05D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C6 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N20 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.38Å | Aromatic |
| N20 | C7 | sing | 1.40Å | 1.40Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C14 | sing | 1.53Å | 1.52Å | |
| C7 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N21 | sing | 1.47Å | 1.53Å | |
| C2 | N18 | doub | 1.32Å | 1.40Å | Aromatic |
| C8 | N21 | sing | 1.40Å | 1.46Å | |
| C8 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N21 | C13 | sing | 1.47Å | 1.48Å | |
| O23 | C9 | doub | 1.21Å | 1.23Å | |
| C4 | N18 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.51Å | 1.51Å | |
| C9 | N22 | sing | 1.35Å | 1.56Å | |
| C16 | N22 | sing | 1.47Å | 1.31Å | |
| C14 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| N22 | C17 | sing | 1.47Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C6 | C5 | 130.8° | 126.1° |
| C15 | C6 | C3 | 126.1° | 126.0° |
| C6 | C15 | H7 | 109.5° | 109.5° |
| C6 | C15 | H8 | 109.5° | 109.5° |
| C6 | C15 | H9 | 109.5° | 109.5° |
| C5 | C6 | C3 | 103.0° | 107.9° |
| C6 | C5 | N20 | 108.5° | 107.7° |
| C6 | C5 | H2 | 125.7° | 126.1° |
| C6 | C3 | N19 | 114.2° | 108.3° |
| C6 | C3 | H15 | 122.9° | 125.9° |
| C5 | N20 | N19 | 110.1° | 107.9° |
| C5 | N20 | C7 | 131.5° | 126.1° |
| N20 | C5 | H2 | 125.8° | 126.2° |
| C3 | N19 | N20 | 104.1° | 108.2° |
| N19 | C3 | H15 | 122.9° | 125.9° |
| N19 | N20 | C7 | 118.4° | 126.0° |
| N20 | C7 | C1 | 120.1° | 120.8° |
| N20 | C7 | C8 | 122.8° | 120.9° |
| C12 | C10 | C14 | 114.4° | 109.3° |
| C10 | C12 | N21 | 107.0° | 109.5° |
| C12 | C10 | H3 | 108.2° | 109.5° |
| C12 | C10 | H4 | 108.2° | 109.5° |
| C10 | C12 | H18 | 110.1° | 109.4° |
| C10 | C12 | H19 | 110.1° | 109.5° |
| C10 | C14 | C9 | 110.1° | 109.5° |
| C10 | C14 | C11 | 109.9° | 109.2° |
| C14 | C10 | H3 | 108.2° | 109.6° |
| C14 | C10 | H4 | 108.2° | 109.5° |
| C10 | C14 | H20 | 109.2° | 109.6° |
| C1 | C7 | C8 | 116.7° | 118.3° |
| C7 | C1 | C2 | 118.9° | 119.1° |
| C7 | C1 | H13 | 120.5° | 120.5° |
| C7 | C8 | N21 | 118.6° | 120.5° |
| C7 | C8 | C4 | 117.6° | 118.9° |
| C1 | C2 | N18 | 128.5° | 121.0° |
| C2 | C1 | H13 | 120.5° | 120.4° |
| C1 | C2 | H14 | 115.7° | 119.5° |
| C12 | N21 | C8 | 115.1° | 111.0° |
| C12 | N21 | C13 | 111.9° | 111.2° |
| N21 | C12 | H18 | 110.1° | 109.5° |
| N21 | C12 | H19 | 110.1° | 109.5° |
| C2 | N18 | C4 | 107.3° | 121.9° |
| N18 | C2 | H14 | 115.8° | 119.5° |
| N21 | C8 | C4 | 123.8° | 120.5° |
| C8 | N21 | C13 | 112.6° | 111.0° |
| C8 | C4 | N18 | 130.8° | 120.7° |
| C8 | C4 | H1 | 114.6° | 119.6° |
