D7C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C1 | N4 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C27 | sing | 1.53Å | 1.51Å | |
| C2 | N3 | sing | 1.47Å | 1.44Å | |
| N4 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.35Å | |
| N3 | C13 | sing | 1.35Å | 1.38Å | |
| C5 | N6 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C25 | C21 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.51Å | 1.47Å | |
| N17 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| N17 | N20 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | N18 | sing | 1.33Å | 1.37Å | Aromatic |
| C21 | N20 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.49Å | Aromatic |
| N18 | C19 | doub | 1.33Å | 1.32Å | Aromatic |
| C19 | N24 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | N24 | doub | 1.31Å | 1.30Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N4 | 100.2° | 104.7° |
| C1 | C2 | C27 | 107.7° | 110.4° |
| C1 | C2 | N3 | 105.7° | 104.5° |
| C2 | C1 | H6 | 111.8° | 110.4° |
| C2 | C1 | H7 | 111.7° | 110.4° |
| C1 | C2 | H8 | 111.0° | 110.5° |
| C1 | N4 | C7 | 136.0° | 142.4° |
| C1 | N4 | C5 | 115.0° | 109.7° |
| N4 | C1 | H6 | 111.7° | 109.9° |
| N4 | C1 | H7 | 111.7° | 110.9° |
| C11 | C12 | C7 | 114.1° | 119.8° |
| C12 | C11 | C10 | 122.7° | 120.4° |
| C12 | C11 | H2 | 118.7° | 119.8° |
| C11 | C12 | H4 | 122.9° | 120.1° |
| C12 | C7 | N4 | 132.3° | 133.9° |
| C12 | C7 | C8 | 124.9° | 120.0° |
| C7 | C12 | H4 | 123.0° | 120.1° |
| C11 | C10 | C9 | 122.4° | 120.6° |
| C11 | C10 | H1 | 118.8° | 119.8° |
| C10 | C11 | H2 | 118.7° | 119.8° |
| C27 | C2 | N3 | 109.1° | 109.9° |
| C27 | C2 | H8 | 111.1° | 110.4° |
| C2 | C27 | H15 | 109.5° | 109.5° |
| C2 | C27 | H16 | 109.5° | 109.5° |
| C2 | C27 | H17 | 109.4° | 109.5° |
| C2 | N3 | C5 | 110.3° | 109.1° |
| C2 | N3 | C13 | 124.1° | 125.4° |
| N3 | C2 | H8 | 112.1° | 111.1° |
| C7 | N4 | C5 | 109.0° | 107.8° |
| N4 | C7 | C8 | 102.8° | 106.0° |
| N4 | C5 | N3 | 107.4° | 112.0° |
| N4 | C5 | N6 | 112.9° | 109.2° |
| C7 | C8 | C9 | 119.4° | 119.4° |
| C7 | C8 | N6 | 112.1° | 107.0° |
| C10 | C9 | C8 | 116.6° | 119.7° |
| C9 | C10 | H1 | 118.8° | 119.7° |
| C10 | C9 | H3 | 121.7° | 120.2° |
| C5 | N3 | C13 | 120.9° | 125.5° |
| N3 | C5 | N6 | 139.7° | 138.8° |
| N3 | C13 | O14 | 123.5° | 120.0° |
| N3 | C13 | C15 | 112.5° | 120.0° |
| C5 | N6 | C8 | 103.2° | 109.9° |
| C9 | C8 | N6 | 128.5° | 133.5° |
| C8 | C9 | H3 | 121.7° | 120.1° |
| O14 | C13 | C15 | 123.9° | 120.0° |
| C13 | C15 | C16 | 112.3° | 109.5° |
| C13 | C15 | H18 | 108.7° | 109.5° |
| C13 | C15 | H19 | 108.8° | 109.5° |
| C25 | C21 | N20 | 118.5° | 120.5° |
| C25 | C21 | C22 | 122.5° | 120.5° |
| C21 | C25 | H9 | 109.5° | 109.5° |
