58E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C13 | sing | 1.48Å | 1.49Å | |
| C19 | N12 | sing | 1.47Å | 1.49Å | |
| C13 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C13 | C8 | doub | 1.36Å | 1.49Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.40Å | 1.47Å | Aromatic |
| N11 | C9 | doub | 1.30Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C1 | C10 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | C5 | sing | 1.54Å | 1.55Å | |
| C10 | C18 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C14 | sing | 1.43Å | 1.26Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | |
| C14 | N15 | trip | 1.14Å | 1.16Å | |
| C17 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.50Å | 1.52Å | |
| C3 | O16 | sing | 1.35Å | 1.34Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C23 | C24 | 120.4° | 121.0° |
| C23 | N22 | C21 | 121.6° | 121.9° |
| N22 | C23 | H13 | 119.8° | 119.5° |
| C23 | C24 | C25 | 119.0° | 119.3° |
| C23 | C24 | H12 | 120.5° | 120.3° |
| C24 | C23 | H13 | 119.8° | 119.5° |
| N22 | C21 | C20 | 120.6° | 120.6° |
| N22 | C21 | H14 | 119.7° | 119.8° |
| C24 | C25 | C20 | 119.6° | 118.3° |
| C24 | C25 | H11 | 120.2° | 120.8° |
| C25 | C24 | H12 | 120.5° | 120.3° |
| C21 | C20 | C25 | 118.9° | 118.9° |
| C21 | C20 | C13 | 120.5° | 120.6° |
| C20 | C21 | H14 | 119.7° | 119.7° |
| C25 | C20 | C13 | 120.6° | 120.5° |
| C20 | C25 | H11 | 120.2° | 120.9° |
| C20 | C13 | N12 | 126.5° | 126.4° |
| C20 | C13 | C8 | 128.6° | 126.4° |
| C19 | N12 | C13 | 132.9° | 126.1° |
| C19 | N12 | N11 | 112.7° | 126.1° |
| N12 | C19 | H15 | 109.5° | 109.4° |
| N12 | C19 | H16 | 109.4° | 109.5° |
| N12 | C19 | H17 | 109.5° | 109.4° |
| N12 | C13 | C8 | 104.8° | 107.2° |
| C13 | N12 | N11 | 114.4° | 107.8° |
| C13 | C8 | C7 | 133.9° | 128.2° |
| C13 | C8 | C9 | 104.0° | 108.0° |
| N12 | N11 | C9 | 105.7° | 108.5° |
| C7 | C8 | C9 | 122.1° | 123.8° |
| C8 | C7 | C6 | 108.2° | 108.4° |
| C8 | C7 | H9 | 109.8° | 109.7° |
| C8 | C7 | H10 | 109.8° | 109.7° |
| C8 | C9 | N11 | 111.1° | 108.5° |
| C8 | C9 | C10 | 127.7° | 123.4° |
| N11 | C9 | C10 | 121.2° | 128.1° |
| C7 | C6 | C5 | 113.8° | 109.7° |
| C7 | C6 | H7 | 108.4° | 109.4° |
| C7 | C6 | H8 | 108.4° | 109.4° |
| C6 | C7 | H9 | 109.8° | 109.7° |
| C6 | C7 | H10 | 109.8° | 109.7° |
| C9 | C10 | C1 | 113.1° | 109.9° |