| N21 | C13 | C11 | 109.5° | 109.5° |
| N21 | C13 | H5 | 109.5° | 109.4° |
| N21 | C13 | H6 | 109.5° | 109.4° |
| O23 | C9 | C14 | 126.8° | 120.0° |
| O23 | C9 | N22 | 114.6° | 120.0° |
| N18 | C4 | H1 | 114.6° | 119.6° |
| C14 | C9 | N22 | 118.3° | 120.0° |
| C9 | C14 | C11 | 109.2° | 109.5° |
| C9 | C14 | H20 | 109.2° | 109.5° |
| C9 | N22 | C16 | 114.5° | 120.0° |
| C9 | N22 | C17 | 120.5° | 120.0° |
| C16 | N22 | C17 | 125.0° | 120.0° |
| N22 | C16 | H21 | 109.5° | 109.4° |
| N22 | C16 | H22 | 109.5° | 109.5° |
| N22 | C16 | H23 | 109.5° | 109.4° |
| C14 | C11 | C13 | 109.4° | 109.3° |
| C14 | C11 | H16 | 109.5° | 109.5° |
| C14 | C11 | H17 | 109.5° | 109.5° |
| C11 | C14 | H20 | 109.1° | 109.5° |
| C11 | C13 | H5 | 109.5° | 109.5° |
| C11 | C13 | H6 | 109.5° | 109.5° |
| C13 | C11 | H16 | 109.5° | 109.5° |
| C13 | C11 | H17 | 109.5° | 109.5° |
| N22 | C17 | H10 | 109.5° | 109.5° |
| N22 | C17 | H11 | 109.5° | 109.4° |
| N22 | C17 | H12 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C6 | C5 | C3 | 177.0° | 179.9° |
| C15 | C6 | C5 | N20 | 179.8° | 180.0° |
| C15 | C6 | C3 | N19 | 179.2° | 180.0° |
| C15 | C6 | C5 | H2 | 0.2° | 0.3° |
| C6 | C15 | H7 | H8 | 120.0° | 120.0° |
| C6 | C15 | H7 | H9 | 120.0° | 120.0° |
| C6 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C6 | C3 | H15 | 0.8° | 0.0° |
| C6 | C5 | N20 | H2 | 180.0° | 179.7° |
| C5 | C6 | C3 | N19 | 2.0° | 0.1° |
| C6 | C5 | N20 | N19 | 3.4° | 0.1° |
| C6 | C5 | N20 | C7 | 179.6° | 179.8° |
| C5 | C6 | C15 | H7 | 91.9° | 90.1° |
| C5 | C6 | C15 | H8 | 148.1° | 150.0° |
| C5 | C6 | C15 | H9 | 28.1° | 30.0° |
| C5 | C6 | C3 | H15 | 178.0° | 180.0° |
| C3 | C6 | C5 | N20 | 3.1° | 0.1° |
| C6 | C3 | N19 | H15 | 180.0° | 180.0° |
| C6 | C3 | N19 | N20 | 0.0° | 0.0° |
| C3 | C6 | C5 | H2 | 176.9° | 179.7° |
| C3 | C6 | C15 | H7 | 91.7° | 90.0° |
| C3 | C6 | C15 | H8 | 28.4° | 29.9° |
| C3 | C6 | C15 | H9 | 148.4° | 150.0° |
| C5 | N20 | N19 | C3 | 2.1° | 0.0° |
| C5 | N20 | N19 | C7 | 176.7° | 179.9° |
| C5 | N20 | C7 | C1 | 143.5° | 0.1° |
| C5 | N20 | C7 | C8 | 28.8° | 179.8° |
| C3 | N19 | N20 | C7 | 178.8° | 179.8° |
| N19 | N20 | C7 | C1 | 32.4° | 179.8° |
| N19 | N20 | C7 | C8 | 155.3° | 0.4° |
| N19 | N20 | C5 | H2 | 176.6° | 179.7° |
| N20 | N19 | C3 | H15 | 180.0° | 180.0° |
| N20 | C7 | C1 | C8 | 172.7° | 179.9° |
| N20 | C7 | C1 | C2 | 167.9° | 180.0° |
| N20 | C7 | C8 | N21 | 11.1° | 0.2° |
| N20 | C7 | C8 | C4 | 167.5° | 179.8° |
| C7 | N20 | C5 | H2 | 0.4° | 0.1° |
| N20 | C7 | C1 | H13 | 12.1° | 0.2° |
| C12 | C10 | C14 | H3 | 120.7° | 119.9° |
