A1C1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| N26 | C25 | doub | 1.29Å | 1.25Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N24 | sing | 1.37Å | 1.49Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| O20 | C19 | doub | 1.21Å | 1.18Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.40Å | |
| C11 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.44Å | |
| N18 | C17 | sing | 1.47Å | 1.48Å | |
| C19 | C21 | sing | 1.51Å | 1.54Å | |
| C07 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.48Å | 1.55Å | |
| N24 | C27 | sing | 1.48Å | 1.35Å | |
| N24 | C23 | sing | 1.47Å | 1.57Å | |
| C28 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.56Å | |
| C27 | C21 | sing | 1.55Å | 1.65Å | |
| C23 | C22 | sing | 1.54Å | 1.59Å | |
| C05 | O06 | doub | 1.22Å | 1.18Å | |
| C05 | N04 | sing | 1.35Å | 1.46Å | |
| C21 | C22 | sing | 1.55Å | 1.32Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | trip | 1.17Å | 1.23Å | |
| C02 | C03 | sing | 1.47Å | 1.56Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.05Å | 1.06Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| N04 | H22 | sing | 0.97Å | 1.00Å | |
| N18 | H23 | sing | 0.97Å | 1.00Å | |
| N26 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 119.9° | 120.3° |
| C09 | C10 | C11 | 120.1° | 120.2° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C10 | C09 | H14 | 120.1° | 119.9° |
| C09 | C08 | C07 | 119.9° | 120.1° |
| C09 | C08 | H13 | 120.0° | 120.0° |
| C08 | C09 | H14 | 120.1° | 119.8° |
| N26 | C25 | N24 | 119.1° | 120.0° |
| N26 | C25 | H18 | 120.5° | 120.0° |
| C25 | N26 | H24 | 112.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | C29 | 120.0° | 119.9° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C25 | N24 | C27 | 127.4° | 125.6° |
| C25 | N24 | C23 | 128.1° | 125.7° |
| N24 | C25 | H18 | 120.5° | 120.0° |
| C08 | C07 | C29 | 120.2° | 119.8° |
| C08 | C07 | C05 | 120.4° | 120.1° |
| C07 | C08 | H13 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.3° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | H2 | 119.9° | 120.0° |
| C13 | C14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.4° | 120.1° |
| C13 | C12 | C28 | 120.0° | 119.8° |
| C12 | C13 | H2 | 119.8° | 120.1° |
| O20 | C19 | N18 | 118.8° | 120.0° |
| O20 | C19 | C21 | 118.5° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.3° |
| C14 | C15 | H3 | 120.1° | 119.8° |
| C15 | C14 | H15 | 120.0° | 119.9° |
| C12 | C11 | C29 | 119.8° | 120.1° |
| C11 | C12 | C28 | 120.5° | 120.1° |
| C11 | C29 | C07 | 119.9° | 119.8° |
| C11 | C29 | H21 | 120.1° | 120.1° |
| C12 | C28 | C16 | 119.5° | 119.9° |
| C12 | C28 | H9 | 120.3° | 120.1° |
| C15 | C16 | C28 | 120.5° | 120.1° |
| C15 | C16 | C17 | 118.5° | 120.0° |
| C16 | C15 | H3 | 120.1° | 119.9° |
| C19 | N18 | C17 | 122.9° | 120.0° |
| N18 | C19 | C21 | 122.7° | 120.0° |
| C19 | N18 | H23 | 118.5° | 120.0° |
| N18 | C17 | C16 | 106.6° | 109.5° |
| N18 | C17 | H4 | 110.2° | 109.5° |
| N18 | C17 | H5 | 110.2° | 109.4° |
| C17 | N18 | H23 | 118.6° | 120.0° |
