | C22 | C19 | C20 | 9.8° | 179.7° |
| N24 | C22 | C19 | C18 | 176.2° | 0.0° |
| C22 | N24 | C25 | H2 | 41.6° | 60.0° |
| C22 | N24 | C25 | H3 | 161.2° | 60.0° |
| C22 | C19 | C20 | C18 | 174.1° | 179.7° |
| C22 | C19 | C20 | C21 | 173.4° | 179.6° |
| C22 | C19 | C18 | C17 | 172.3° | 180.0° |
| C19 | C22 | N24 | H1 | 8.6° | 0.3° |
| C22 | C19 | C18 | H4 | 7.7° | 0.0° |
| C22 | C19 | C20 | H7 | 6.7° | 0.0° |
| C19 | C20 | C21 | H7 | 180.0° | 179.6° |
| C20 | C19 | C18 | C17 | 2.1° | 0.3° |
| C19 | C20 | C21 | C16 | 0.1° | 0.7° |
| C20 | C19 | C18 | H4 | 177.9° | 179.7° |
| C19 | C20 | C21 | H6 | 179.9° | 179.7° |
| C18 | C19 | C20 | C21 | 0.7° | 0.6° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.7° | 0.0° |
| C19 | C18 | C17 | H5 | 177.3° | 180.0° |
| C18 | C19 | C20 | H7 | 179.3° | 179.7° |
| C20 | C21 | C16 | H6 | 180.0° | 179.7° |
| C20 | C21 | C16 | C17 | 0.5° | 0.4° |
| C20 | C21 | C16 | C12 | 174.6° | 179.7° |
| C18 | C17 | C16 | C21 | 1.9° | 0.1° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | C12 | 173.2° | 179.9° |
| C21 | C16 | C17 | C12 | 175.0° | 179.9° |
| C21 | C16 | C12 | C11 | 173.1° | 0.1° |
| C21 | C16 | C12 | N13 | 7.9° | 179.7° |
| C21 | C16 | C17 | H5 | 178.2° | 179.9° |
| C16 | C21 | C20 | H7 | 179.9° | 179.7° |
| C17 | C16 | C12 | C11 | 12.0° | 180.0° |
| C17 | C16 | C12 | N13 | 167.0° | 0.2° |
| C16 | C17 | C18 | H4 | 177.3° | 180.0° |
| C17 | C16 | C21 | H6 | 179.5° | 180.0° |
| C16 | C12 | C11 | N13 | 179.0° | 179.8° |
| C16 | C12 | C11 | C10 | 179.9° | 179.9° |
| C16 | C12 | N13 | C14 | 178.9° | 179.7° |
| C12 | C16 | C17 | H5 | 6.8° | 0.1° |
| C12 | C16 | C21 | H6 | 5.4° | 0.1° |
| C16 | C12 | C11 | H8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.2° | 0.5° |
| C12 | C11 | C10 | N15 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| N13 | C12 | C11 | C10 | 1.1° | 0.3° |
| C12 | N13 | C14 | N15 | 2.9° | 0.6° |
| C12 | N13 | C14 | N7 | 169.6° | 179.7° |
| N13 | C12 | C11 | H8 | 178.9° | 179.8° |
| C31 | C9 | N8 | H21 | 120.0° | 119.9° |
| C31 | C9 | N8 | H22 | 120.0° | 120.0° |
| C9 | C31 | O30 | H19 | 120.2° | 119.9° |
| C9 | C31 | O30 | H20 | 120.2° | 120.0° |
| C9 | C31 | O30 | C29 | 62.9° | 58.7° |
| C31 | C9 | N8 | C4 | 158.1° | 177.6° |
| C31 | C9 | N8 | C28 | 52.2° | 58.6° |
| C9 | C31 | H19 | H20 | 119.5° | 120.2° |
| C31 | C9 | H21 | H22 | 120.1° | 120.2° |
| N8 | C9 | C31 | O30 | 56.9° | 56.9° |
| C9 | N8 | C4 | C5 | 45.5° | 123.6° |
| C9 | N8 | C4 | C28 | 147.4° | 123.6° |
| C9 | N8 | C4 | C3 | 133.4° | 56.4° |
| C9 | N8 | C28 | C29 | 52.1° | 58.6° |
| C9 | N8 | C28 | H15 | 67.9° | 61.3° |
| C9 | N8 | C28 | H16 | 172.1° | 178.6° |
| N8 | C9 | C31 | H19 | 63.2° | 176.8° |
| N8 | C9 | C31 | H20 | 177.1° | 63.1° |
| N8 | C9 | H21 | H22 | 120.0° | 120.1° |
| C11 | C10 | N15 | H9 | 180.0° | 180.0° |
| C11 | C10 | N15 | C14 | 2.3° | 0.0° |
| C31 | O30 | C29 | C28 | 62.8° | 58.7° |
| C31 | O30 | C29 | H17 | 57.5° | 178.6° |
| C31 | O30 | C29 | H18 | 177.0° | 61.2° |
| O30 | C31 | H19 | H20 | 119.4° | 120.1° |
| O30 | C31 | C9 | H21 | 63.0° | 176.8° |
| O30 | C31 | C9 | H22 | 176.9° | 63.1° |
| N13 | C14 | N15 | C10 | 3.9° | 0.3° |
| N13 | C14 | N15 | N7 | 172.9° | 179.7° |