| C21 | C25 | H10 | 109.5° | 109.5° |
| C21 | C25 | H11 | 109.5° | 109.5° |
| C15 | C16 | N17 | 119.6° | 125.2° |
| C15 | C16 | N18 | 125.2° | 125.2° |
| C16 | C15 | H18 | 108.8° | 109.4° |
| C16 | C15 | H19 | 108.8° | 109.5° |
| C16 | N17 | N20 | 103.3° | 107.0° |
| N17 | C16 | N18 | 115.2° | 109.6° |
| N17 | N20 | C21 | 126.5° | 133.4° |
| N17 | N20 | C19 | 108.5° | 106.4° |
| C16 | N18 | C19 | 101.5° | 109.8° |
| N20 | C21 | C22 | 118.9° | 119.0° |
| C21 | N20 | C19 | 125.0° | 120.2° |
| C21 | C22 | C23 | 113.5° | 119.3° |
| C21 | C22 | H5 | 123.2° | 120.4° |
| N20 | C19 | N18 | 111.4° | 107.2° |
| N20 | C19 | N24 | 118.7° | 120.3° |
| C22 | C23 | N24 | 127.3° | 120.3° |
| C22 | C23 | C26 | 116.2° | 119.9° |
| C23 | C22 | H5 | 123.3° | 120.4° |
| N18 | C19 | N24 | 129.9° | 132.5° |
| C19 | N24 | C23 | 116.5° | 120.8° |
| N24 | C23 | C26 | 116.5° | 119.8° |
| C23 | C26 | H12 | 109.5° | 109.5° |
| C23 | C26 | H13 | 109.4° | 109.4° |
| C23 | C26 | H14 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.4° | 110.5° |
| H9 | C25 | H10 | 109.4° | 109.4° |
| H9 | C25 | H11 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H14 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.4° | 109.4° |
| H18 | C15 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N4 | H6 | 118.5° | 118.5° |
| C2 | C1 | N4 | H7 | 118.5° | 119.0° |
| C1 | C2 | C27 | N3 | 114.2° | 114.8° |
| C1 | C2 | C27 | H8 | 121.8° | 122.4° |
| C1 | C2 | N3 | H8 | 121.1° | 119.1° |
| C2 | C1 | N4 | C7 | 172.2° | 180.0° |
| C2 | C1 | N4 | C5 | 7.7° | 0.5° |
| C1 | C2 | N3 | C5 | 11.8° | 0.5° |
| C1 | C2 | N3 | C13 | 144.0° | 180.0° |
| C2 | C1 | H6 | H7 | 124.3° | 122.3° |
| C1 | C2 | C27 | H15 | 180.0° | 60.0° |
| C1 | C2 | C27 | H16 | 60.0° | 180.0° |
| C1 | C2 | C27 | H17 | 60.0° | 60.0° |
| C1 | N4 | C7 | C12 | 0.0° | 0.0° |
| N4 | C1 | C2 | C27 | 105.4° | 118.8° |
| N4 | C1 | C2 | N3 | 11.0° | 0.6° |
| C1 | N4 | C7 | C5 | 179.9° | 179.5° |
| C1 | N4 | C7 | C8 | 179.9° | 179.7° |
| C1 | N4 | C5 | N3 | 0.8° | 0.2° |
| C1 | N4 | C5 | N6 | 179.9° | 179.8° |
| N4 | C1 | H6 | H7 | 124.3° | 122.7° |
| N4 | C1 | C2 | H8 | 132.8° | 118.9° |
| C11 | C12 | C7 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C11 | C12 | C7 | N4 | 179.7° | 180.0° |
| C11 | C12 | C7 | C8 | 0.1° | 0.3° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H1 | 179.7° | 179.8° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | N4 | C8 | 179.9° | 179.7° |
| C12 | C7 | N4 | C5 | 179.9° | 179.4° |
| C12 | C7 | C8 | C9 | 0.1° | 0.5° |
| C12 | C7 | C8 | N6 | 179.8° | 179.9° |
| C7 | C12 | C11 | H2 | 179.9° | 180.0° |
| C11 | C10 | C9 | H1 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.5° | 0.3° |
