V54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | O15 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.47Å | |
| C06 | N29 | doub | 1.32Å | 1.36Å | Aromatic |
| C07 | N08 | sing | 1.47Å | 1.48Å | |
| C17 | C27 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.36Å | |
| C14 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | N29 | sing | 1.32Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.39Å | |
| C10 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | C26 | sing | 1.42Å | 1.40Å | Aromatic |
| N08 | C09 | sing | 1.47Å | 1.44Å | |
| C27 | C26 | sing | 1.41Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| C26 | N25 | doub | 1.34Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.44Å | Aromatic |
| N25 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.39Å | 1.39Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| N01 | H19 | sing | 0.97Å | 1.00Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| N08 | H21 | sing | 1.01Å | 1.00Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 120.6° | 118.5° |
| C04 | C05 | C06 | 117.4° | 119.3° |
| C05 | C04 | H2 | 119.7° | 120.8° |
| C04 | C05 | H3 | 121.3° | 120.4° |
| C04 | C03 | C02 | 118.1° | 119.1° |
| C04 | C03 | H1 | 121.0° | 120.4° |
| C03 | C04 | H2 | 119.7° | 120.7° |
| C05 | C06 | C07 | 122.5° | 119.6° |
| C05 | C06 | N29 | 124.0° | 120.9° |
| C06 | C05 | H3 | 121.3° | 120.3° |
| C13 | C12 | C11 | 121.4° | 120.1° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| C13 | C12 | H9 | 119.3° | 119.9° |
| C12 | C13 | H10 | 120.2° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H8 | 120.0° | 120.0° |
| C11 | C12 | H9 | 119.3° | 120.0° |
| C13 | C14 | O15 | 120.7° | 120.1° |
| C13 | C14 | C28 | 118.5° | 119.9° |
| C14 | C13 | H10 | 120.2° | 120.0° |
| C19 | C18 | C17 | 121.6° | 120.8° |
| C18 | C19 | C20 | 121.4° | 119.7° |
| C19 | C18 | H13 | 119.2° | 119.6° |
| C18 | C19 | H14 | 119.3° | 120.2° |
| C18 | C17 | C16 | 122.6° | 119.5° |
| C18 | C17 | C27 | 116.8° | 121.1° |
| C17 | C18 | H13 | 119.2° | 119.6° |
| C03 | C02 | N29 | 122.4° | 120.6° |
| C03 | C02 | N01 | 119.4° | 119.7° |
| C02 | C03 | H1 | 120.9° | 120.5° |
| C17 | C16 | O15 | 114.6° | 109.5° |
| C16 | C17 | C27 | 120.6° | 119.5° |
| C17 | C16 | H11 | 108.2° | 109.5° |
| C17 | C16 | H12 | 108.2° | 109.5° |
| C16 | O15 | C14 | 120.1° | 117.0° |
| O15 | C16 | H11 | 108.2° | 109.4° |
| O15 | C16 | H12 | 108.2° | 109.5° |
| C19 | C20 | C21 | 123.0° | 121.3° |
| C19 | C20 | C26 | 118.4° | 119.6° |
| C20 | C19 | H14 | 119.3° | 120.2° |
| C11 | C10 | C28 | 118.4° | 120.0° |
| C11 | C10 | C09 | 119.9° | 119.9° |
| C10 | C11 | H8 | 120.0° | 119.9° |
| C07 | C06 | N29 | 113.4° | 119.5° |
| C06 | C07 | N08 | 104.8° | 109.5° |
| C06 | C07 | H4 | 110.6° | 109.5° |
| C06 | C07 | H5 | 110.6° | 109.4° |
| C06 | N29 | C02 | 117.4° | 121.6° |
| C07 | N08 | C09 | 116.8° | 111.0° |
| N08 | C07 | H4 | 110.6° | 109.5° |
| N08 | C07 | H5 | 110.6° | 109.4° |
| C07 | N08 | H21 | 107.6° | 111.0° |
| C17 | C27 | C26 | 123.0° | 119.8° |
| C17 | C27 | H17 | 118.5° | 120.1° |
| O15 | C14 | C28 | 120.8° | 120.1° |
| C14 | C28 | C10 | 122.2° | 120.0° |
| C14 | C28 | H18 | 118.9° | 120.1° |