| C19 | C21 | C27 | 106.2° | 111.0° |
| C19 | C21 | C22 | 108.8° | 111.0° |
| C19 | C21 | H6 | 111.0° | 110.9° |
| C29 | C07 | C05 | 119.4° | 120.1° |
| C07 | C29 | H21 | 120.0° | 120.1° |
| C07 | C05 | O06 | 119.7° | 120.0° |
| C07 | C05 | N04 | 120.0° | 120.0° |
| C27 | N24 | C23 | 104.4° | 108.7° |
| N24 | C27 | C21 | 104.1° | 104.8° |
| N24 | C27 | H19 | 110.8° | 110.4° |
| N24 | C27 | H20 | 110.8° | 110.5° |
| N24 | C23 | C22 | 104.2° | 107.3° |
| N24 | C23 | H16 | 110.7° | 109.8° |
| N24 | C23 | H17 | 110.7° | 110.0° |
| C28 | C16 | C17 | 121.1° | 119.9° |
| C16 | C28 | H9 | 120.3° | 120.0° |
| C16 | C17 | H4 | 110.2° | 109.5° |
| C16 | C17 | H5 | 110.2° | 109.4° |
| C27 | C21 | C22 | 105.8° | 101.6° |
| C27 | C21 | H6 | 109.6° | 111.0° |
| C21 | C27 | H19 | 110.8° | 110.4° |
| C21 | C27 | H20 | 110.8° | 110.4° |
| C23 | C22 | C21 | 106.5° | 102.9° |
| C23 | C22 | H7 | 110.2° | 110.7° |
| C23 | C22 | H8 | 110.2° | 110.9° |
| C22 | C23 | H16 | 110.8° | 109.9° |
| C22 | C23 | H17 | 110.8° | 109.9° |
| O06 | C05 | N04 | 120.3° | 120.0° |
| C05 | N04 | C03 | 120.6° | 120.0° |
| C05 | N04 | H22 | 119.7° | 120.0° |
| C22 | C21 | H6 | 114.8° | 111.0° |
| C21 | C22 | H7 | 110.2° | 110.7° |
| C21 | C22 | H8 | 110.2° | 110.7° |
| N04 | C03 | C02 | 109.1° | 109.4° |
| N04 | C03 | H11 | 109.6° | 109.4° |
| N04 | C03 | H12 | 109.5° | 109.5° |
| C03 | N04 | H22 | 119.7° | 120.0° |
| C01 | C02 | C03 | 179.9° | 179.9° |
| C02 | C01 | H10 | 180.0° | 179.9° |
| C02 | C03 | H11 | 109.6° | 109.5° |
| C02 | C03 | H12 | 109.6° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 110.6° |
| H11 | C03 | H12 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.9° |
| H19 | C27 | H20 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H14 | 180.0° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 0.3° | 0.6° |
| C09 | C10 | C11 | C12 | 179.9° | 179.8° |
| C09 | C10 | C11 | C29 | 0.0° | 0.3° |
| C10 | C09 | C08 | H13 | 179.8° | 179.8° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | C08 | C07 | H13 | 180.0° | 179.2° |
| C09 | C08 | C07 | C29 | 0.1° | 0.8° |
| C09 | C08 | C07 | C05 | 179.7° | 179.7° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| N26 | C25 | N24 | H18 | 180.0° | 180.0° |
| N26 | C25 | N24 | C27 | 0.9° | 180.0° |
| N26 | C25 | N24 | C23 | 179.4° | 0.1° |
| C10 | C11 | C12 | C13 | 38.0° | 180.0° |
| C10 | C11 | C12 | C29 | 179.9° | 179.9° |
| C10 | C11 | C12 | C28 | 142.6° | 0.0° |
| C10 | C11 | C29 | C07 | 0.1° | 0.1° |
| C11 | C10 | C09 | H14 | 179.8° | 180.0° |
| C10 | C11 | C29 | H21 | 179.9° | 179.5° |
| C25 | N24 | C27 | C23 | 178.8° | 179.9° |
| C25 | N24 | C27 | C21 | 143.5° | 155.9° |
| C25 | N24 | C23 | C22 | 155.8° | 179.0° |
| C25 | N24 | C23 | H16 | 36.7° | 59.7° |
| C25 | N24 | C23 | H17 | 85.0° | 61.5° |
| C25 | N24 | C27 | H19 | 97.4° | 85.3° |
| C25 | N24 | C27 | H20 | 24.3° | 37.1° |
| N24 | C25 | N26 | H24 | 180.0° | 180.0° |
| C08 | C07 | C29 | C11 | 0.1° | 0.4° |
| C08 | C07 | C29 | C05 | 179.8° | 179.5° |
| C08 | C07 | C05 | O06 | 45.3° | 179.5° |