| C11 | C10 | C9 | H3 | 179.5° | 179.7° |
| C10 | C11 | C12 | H4 | 179.9° | 180.0° |
| C27 | C2 | N3 | H8 | 123.4° | 122.4° |
| C27 | C2 | N3 | C5 | 103.7° | 119.0° |
| C27 | C2 | N3 | C13 | 100.5° | 61.5° |
| C27 | C2 | C1 | H6 | 136.1° | 123.0° |
| C27 | C2 | C1 | H7 | 13.1° | 0.6° |
| C2 | C27 | H15 | H16 | 120.0° | 120.0° |
| C2 | C27 | H15 | H17 | 120.0° | 120.1° |
| C2 | C27 | H16 | H17 | 120.0° | 120.0° |
| C2 | N3 | C5 | N4 | 7.1° | 0.2° |
| C2 | N3 | C5 | C13 | 156.7° | 179.5° |
| C2 | N3 | C5 | N6 | 171.6° | 179.2° |
| C2 | N3 | C13 | O14 | 2.6° | 0.1° |
| C2 | N3 | C13 | C15 | 177.7° | 180.0° |
| N3 | C2 | C1 | H6 | 107.5° | 118.8° |
| N3 | C2 | C1 | H7 | 129.5° | 118.8° |
| N3 | C2 | C27 | H15 | 65.8° | 174.8° |
| N3 | C2 | C27 | H16 | 54.2° | 65.2° |
| N3 | C2 | C27 | H17 | 174.2° | 54.7° |
| C7 | N4 | C5 | N3 | 179.1° | 179.9° |
| C7 | N4 | C5 | N6 | 0.0° | 0.6° |
| N4 | C7 | C8 | C9 | 180.0° | 179.7° |
| N4 | C7 | C8 | N6 | 0.3° | 0.1° |
| N4 | C7 | C12 | H4 | 0.3° | 0.0° |
| C7 | N4 | C1 | H6 | 69.3° | 61.5° |
| C7 | N4 | C1 | H7 | 53.7° | 61.0° |
| C5 | N4 | C7 | C8 | 0.2° | 0.3° |
| N4 | C5 | N3 | N6 | 178.8° | 179.3° |
| N4 | C5 | N3 | C13 | 149.6° | 179.7° |
| N4 | C5 | N6 | C8 | 0.2° | 0.6° |
| C5 | N4 | C1 | H6 | 110.8° | 119.1° |
| C5 | N4 | C1 | H7 | 126.2° | 118.5° |
| C7 | C8 | C9 | C10 | 0.4° | 0.5° |
| C7 | C8 | N6 | C5 | 0.3° | 0.5° |
| C7 | C8 | C9 | N6 | 179.6° | 179.4° |
| C7 | C8 | C9 | H3 | 179.6° | 179.5° |
| C8 | C7 | C12 | H4 | 179.9° | 179.7° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | N6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H2 | 179.8° | 180.0° |
| N3 | C5 | N6 | C8 | 178.9° | 180.0° |
| C5 | N3 | C13 | O14 | 155.9° | 179.5° |
| C5 | N3 | C13 | C15 | 24.4° | 0.5° |
| C5 | N3 | C2 | H8 | 132.8° | 118.6° |
| C13 | N3 | C5 | N6 | 31.7° | 0.4° |
| N3 | C13 | O14 | C15 | 179.7° | 179.9° |
| N3 | C13 | C15 | C16 | 174.0° | 179.9° |
| C13 | N3 | C2 | H8 | 22.9° | 60.9° |
| N3 | C13 | C15 | H18 | 53.6° | 60.0° |
| N3 | C13 | C15 | H19 | 65.6° | 60.0° |
| C5 | N6 | C8 | C9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H1 | 179.5° | 180.0° |
| N6 | C8 | C9 | H3 | 0.0° | 0.0° |
| O14 | C13 | C15 | C16 | 6.3° | 0.0° |
| O14 | C13 | C15 | H18 | 126.7° | 119.9° |
| O14 | C13 | C15 | H19 | 114.2° | 120.0° |
| C13 | C15 | C16 | H18 | 120.4° | 120.0° |
| C13 | C15 | C16 | H19 | 120.4° | 120.1° |
| C13 | C15 | C16 | N17 | 38.5° | 90.3° |
| C13 | C15 | C16 | N18 | 141.2° | 90.0° |
| C13 | C15 | H18 | H19 | 118.7° | 120.1° |
| C25 | C21 | N20 | N17 | 0.4° | 0.0° |
| C25 | C21 | N20 | C22 | 179.7° | 180.0° |
| C25 | C21 | N20 | C19 | 179.9° | 179.7° |
| C25 | C21 | C22 | C23 | 179.9° | 179.3° |