| C12 | C10 | C14 | H4 | 120.7° | 119.9° |
| C10 | C12 | N21 | H18 | 119.6° | 120.0° |
| C10 | C12 | N21 | H19 | 119.6° | 120.0° |
| C10 | C12 | N21 | C8 | 171.9° | 174.2° |
| C10 | C12 | N21 | C13 | 57.8° | 61.7° |
| C12 | C10 | C14 | C9 | 174.7° | 177.5° |
| C12 | C10 | C14 | C11 | 54.3° | 57.7° |
| C12 | C10 | H3 | H4 | 117.8° | 120.1° |
| C10 | C12 | H18 | H19 | 121.1° | 119.9° |
| C12 | C10 | C14 | H20 | 65.4° | 62.3° |
| C14 | C10 | C12 | N21 | 53.5° | 59.2° |
| C10 | C14 | C9 | O23 | 101.8° | 0.0° |
| C10 | C14 | C9 | C11 | 120.9° | 119.7° |
| C10 | C14 | C9 | H20 | 119.9° | 120.2° |
| C10 | C14 | C9 | N22 | 84.3° | 180.0° |
| C10 | C14 | C11 | H20 | 119.7° | 120.1° |
| C10 | C14 | C11 | C13 | 55.7° | 57.7° |
| C14 | C10 | H3 | H4 | 117.8° | 120.1° |
| C10 | C14 | C11 | H16 | 64.3° | 177.7° |
| C10 | C14 | C11 | H17 | 175.7° | 62.2° |
| C14 | C10 | C12 | H18 | 66.1° | 60.9° |
| C14 | C10 | C12 | H19 | 173.1° | 179.3° |
| C7 | C1 | C2 | H13 | 180.0° | 179.8° |
| C7 | C1 | C2 | N18 | 1.9° | 0.5° |
| C1 | C7 | C8 | N21 | 176.4° | 180.0° |
| C1 | C7 | C8 | C4 | 5.0° | 0.1° |
| C7 | C1 | C2 | H14 | 178.1° | 180.0° |
| C8 | C7 | C1 | C2 | 4.9° | 0.2° |
| C7 | C8 | N21 | C12 | 167.1° | 120.1° |
| C7 | C8 | N21 | C4 | 178.5° | 179.9° |
| C7 | C8 | N21 | C13 | 63.0° | 115.8° |
| C7 | C8 | C4 | N18 | 2.4° | 0.1° |
| C7 | C8 | C4 | H1 | 177.6° | 179.7° |
| C8 | C7 | C1 | H13 | 175.1° | 180.0° |
| C1 | C2 | N18 | H14 | 180.0° | 179.5° |
| C1 | C2 | N18 | C4 | 0.8° | 0.5° |
| C12 | N21 | C8 | C13 | 129.9° | 124.2° |
| C12 | N21 | C8 | C4 | 11.4° | 60.0° |
| C12 | N21 | C13 | C11 | 63.5° | 61.7° |
| N21 | C12 | C10 | H3 | 67.2° | 60.8° |
| N21 | C12 | C10 | H4 | 174.2° | 179.2° |
| C12 | N21 | C13 | H5 | 56.5° | 178.2° |
| C12 | N21 | C13 | H6 | 176.6° | 58.3° |
| N21 | C12 | H18 | H19 | 121.1° | 120.0° |
| C2 | N18 | C4 | C8 | 0.6° | 0.2° |
| C2 | N18 | C4 | H1 | 179.4° | 180.0° |
| N18 | C2 | C1 | H13 | 178.1° | 179.7° |
| N21 | C8 | C4 | N18 | 179.0° | 180.0° |
| C8 | N21 | C13 | C11 | 165.0° | 174.2° |
| N21 | C8 | C4 | H1 | 1.0° | 0.2° |
| C8 | N21 | C13 | H5 | 75.0° | 54.1° |
| C8 | N21 | C13 | H6 | 45.0° | 65.8° |
| C8 | N21 | C12 | H18 | 68.4° | 65.8° |
| C8 | N21 | C12 | H19 | 52.3° | 54.1° |
| C4 | C8 | N21 | C13 | 118.5° | 64.2° |
| C8 | C4 | N18 | H1 | 180.0° | 179.8° |
| N21 | C13 | C11 | C14 | 61.0° | 59.1° |
| N21 | C13 | C11 | H5 | 120.0° | 120.0° |
| N21 | C13 | C11 | H6 | 120.0° | 120.0° |
| N21 | C13 | H5 | H6 | 120.0° | 119.9° |
| N21 | C13 | C11 | H16 | 58.9° | 179.1° |
| N21 | C13 | C11 | H17 | 179.0° | 60.8° |
| C13 | N21 | C12 | H18 | 61.8° | 58.3° |