| N29 | C02 | N01 | 118.2° | 119.7° |
| C02 | N01 | H19 | 109.5° | 120.0° |
| C02 | N01 | H20 | 109.4° | 120.0° |
| C28 | C10 | C09 | 121.7° | 120.0° |
| C10 | C28 | H18 | 118.9° | 120.0° |
| C10 | C09 | N08 | 113.5° | 109.5° |
| C10 | C09 | H6 | 108.5° | 109.5° |
| C10 | C09 | H7 | 108.5° | 109.4° |
| C21 | C20 | C26 | 118.6° | 119.1° |
| C20 | C21 | C22 | 119.6° | 118.3° |
| C20 | C21 | H15 | 120.2° | 120.8° |
| C20 | C26 | C27 | 118.8° | 119.1° |
| C20 | C26 | N25 | 122.8° | 119.9° |
| N08 | C09 | H6 | 108.4° | 109.5° |
| N08 | C09 | H7 | 108.5° | 109.5° |
| C09 | N08 | H21 | 107.6° | 111.0° |
| C27 | C26 | N25 | 118.4° | 121.0° |
| C26 | C27 | H17 | 118.5° | 120.1° |
| C21 | C22 | C23 | 118.5° | 119.9° |
| C22 | C21 | H15 | 120.2° | 120.8° |
| C21 | C22 | H16 | 120.7° | 120.1° |
| C26 | N25 | C23 | 117.2° | 121.2° |
| C22 | C23 | N25 | 123.3° | 121.6° |
| C22 | C23 | N24 | 118.6° | 119.2° |
| C23 | C22 | H16 | 120.7° | 120.0° |
| N25 | C23 | N24 | 118.1° | 119.2° |
| C23 | N24 | H23 | 109.5° | 120.0° |
| C23 | N24 | H24 | 109.5° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C09 | H7 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.4° | 109.4° |
| H19 | N01 | H20 | 109.5° | 120.0° |
| H23 | N24 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 179.1° | 179.9° |
| C04 | C05 | C06 | N29 | 1.0° | 0.1° |
| C05 | C04 | C03 | H1 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | N29 | 0.5° | 0.0° |
| C04 | C03 | C02 | N01 | 179.9° | 179.7° |
| C03 | C04 | C05 | H3 | 179.4° | 180.0° |
| C05 | C06 | C07 | N29 | 178.3° | 179.9° |
| C05 | C06 | C07 | N08 | 160.4° | 94.9° |
| C05 | C06 | N29 | C02 | 0.6° | 0.0° |
| C06 | C05 | C04 | H2 | 179.4° | 179.9° |
| C05 | C06 | C07 | H4 | 41.2° | 145.1° |
| C05 | C06 | C07 | H5 | 80.4° | 25.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | O15 | 179.5° | 179.9° |
| C12 | C13 | C14 | C28 | 0.3° | 0.0° |
| C13 | C12 | C11 | H8 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C28 | 0.4° | 0.0° |
| C12 | C11 | C10 | C09 | 179.4° | 179.7° |
| C11 | C12 | C13 | H10 | 179.9° | 180.0° |
| C13 | C14 | O15 | C16 | 2.7° | 0.1° |
| C13 | C14 | O15 | C28 | 179.2° | 179.9° |
| C13 | C14 | C28 | C10 | 0.6° | 0.1° |
| C14 | C13 | C12 | H9 | 179.9° | 180.0° |
| C13 | C14 | C28 | H18 | 179.4° | 179.7° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | C27 | 0.5° | 0.4° |
| C18 | C19 | C20 | C21 | 179.6° | 180.0° |
| C18 | C19 | C20 | C26 | 0.4° | 0.0° |
| C18 | C17 | C16 | C27 | 179.3° | 179.6° |
| C18 | C17 | C16 | O15 | 162.5° | 89.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C18 | C17 | C27 | C26 | 0.1° | 0.6° |
| C18 | C17 | C16 | H11 | 41.7° | 30.3° |
| C18 | C17 | C16 | H12 | 76.8° | 150.3° |
| C17 | C18 | C19 | H14 | 179.7° | 180.0° |
| C18 | C17 | C27 | H17 | 179.9° | 179.8° |
| C03 | C02 | N29 | C06 | 0.2° | 0.0° |
| C03 | C02 | N29 | N01 | 179.6° | 179.6° |
| C02 | C03 | C04 | H2 | 179.9° | 180.0° |
| C03 | C02 | N01 | H19 | 179.6° | 179.7° |
| C03 | C02 | N01 | H20 | 59.6° | 0.3° |
| C17 | C16 | O15 | H11 | 120.8° | 120.0° |
| C17 | C16 | O15 | H12 | 120.8° | 120.0° |
| C17 | C16 | O15 | C14 | 174.5° | 180.0° |
| C16 | C17 | C27 | C26 | 179.4° | 179.8° |