| C08 | C07 | C05 | N04 | 134.9° | 0.5° |
| C07 | C08 | C09 | H14 | 179.7° | 179.5° |
| C08 | C07 | C29 | H21 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | C28 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H3 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | C28 | 179.4° | 180.0° |
| C13 | C12 | C11 | C29 | 141.9° | 0.0° |
| C13 | C12 | C28 | C16 | 0.1° | 0.0° |
| C13 | C12 | C28 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| O20 | C19 | N18 | C21 | 179.4° | 179.9° |
| O20 | C19 | N18 | C17 | 179.7° | 0.0° |
| O20 | C19 | C21 | C27 | 47.9° | 112.2° |
| O20 | C19 | C21 | C22 | 65.7° | 0.1° |
| O20 | C19 | C21 | H6 | 167.0° | 123.9° |
| O20 | C19 | N18 | H23 | 0.4° | 179.9° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | C28 | 0.8° | 0.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | C14 | C13 | H2 | 180.0° | 179.7° |
| C12 | C11 | C29 | C07 | 180.0° | 180.0° |
| C11 | C12 | C28 | C16 | 179.5° | 180.0° |
| C12 | C11 | C10 | H1 | 0.2° | 0.0° |
| C11 | C12 | C13 | H2 | 0.2° | 0.3° |
| C11 | C12 | C28 | H9 | 0.5° | 0.0° |
| C12 | C11 | C29 | H21 | 0.0° | 0.4° |
| C29 | C11 | C12 | C28 | 37.5° | 179.9° |
| C11 | C29 | C07 | H21 | 180.0° | 179.6° |
| C11 | C29 | C07 | C05 | 179.9° | 180.0° |
| C29 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C28 | C16 | C15 | 0.5° | 0.0° |
| C12 | C28 | C16 | H9 | 180.0° | 180.0° |
| C12 | C28 | C16 | C17 | 179.5° | 179.9° |
| C28 | C12 | C13 | H2 | 179.7° | 179.7° |
| C15 | C16 | C17 | N18 | 69.6° | 90.0° |
| C15 | C16 | C28 | C17 | 179.0° | 180.0° |
| C15 | C16 | C17 | H4 | 170.8° | 150.0° |
| C15 | C16 | C17 | H5 | 49.9° | 30.0° |
| C15 | C16 | C28 | H9 | 179.5° | 180.0° |
| C16 | C15 | C14 | H15 | 179.5° | 180.0° |
| C19 | N18 | C17 | H23 | 180.0° | 180.0° |
| C19 | N18 | C17 | C16 | 120.9° | 179.9° |
| N18 | C19 | C21 | C27 | 131.6° | 67.8° |
| N18 | C19 | C21 | C22 | 114.9° | 180.0° |
| C19 | N18 | C17 | H4 | 119.6° | 60.0° |
| C19 | N18 | C17 | H5 | 1.3° | 60.0° |
| N18 | C19 | C21 | H6 | 12.4° | 56.2° |
| C17 | N18 | C19 | C21 | 0.3° | 180.0° |
| N18 | C17 | C16 | C28 | 109.4° | 90.0° |
| N18 | C17 | C16 | H4 | 119.6° | 120.0° |
| N18 | C17 | C16 | H5 | 119.5° | 119.9° |
| N18 | C17 | H4 | H5 | 121.3° | 120.0° |
| C19 | C21 | C27 | N24 | 75.8° | 155.1° |
| C19 | C21 | C27 | C22 | 115.6° | 118.1° |
| C19 | C21 | C27 | H6 | 120.1° | 123.8° |
| C19 | C21 | C22 | C23 | 90.8° | 153.6° |
| C19 | C21 | C22 | H6 | 125.1° | 123.8° |
| C19 | C21 | C22 | H7 | 28.7° | 88.0° |
| C19 | C21 | C22 | H8 | 149.6° | 35.1° |
| C19 | C21 | C27 | H19 | 165.1° | 36.3° |
| C19 | C21 | C27 | H20 | 43.4° | 86.0° |
| C21 | C19 | N18 | H23 | 179.8° | 0.0° |
| C29 | C07 | C05 | O06 | 134.5° | 0.0° |
| C29 | C07 | C05 | N04 | 45.3° | 179.9° |
| C29 | C07 | C08 | H13 | 179.9° | 179.9° |
| C07 | C05 | O06 | N04 | 179.8° | 180.0° |
| C07 | C05 | N04 | C03 | 179.9° | 180.0° |
| C05 | C07 | C08 | H13 | 0.3° | 0.5° |
| C05 | C07 | C29 | H21 | 0.1° | 0.4° |
| C07 | C05 | N04 | H22 | 0.1° | 0.1° |
| N24 | C27 | C21 | H19 | 119.2° | 118.8° |