| C9 | C10 | C5 | 104.7° | 108.2° |
| C9 | C10 | C18 | 106.6° | 110.0° |
| C10 | C1 | C2 | 112.0° | 109.4° |
| C1 | C10 | C5 | 108.3° | 108.5° |
| C1 | C10 | C18 | 110.7° | 110.5° |
| C10 | C1 | H21 | 108.9° | 109.4° |
| C10 | C1 | H22 | 108.8° | 109.4° |
| C1 | C2 | C14 | 117.0° | 118.2° |
| C1 | C2 | C3 | 123.0° | 123.8° |
| C2 | C1 | H21 | 108.8° | 110.0° |
| C2 | C1 | H22 | 108.8° | 109.2° |
| C5 | C10 | C18 | 113.4° | 109.6° |
| C10 | C5 | C6 | 113.9° | 110.0° |
| C10 | C5 | C4 | 112.2° | 108.1° |
| C10 | C5 | H6 | 105.4° | 109.5° |
| C10 | C18 | H18 | 109.5° | 109.5° |
| C10 | C18 | H19 | 109.5° | 109.5° |
| C10 | C18 | H20 | 109.5° | 109.5° |
| C6 | C5 | C4 | 113.4° | 110.1° |
| C6 | C5 | H6 | 105.5° | 109.5° |
| C5 | C6 | H7 | 108.4° | 109.4° |
| C5 | C6 | H8 | 108.4° | 109.4° |
| C5 | C4 | C17 | 111.1° | 109.4° |
| C5 | C4 | C3 | 112.8° | 109.7° |
| C5 | C4 | H2 | 107.5° | 109.4° |
| C4 | C5 | H6 | 105.4° | 109.5° |
| C14 | C2 | C3 | 120.0° | 117.9° |
| C2 | C14 | N15 | 172.9° | 180.0° |
| C2 | C3 | C4 | 122.7° | 123.6° |
| C2 | C3 | O16 | 119.1° | 118.2° |
| C17 | C4 | C3 | 109.8° | 109.4° |
| C17 | C4 | H2 | 107.6° | 109.4° |
| C4 | C17 | H3 | 109.5° | 109.5° |
| C4 | C17 | H4 | 109.5° | 109.5° |
| C4 | C17 | H5 | 109.5° | 109.5° |
| C4 | C3 | O16 | 118.2° | 118.2° |
| C3 | C4 | H2 | 107.7° | 109.4° |
| C3 | O16 | H1 | 109.5° | 114.0° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H5 | 109.4° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.4° | 109.6° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.4° | 109.5° |
| H19 | C18 | H20 | 109.4° | 109.4° |
| H21 | C1 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C23 | C24 | H13 | 180.0° | 179.7° |
| N22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | N22 | C21 | C20 | 0.4° | 0.6° |
| N22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C23 | N22 | C21 | H14 | 179.7° | 180.0° |
| C24 | C23 | N22 | C21 | 0.3° | 0.3° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.1° | 0.1° |
| C23 | C24 | C25 | H11 | 179.9° | 180.0° |
| N22 | C21 | C20 | H14 | 180.0° | 179.5° |
| N22 | C21 | C20 | C25 | 0.2° | 0.6° |
| N22 | C21 | C20 | C13 | 179.6° | 179.7° |
| C21 | N22 | C23 | H13 | 179.7° | 180.0° |
| C24 | C25 | C20 | C21 | 0.0° | 0.3° |
| C24 | C25 | C20 | H11 | 180.0° | 179.9° |
| C24 | C25 | C20 | C13 | 179.4° | 180.0° |