| N13 | C14 | N7 | C1 | 3.1° | 174.8° |
| N13 | C14 | N7 | H10 | 176.9° | 5.3° |
| O30 | C29 | C28 | N8 | 56.7° | 56.8° |
| O30 | C29 | C28 | H17 | 120.2° | 119.9° |
| O30 | C29 | C28 | H18 | 120.2° | 119.9° |
| O30 | C29 | C28 | H15 | 63.3° | 63.1° |
| O30 | C29 | C28 | H16 | 176.7° | 176.8° |
| O30 | C29 | H17 | H18 | 119.4° | 120.1° |
| C29 | O30 | C31 | H19 | 57.3° | 178.6° |
| C29 | O30 | C31 | H20 | 176.9° | 61.3° |
| C6 | C5 | C4 | H13 | 180.0° | 179.5° |
| C5 | C6 | C1 | H14 | 180.0° | 179.6° |
| C6 | C5 | C4 | N8 | 177.9° | 179.8° |
| C6 | C5 | C4 | C3 | 1.1° | 0.2° |
| C5 | C6 | C1 | N7 | 177.9° | 179.8° |
| C5 | C6 | C1 | C2 | 1.8° | 0.4° |
| C4 | C5 | C6 | C1 | 0.6° | 0.4° |
| C5 | C4 | N8 | C3 | 179.0° | 180.0° |
| C5 | C4 | N8 | C28 | 167.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | C3 | H12 | 178.5° | 180.0° |
| C4 | C5 | C6 | H14 | 179.4° | 180.0° |
| C10 | N15 | C14 | N7 | 169.0° | 180.0° |
| N15 | C10 | C11 | H8 | 179.9° | 179.9° |
| C6 | C1 | N7 | C14 | 25.5° | 33.8° |
| C6 | C1 | N7 | C2 | 179.8° | 179.8° |
| C6 | C1 | C2 | C3 | 1.3° | 0.2° |
| C6 | C1 | N7 | H10 | 154.5° | 146.2° |
| C6 | C1 | C2 | H11 | 178.7° | 179.7° |
| C1 | C6 | C5 | H13 | 179.4° | 180.0° |
| N15 | C14 | N7 | C1 | 176.5° | 5.5° |
| C14 | N15 | C10 | H9 | 177.7° | 180.0° |
| N15 | C14 | N7 | H10 | 3.4° | 174.5° |
| C14 | N7 | C1 | H10 | 180.0° | 179.9° |
| C14 | N7 | C1 | C2 | 154.2° | 146.4° |
| C4 | N8 | C28 | C29 | 158.4° | 177.6° |
| N8 | C4 | C3 | C2 | 177.4° | 180.0° |
| N8 | C4 | C3 | H12 | 2.6° | 0.0° |
| N8 | C4 | C5 | H13 | 2.1° | 0.3° |
| C4 | N8 | C28 | H15 | 81.6° | 62.5° |
| C4 | N8 | C28 | H16 | 38.4° | 57.6° |
| C4 | N8 | C9 | H21 | 81.9° | 57.6° |
| C4 | N8 | C9 | H22 | 38.2° | 62.4° |
| C28 | N8 | C4 | C3 | 14.0° | 180.0° |
| N8 | C28 | C29 | H15 | 120.0° | 119.9° |
| N8 | C28 | C29 | H16 | 120.0° | 120.0° |
| N8 | C28 | H15 | H16 | 120.0° | 120.1° |
| N8 | C28 | C29 | H17 | 63.5° | 176.7° |
| N8 | C28 | C29 | H18 | 176.9° | 63.1° |
| C28 | N8 | C9 | H21 | 67.8° | 178.5° |
| C28 | N8 | C9 | H22 | 172.2° | 61.4° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | H11 | 179.6° | 180.0° |
| C3 | C4 | C5 | H13 | 179.0° | 179.7° |
| N7 | C1 | C2 | C3 | 178.4° | 180.0° |
| N7 | C1 | C2 | H11 | 1.6° | 0.0° |
| N7 | C1 | C6 | H14 | 2.1° | 0.2° |
| C1 | C2 | C3 | H11 | 180.0° | 179.9° |
| C2 | C1 | N7 | H10 | 25.8° | 33.6° |
| C1 | C2 | C3 | H12 | 179.7° | 180.0° |
| C2 | C1 | C6 | H14 | 178.2° | 180.0° |
| C29 | C28 | H15 | H16 | 120.0° | 120.0° |
| C28 | C29 | H17 | H18 | 119.4° | 120.1° |
| H1 | N24 | C25 | H2 | 138.4° | 120.0° |
| H1 | N24 | C25 | H3 | 18.8° | 120.0° |
| H4 | C18 | C17 | H5 | 2.7° | 0.0° |
| H6 | C21 | C20 | H7 | 0.1° | 0.0° |
| H8 | C11 | C10 | H9 | 0.1° | 0.1° |
| H11 | C2 | C3 | H12 | 0.3° | 0.1° |
| H13 | C5 | C6 | H14 | 0.6° | 0.5° |
| H15 | C28 | C29 | H17 | 176.5° | 56.8° |
| H15 | C28 | C29 | H18 | 56.9° | 176.9° |
| H16 | C28 | C29 | H17 | 56.5° | 63.3° |
| H16 | C28 | C29 | H18 | 63.1° | 56.9° |
| H19 | C31 | C9 | H21 | 176.8° | 63.3° |
| H19 | C31 | C9 | H22 | 56.7° | 56.8° |
| H20 | C31 | C9 | H21 | 57.1° | 56.8° |
| H20 | C31 | C9 | H22 | 62.9° | 176.9° |