| C25 | C21 | C22 | H5 | 0.1° | 0.4° |
| C21 | C25 | H9 | H10 | 120.0° | 120.0° |
| C21 | C25 | H9 | H11 | 120.0° | 120.1° |
| C21 | C25 | H10 | H11 | 120.0° | 120.0° |
| C15 | C16 | N17 | N18 | 179.8° | 179.8° |
| C15 | C16 | N17 | N20 | 179.7° | 179.7° |
| C15 | C16 | N18 | C19 | 179.7° | 180.0° |
| C16 | C15 | H18 | H19 | 118.7° | 120.0° |
| C16 | N17 | N20 | C21 | 179.5° | 180.0° |
| C16 | N17 | N20 | C19 | 0.1° | 0.3° |
| N17 | C16 | N18 | C19 | 0.1° | 0.3° |
| N17 | C16 | C15 | H18 | 81.9° | 29.7° |
| N17 | C16 | C15 | H19 | 159.0° | 149.7° |
| N20 | N17 | C16 | N18 | 0.1° | 0.0° |
| N17 | N20 | C21 | C19 | 179.5° | 179.7° |
| N17 | N20 | C21 | C22 | 179.9° | 180.0° |
| N17 | N20 | C19 | N18 | 0.1° | 0.4° |
| N17 | N20 | C19 | N24 | 180.0° | 179.9° |
| C16 | N18 | C19 | N20 | 0.0° | 0.4° |
| C16 | N18 | C19 | N24 | 180.0° | 180.0° |
| N18 | C16 | C15 | H18 | 98.4° | 150.0° |
| N18 | C16 | C15 | H19 | 20.8° | 30.0° |
| N20 | C21 | C22 | C23 | 0.2° | 0.7° |
| C21 | N20 | C19 | N18 | 179.5° | 179.8° |
| C21 | N20 | C19 | N24 | 0.4° | 0.2° |
| N20 | C21 | C22 | H5 | 179.8° | 179.7° |
| N20 | C21 | C25 | H9 | 89.9° | 90.0° |
| N20 | C21 | C25 | H10 | 150.1° | 150.0° |
| N20 | C21 | C25 | H11 | 30.1° | 30.0° |
| C22 | C21 | N20 | C19 | 0.4° | 0.3° |
| C21 | C22 | C23 | H5 | 180.0° | 179.0° |
| C21 | C22 | C23 | N24 | 0.1° | 1.0° |
| C21 | C22 | C23 | C26 | 179.8° | 178.9° |
| C22 | C21 | C25 | H9 | 89.8° | 90.0° |
| C22 | C21 | C25 | H10 | 30.1° | 30.0° |
| C22 | C21 | C25 | H11 | 150.2° | 150.0° |
| N20 | C19 | N18 | N24 | 180.0° | 179.6° |
| N20 | C19 | N24 | C23 | 0.3° | 0.5° |
| C22 | C23 | N24 | C19 | 0.1° | 0.9° |
| C22 | C23 | N24 | C26 | 179.9° | 179.9° |
| C22 | C23 | C26 | H12 | 179.9° | 89.9° |
| C22 | C23 | C26 | H13 | 59.9° | 150.0° |
| C22 | C23 | C26 | H14 | 60.1° | 30.0° |
| N18 | C19 | N24 | C23 | 179.7° | 180.0° |
| C19 | N24 | C23 | C26 | 179.8° | 179.0° |
| N24 | C23 | C22 | H5 | 180.0° | 180.0° |
| N24 | C23 | C26 | H12 | 0.0° | 90.0° |
| N24 | C23 | C26 | H13 | 120.0° | 30.1° |
| N24 | C23 | C26 | H14 | 120.0° | 150.0° |
| C26 | C23 | C22 | H5 | 0.2° | 0.0° |
| C23 | C26 | H12 | H13 | 120.0° | 120.0° |
| C23 | C26 | H12 | H14 | 120.0° | 120.0° |
| C23 | C26 | H13 | H14 | 120.0° | 119.9° |
| H1 | C10 | C11 | H2 | 0.2° | 0.2° |
| H1 | C10 | C9 | H3 | 0.5° | 0.0° |
| H2 | C11 | C12 | H4 | 0.1° | 0.0° |
| H6 | C1 | C2 | H8 | 14.3° | 0.7° |
| H7 | C1 | C2 | H8 | 108.8° | 121.7° |
| H8 | C2 | C27 | H15 | 58.2° | 62.4° |
| H8 | C2 | C27 | H16 | 178.2° | 57.6° |
| H8 | C2 | C27 | H17 | 61.8° | 177.6° |
| H9 | C25 | H10 | H11 | 120.0° | 120.0° |
| H12 | C26 | H13 | H14 | 120.0° | 120.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