| C25 | C24 | C23 | H13 | 180.0° | 179.7° |
| C21 | C20 | C25 | C13 | 179.4° | 179.7° |
| C21 | C20 | C13 | N12 | 137.1° | 134.8° |
| C21 | C20 | C13 | C8 | 42.3° | 45.3° |
| C21 | C20 | C25 | H11 | 180.0° | 179.8° |
| C25 | C20 | C13 | N12 | 42.3° | 44.9° |
| C25 | C20 | C13 | C8 | 138.4° | 135.0° |
| C20 | C25 | C24 | H12 | 179.9° | 179.9° |
| C25 | C20 | C21 | H14 | 179.8° | 180.0° |
| C20 | C13 | N12 | C19 | 0.2° | 0.0° |
| C20 | C13 | N12 | C8 | 179.5° | 180.0° |
| C20 | C13 | N12 | N11 | 179.7° | 180.0° |
| C20 | C13 | C8 | C7 | 0.5° | 0.1° |
| C20 | C13 | C8 | C9 | 179.5° | 179.9° |
| C13 | C20 | C25 | H11 | 0.6° | 0.1° |
| C13 | C20 | C21 | H14 | 0.4° | 0.2° |
| C19 | N12 | C13 | N11 | 179.9° | 180.0° |
| C19 | N12 | C13 | C8 | 179.7° | 180.0° |
| C19 | N12 | N11 | C9 | 179.5° | 179.9° |
| N12 | C19 | H15 | H16 | 120.0° | 120.0° |
| N12 | C19 | H15 | H17 | 120.0° | 119.9° |
| N12 | C19 | H16 | H17 | 120.0° | 120.0° |
| N12 | C13 | C8 | C7 | 180.0° | 180.0° |
| N12 | C13 | C8 | C9 | 0.0° | 0.1° |
| C13 | N12 | N11 | C9 | 0.5° | 0.1° |
| C13 | N12 | C19 | H15 | 179.9° | 90.0° |
| C13 | N12 | C19 | H16 | 60.1° | 150.0° |
| C13 | N12 | C19 | H17 | 59.9° | 29.9° |
| C8 | C13 | N12 | N11 | 0.3° | 0.0° |
| C13 | C8 | C7 | C9 | 180.0° | 180.0° |
| C13 | C8 | C9 | N11 | 0.3° | 0.1° |
| C13 | C8 | C7 | C6 | 166.6° | 163.8° |
| C13 | C8 | C9 | C10 | 179.4° | 179.5° |
| C13 | C8 | C7 | H9 | 73.6° | 44.1° |
| C13 | C8 | C7 | H10 | 46.8° | 76.4° |
| N12 | N11 | C9 | C8 | 0.4° | 0.1° |
| N12 | N11 | C9 | C10 | 179.7° | 179.5° |
| N11 | N12 | C19 | H15 | 0.0° | 90.0° |
| N11 | N12 | C19 | H16 | 120.0° | 30.0° |
| N11 | N12 | C19 | H17 | 120.0° | 150.0° |
| C7 | C8 | C9 | N11 | 179.7° | 179.9° |
| C8 | C7 | C6 | H9 | 119.8° | 119.8° |
| C8 | C7 | C6 | H10 | 119.8° | 119.8° |
| C7 | C8 | C9 | C10 | 0.6° | 0.5° |
| C8 | C7 | C6 | C5 | 44.1° | 50.0° |
| C8 | C7 | C6 | H7 | 164.7° | 70.0° |
| C8 | C7 | C6 | H8 | 76.5° | 170.1° |
| C8 | C7 | H9 | H10 | 120.6° | 120.6° |
| C8 | C9 | N11 | C10 | 179.2° | 179.6° |
| C9 | C8 | C7 | C6 | 13.4° | 16.2° |
| C8 | C9 | C10 | C1 | 134.4° | 134.8° |
| C8 | C9 | C10 | C5 | 16.7° | 16.5° |
| C8 | C9 | C10 | C18 | 103.7° | 103.2° |
| C9 | C8 | C7 | H9 | 106.4° | 136.0° |
| C9 | C8 | C7 | H10 | 133.2° | 103.6° |
| N11 | C9 | C10 | C1 | 46.5° | 44.7° |
| N11 | C9 | C10 | C5 | 164.2° | 163.1° |