| N24 | C27 | C21 | H20 | 119.1° | 118.9° |
| C27 | N24 | C23 | C22 | 22.9° | 1.1° |
| N24 | C27 | C21 | C22 | 39.8° | 37.0° |
| N24 | C27 | C21 | H6 | 164.2° | 81.1° |
| C27 | N24 | C23 | H16 | 142.1° | 120.5° |
| C27 | N24 | C23 | H17 | 96.2° | 118.4° |
| C27 | N24 | C25 | H18 | 179.1° | 0.0° |
| N24 | C27 | H19 | H20 | 122.5° | 122.4° |
| C23 | N24 | C27 | C21 | 35.3° | 24.2° |
| N24 | C23 | C22 | H16 | 119.1° | 119.4° |
| N24 | C23 | C22 | H17 | 119.2° | 119.6° |
| N24 | C23 | C22 | C21 | 3.0° | 22.2° |
| N24 | C23 | C22 | H7 | 122.5° | 140.5° |
| N24 | C23 | C22 | H8 | 116.5° | 96.3° |
| N24 | C23 | H16 | H17 | 122.4° | 121.2° |
| C23 | N24 | C25 | H18 | 0.6° | 179.9° |
| C23 | N24 | C27 | H19 | 83.8° | 94.6° |
| C23 | N24 | C27 | H20 | 154.5° | 143.0° |
| C28 | C16 | C15 | H3 | 179.2° | 180.0° |
| C28 | C16 | C17 | H4 | 10.1° | 30.1° |
| C28 | C16 | C17 | H5 | 131.0° | 150.1° |
| C17 | C16 | C15 | H3 | 0.2° | 0.1° |
| C16 | C17 | H4 | H5 | 121.3° | 120.0° |
| C17 | C16 | C28 | H9 | 0.5° | 0.0° |
| C16 | C17 | N18 | H23 | 59.2° | 0.0° |
| C27 | C21 | C22 | C23 | 23.0° | 35.5° |
| C27 | C21 | C22 | H6 | 121.1° | 118.1° |
| C27 | C21 | C22 | H7 | 142.5° | 153.9° |
| C27 | C21 | C22 | H8 | 96.6° | 83.0° |
| C21 | C27 | H19 | H20 | 122.5° | 122.3° |
| C23 | C22 | C21 | H7 | 119.6° | 118.4° |
| C23 | C22 | C21 | H8 | 119.5° | 118.5° |
| C23 | C22 | C21 | H6 | 144.0° | 82.6° |
| C23 | C22 | H7 | H8 | 121.4° | 123.4° |
| C22 | C23 | H16 | H17 | 122.5° | 121.0° |
| O06 | C05 | N04 | C03 | 0.3° | 0.1° |
| O06 | C05 | N04 | H22 | 179.6° | 179.9° |
| C05 | N04 | C03 | H22 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 124.2° | 180.0° |
| C05 | N04 | C03 | H11 | 115.9° | 60.1° |
| C05 | N04 | C03 | H12 | 4.2° | 60.0° |
| C21 | C22 | H7 | H8 | 121.3° | 123.2° |
| C21 | C22 | C23 | H16 | 116.2° | 97.2° |
| C21 | C22 | C23 | H17 | 122.1° | 141.8° |
| C22 | C21 | C27 | H19 | 79.4° | 81.8° |
| C22 | C21 | C27 | H20 | 158.9° | 156.0° |
| N04 | C03 | C02 | C01 | 32.3° | 158.7° |
| N04 | C03 | C02 | H11 | 119.9° | 119.9° |
| N04 | C03 | C02 | H12 | 119.9° | 120.0° |
| N04 | C03 | H11 | H12 | 120.1° | 120.0° |
| C01 | C02 | C03 | H11 | 152.3° | 81.3° |
| C01 | C02 | C03 | H12 | 87.6° | 38.7° |
| C03 | C02 | C01 | H10 | 158.5° | 154.0° |
| C02 | C03 | H11 | H12 | 120.2° | 120.1° |
| C02 | C03 | N04 | H22 | 55.8° | 0.1° |
| H1 | C10 | C09 | H14 | 0.2° | 0.2° |
| H2 | C13 | C14 | H15 | 0.0° | 0.3° |
| H3 | C15 | C14 | H15 | 0.5° | 0.0° |
| H4 | C17 | N18 | H23 | 60.4° | 120.0° |
| H5 | C17 | N18 | H23 | 178.7° | 119.9° |
| H6 | C21 | C22 | H7 | 96.4° | 35.7° |
| H6 | C21 | C22 | H8 | 24.5° | 158.8° |
| H6 | C21 | C27 | H19 | 45.0° | 160.1° |
| H6 | C21 | C27 | H20 | 76.7° | 37.9° |
| H7 | C22 | C23 | H16 | 3.4° | 21.2° |
| H7 | C22 | C23 | H17 | 118.3° | 99.9° |
| H8 | C22 | C23 | H16 | 124.3° | 144.4° |
| H8 | C22 | C23 | H17 | 2.6° | 23.3° |
| H11 | C03 | N04 | H22 | 64.1° | 120.1° |
| H12 | C03 | N04 | H22 | 175.8° | 119.9° |
| H13 | C08 | C09 | H14 | 0.2° | 0.3° |
| H18 | C25 | N26 | H24 | 0.0° | 0.1° |