| C13 | N21 | C12 | H19 | 177.4° | 178.2° |
| O23 | C9 | C14 | N22 | 173.8° | 180.0° |
| O23 | C9 | N22 | C16 | 10.4° | 0.1° |
| O23 | C9 | C14 | C11 | 19.0° | 119.7° |
| O23 | C9 | N22 | C17 | 168.9° | 179.9° |
| O23 | C9 | C14 | H20 | 138.3° | 120.2° |
| C4 | N18 | C2 | H14 | 179.1° | 179.9° |
| C14 | C9 | N22 | C16 | 175.0° | 180.0° |
| C9 | C14 | C11 | H20 | 119.3° | 120.1° |
| C9 | C14 | C11 | C13 | 176.7° | 177.6° |
| C14 | C9 | N22 | C17 | 5.7° | 0.0° |
| C9 | C14 | C10 | H3 | 54.0° | 57.6° |
| C9 | C14 | C10 | H4 | 64.6° | 62.5° |
| C9 | C14 | C11 | H16 | 56.7° | 62.5° |
| C9 | C14 | C11 | H17 | 63.4° | 57.7° |
| C9 | N22 | C16 | C17 | 179.3° | 180.0° |
| N22 | C9 | C14 | C11 | 154.8° | 60.3° |
| C9 | N22 | C17 | H10 | 180.0° | 90.0° |
| C9 | N22 | C17 | H11 | 60.0° | 150.0° |
| C9 | N22 | C17 | H12 | 60.0° | 30.0° |
| N22 | C9 | C14 | H20 | 35.6° | 59.8° |
| C9 | N22 | C16 | H21 | 180.0° | 0.0° |
| C9 | N22 | C16 | H22 | 60.0° | 120.0° |
| C9 | N22 | C16 | H23 | 60.0° | 120.0° |
| C16 | N22 | C17 | H10 | 0.8° | 90.0° |
| C16 | N22 | C17 | H11 | 120.8° | 30.0° |
| C16 | N22 | C17 | H12 | 119.2° | 150.0° |
| N22 | C16 | H21 | H22 | 120.0° | 120.0° |
| N22 | C16 | H21 | H23 | 120.0° | 119.9° |
| N22 | C16 | H22 | H23 | 120.0° | 120.0° |
| C14 | C11 | C13 | H16 | 120.0° | 120.0° |
| C14 | C11 | C13 | H17 | 120.0° | 119.9° |
| C11 | C14 | C10 | H3 | 66.4° | 62.3° |
| C11 | C14 | C10 | H4 | 175.0° | 177.6° |
| C14 | C11 | C13 | H5 | 59.0° | 179.1° |
| C14 | C11 | C13 | H6 | 179.0° | 60.8° |
| C14 | C11 | H16 | H17 | 120.0° | 120.1° |
| C11 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C11 | H16 | H17 | 120.0° | 120.0° |
| C13 | C11 | C14 | H20 | 64.0° | 62.4° |
| N22 | C17 | H10 | H11 | 120.0° | 119.9° |
| N22 | C17 | H10 | H12 | 120.0° | 120.0° |
| N22 | C17 | H11 | H12 | 120.0° | 120.0° |
| C17 | N22 | C16 | H21 | 0.8° | 180.0° |
| C17 | N22 | C16 | H22 | 119.3° | 60.0° |
| C17 | N22 | C16 | H23 | 120.8° | 60.0° |
| H3 | C10 | C12 | H18 | 173.2° | 179.2° |
| H3 | C10 | C12 | H19 | 52.4° | 59.3° |
| H3 | C10 | C14 | H20 | 173.9° | 177.7° |
| H4 | C10 | C12 | H18 | 54.6° | 59.1° |
| H4 | C10 | C12 | H19 | 66.1° | 60.8° |
| H4 | C10 | C14 | H20 | 55.4° | 57.6° |
| H5 | C13 | C11 | H16 | 178.9° | 60.9° |
| H5 | C13 | C11 | H17 | 61.0° | 59.2° |
| H6 | C13 | C11 | H16 | 61.0° | 59.2° |
| H6 | C13 | C11 | H17 | 59.0° | 179.2° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C1 | C2 | H14 | 1.9° | 0.2° |
| H16 | C11 | C14 | H20 | 176.0° | 57.6° |
| H17 | C11 | C14 | H20 | 56.0° | 177.7° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