| N11 | C9 | C10 | C18 | 75.4° | 77.2° |
| C7 | C6 | C5 | C10 | 66.8° | 71.2° |
| C7 | C6 | C5 | H7 | 120.6° | 120.0° |
| C7 | C6 | C5 | H8 | 120.6° | 120.1° |
| C7 | C6 | C5 | C4 | 163.1° | 169.8° |
| C7 | C6 | C5 | H6 | 48.3° | 49.3° |
| C7 | C6 | H7 | H8 | 118.0° | 119.9° |
| C6 | C7 | H9 | H10 | 120.6° | 120.5° |
| C9 | C10 | C1 | C5 | 115.6° | 118.1° |
| C9 | C10 | C1 | C18 | 119.6° | 121.6° |
| C9 | C10 | C1 | C2 | 166.4° | 168.4° |
| C9 | C10 | C5 | C18 | 115.9° | 120.0° |
| C9 | C10 | C5 | C6 | 47.1° | 50.5° |
| C9 | C10 | C5 | C4 | 177.7° | 170.8° |
| C9 | C10 | C5 | H6 | 68.1° | 69.9° |
| C9 | C10 | C18 | H18 | 180.0° | 60.0° |
| C9 | C10 | C18 | H19 | 60.0° | 180.0° |
| C9 | C10 | C18 | H20 | 60.0° | 60.1° |
| C9 | C10 | C1 | H21 | 73.2° | 71.1° |
| C9 | C10 | C1 | H22 | 46.0° | 48.8° |
| C10 | C1 | C2 | H21 | 120.4° | 120.2° |
| C10 | C1 | C2 | H22 | 120.4° | 119.7° |
| C1 | C10 | C5 | C18 | 123.2° | 120.8° |
| C1 | C10 | C5 | C6 | 168.0° | 169.8° |
| C1 | C10 | C5 | C4 | 61.4° | 70.0° |
| C10 | C1 | C2 | C14 | 158.1° | 162.6° |
| C10 | C1 | C2 | C3 | 22.2° | 16.3° |
| C1 | C10 | C5 | H6 | 52.8° | 49.3° |
| C1 | C10 | C18 | H18 | 56.6° | 61.6° |
| C1 | C10 | C18 | H19 | 176.6° | 58.4° |
| C1 | C10 | C18 | H20 | 63.4° | 178.4° |
| C10 | C1 | H21 | H22 | 118.8° | 119.9° |
| C2 | C1 | C10 | C5 | 50.8° | 50.3° |
| C2 | C1 | C10 | C18 | 74.0° | 70.0° |
| C1 | C2 | C14 | C3 | 179.7° | 178.9° |
| C1 | C2 | C14 | N15 | 30.8° | 26.5° |
| C1 | C2 | C3 | C4 | 0.6° | 0.7° |
| C1 | C2 | C3 | O16 | 179.9° | 179.6° |
| C2 | C1 | H21 | H22 | 118.8° | 120.0° |
| C10 | C5 | C6 | C4 | 130.0° | 119.0° |
| C10 | C5 | C6 | H6 | 115.1° | 120.5° |
| C10 | C5 | C4 | H6 | 114.3° | 119.3° |
| C10 | C5 | C4 | C17 | 164.3° | 170.9° |
| C10 | C5 | C4 | C3 | 40.4° | 50.9° |
| C10 | C5 | C4 | H2 | 78.2° | 69.2° |
| C10 | C5 | C6 | H7 | 172.5° | 48.8° |
| C10 | C5 | C6 | H8 | 53.8° | 168.7° |
| C5 | C10 | C18 | H18 | 65.3° | 178.9° |
| C5 | C10 | C18 | H19 | 54.8° | 61.1° |
| C5 | C10 | C18 | H20 | 174.7° | 58.8° |
| C5 | C10 | C1 | H21 | 171.2° | 170.8° |
| C5 | C10 | C1 | H22 | 69.6° | 69.3° |
| C18 | C10 | C5 | C6 | 68.8° | 69.5° |
| C18 | C10 | C5 | C4 | 61.8° | 50.8° |
| C18 | C10 | C5 | H6 | 176.1° | 170.1° |
| C10 | C18 | H18 | H19 | 120.0° | 120.1° |
| C10 | C18 | H18 | H20 | 120.0° | 120.0° |
| C10 | C18 | H19 | H20 | 120.0° | 120.0° |
| C18 | C10 | C1 | H21 | 46.4° | 50.6° |
| C18 | C10 | C1 | H22 | 165.6° | 170.4° |
| C6 | C5 | C4 | H6 | 114.9° | 120.5° |
| C6 | C5 | C4 | C17 | 64.9° | 68.9° |
| C6 | C5 | C4 | C3 | 171.3° | 171.1° |
| C6 | C5 | C4 | H2 | 52.7° | 51.0° |
| C5 | C6 | H7 | H8 | 118.1° | 119.9° |
| C5 | C6 | C7 | H9 | 75.7° | 169.8° |
| C5 | C6 | C7 | H10 | 163.9° | 69.8° |
| C5 | C4 | C3 | C2 | 9.7° | 17.1° |
| C5 | C4 | C17 | C3 | 125.5° | 120.3° |
| C5 | C4 | C17 | H2 | 117.5° | 119.9° |
| C5 | C4 | C3 | H2 | 118.5° | 120.1° |
| C5 | C4 | C3 | O16 | 170.8° | 162.6° |
| C5 | C4 | C17 | H3 | 180.0° | 60.2° |
| C5 | C4 | C17 | H4 | 60.0° | 59.7° |
| C5 | C4 | C17 | H5 | 60.0° | 179.7° |
| C4 | C5 | C6 | H7 | 42.5° | 70.2° |
| C4 | C5 | C6 | H8 | 76.3° | 49.7° |
| C14 | C2 | C3 | C4 | 179.7° | 179.6° |
| C14 | C2 | C3 | O16 | 0.3° | 0.7° |
| C14 | C2 | C1 | H21 | 37.7° | 42.4° |
| C14 | C2 | C1 | H22 | 81.5° | 77.7° |
| C3 | C2 | C14 | N15 | 149.5° | 152.5° |
| C2 | C3 | C4 | C17 | 134.3° | 137.1° |
| C2 | C3 | C4 | O16 | 179.5° | 179.7° |
| C2 | C3 | O16 | H1 | 180.0° | 0.3° |
| C2 | C3 | C4 | H2 | 108.8° | 103.0° |
| C3 | C2 | C1 | H21 | 142.6° | 136.5° |
| C3 | C2 | C1 | H22 | 98.2° | 103.4° |
| C17 | C4 | C3 | H2 | 116.9° | 119.9° |
| C17 | C4 | C3 | O16 | 46.3° | 42.5° |
| C4 | C17 | H3 | H4 | 120.0° | 120.0° |
| C4 | C17 | H3 | H5 | 120.0° | 120.1° |
| C4 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C4 | C5 | H6 | 50.0° | 51.7° |
| C4 | C3 | O16 | H1 | 0.5° | 180.0° |
| C3 | C4 | C17 | H3 | 54.5° | 60.0° |
| C3 | C4 | C17 | H4 | 65.5° | 180.0° |
| C3 | C4 | C17 | H5 | 174.5° | 60.0° |
| C3 | C4 | C5 | H6 | 73.8° | 68.4° |
| O16 | C3 | C4 | H2 | 70.7° | 77.3° |
| H2 | C4 | C17 | H3 | 62.5° | 179.9° |
| H2 | C4 | C17 | H4 | 177.5° | 60.1° |
| H2 | C4 | C17 | H5 | 57.5° | 59.9° |
| H2 | C4 | C5 | H6 | 167.6° | 171.5° |
| H3 | C17 | H4 | H5 | 119.9° | 120.0° |
| H6 | C5 | C6 | H7 | 72.4° | 169.3° |
| H6 | C5 | C6 | H8 | 168.9° | 70.8° |
| H7 | C6 | C7 | H9 | 44.9° | 49.7° |
| H7 | C6 | C7 | H10 | 75.5° | 170.2° |
| H8 | C6 | C7 | H9 | 163.6° | 70.2° |
| H8 | C6 | C7 | H10 | 43.3° | 50.3° |
| H11 | C25 | C24 | H12 | 0.1° | 0.1° |
| H12 | C24 | C23 | H13 | 0.0° | 0.3° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | H19 | H20 | 119.9° | 120.0° |