| C17 | C16 | H11 | H12 | 117.7° | 120.0° |
| C16 | C17 | C18 | H13 | 0.2° | 0.0° |
| C16 | C17 | C27 | H17 | 0.6° | 0.1° |
| O15 | C16 | C17 | C27 | 16.8° | 89.9° |
| C16 | O15 | C14 | C28 | 178.0° | 180.0° |
| O15 | C16 | H11 | H12 | 117.7° | 120.0° |
| C19 | C20 | C21 | C26 | 180.0° | 180.0° |
| C19 | C20 | C26 | C27 | 0.8° | 0.2° |
| C19 | C20 | C21 | C22 | 179.4° | 180.0° |
| C19 | C20 | C26 | N25 | 179.6° | 180.0° |
| C20 | C19 | C18 | H13 | 179.7° | 179.9° |
| C19 | C20 | C21 | H15 | 0.6° | 0.0° |
| C11 | C10 | C28 | C14 | 0.6° | 0.1° |
| C11 | C10 | C28 | C09 | 179.0° | 179.7° |
| C11 | C10 | C09 | N08 | 108.2° | 89.7° |
| C11 | C10 | C09 | H6 | 12.3° | 30.3° |
| C11 | C10 | C09 | H7 | 131.1° | 150.3° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C11 | C10 | C28 | H18 | 179.4° | 179.7° |
| C06 | C07 | N08 | H4 | 119.2° | 120.0° |
| C06 | C07 | N08 | H5 | 119.2° | 120.0° |
| C07 | C06 | N29 | C02 | 178.9° | 179.9° |
| C06 | C07 | N08 | C09 | 172.5° | 180.0° |
| C07 | C06 | C05 | H3 | 0.9° | 0.1° |
| C06 | C07 | H4 | H5 | 122.2° | 120.0° |
| C06 | C07 | N08 | H21 | 51.4° | 56.0° |
| N29 | C06 | C07 | N08 | 17.9° | 85.0° |
| C06 | N29 | C02 | N01 | 179.7° | 179.7° |
| N29 | C06 | C05 | H3 | 179.0° | 180.0° |
| N29 | C06 | C07 | H4 | 137.2° | 35.1° |
| N29 | C06 | C07 | H5 | 101.3° | 155.1° |
| C07 | N08 | C09 | C10 | 79.1° | 179.9° |
| C07 | N08 | C09 | H21 | 121.0° | 123.9° |
| N08 | C07 | H4 | H5 | 122.2° | 120.0° |
| C07 | N08 | C09 | H6 | 41.5° | 60.0° |
| C07 | N08 | C09 | H7 | 160.3° | 60.0° |
| C17 | C27 | C26 | C20 | 0.6° | 0.5° |
| C17 | C27 | C26 | H17 | 180.0° | 179.6° |
| C17 | C27 | C26 | N25 | 179.4° | 179.7° |
| C27 | C17 | C16 | H11 | 137.5° | 150.1° |
| C27 | C17 | C16 | H12 | 104.0° | 30.1° |
| C27 | C17 | C18 | H13 | 179.5° | 179.6° |
| O15 | C14 | C28 | C10 | 179.8° | 180.0° |
| O15 | C14 | C13 | H10 | 0.5° | 0.1° |
| C14 | O15 | C16 | H11 | 64.8° | 60.0° |
| C14 | O15 | C16 | H12 | 53.7° | 59.9° |
| O15 | C14 | C28 | H18 | 0.2° | 0.2° |
| C14 | C28 | C10 | H18 | 180.0° | 179.8° |
| C14 | C28 | C10 | C09 | 179.6° | 179.8° |
| C28 | C14 | C13 | H10 | 179.7° | 180.0° |
| N29 | C02 | C03 | H1 | 179.5° | 179.9° |
| N29 | C02 | N01 | H19 | 0.0° | 0.1° |
| N29 | C02 | N01 | H20 | 120.0° | 179.9° |
| N01 | C02 | C03 | H1 | 0.1° | 0.3° |
| C02 | N01 | H19 | H20 | 120.0° | 180.0° |
| C28 | C10 | C09 | N08 | 72.8° | 90.0° |
| C28 | C10 | C09 | H6 | 166.6° | 150.0° |
| C28 | C10 | C09 | H7 | 47.8° | 30.0° |
| C28 | C10 | C11 | H8 | 179.5° | 180.0° |
| C10 | C09 | N08 | H6 | 120.6° | 120.0° |
| C10 | C09 | N08 | H7 | 120.6° | 119.9° |
| C10 | C09 | H6 | H7 | 118.2° | 119.9° |
| C09 | C10 | C11 | H8 | 0.6° | 0.4° |
| C09 | C10 | C28 | H18 | 0.4° | 0.0° |
| C10 | C09 | N08 | H21 | 41.9° | 56.1° |
| C21 | C20 | C26 | C27 | 179.1° | 179.7° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C21 | C20 | C26 | N25 | 0.4° | 0.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C21 | C20 | C19 | H14 | 0.4° | 0.0° |
| C20 | C21 | C22 | H16 | 179.4° | 179.9° |
| C20 | C26 | C27 | N25 | 178.8° | 179.8° |
| C26 | C20 | C21 | C22 | 0.6° | 0.0° |
| C20 | C26 | N25 | C23 | 0.2° | 0.0° |
| C26 | C20 | C19 | H14 | 179.6° | 180.0° |
| C26 | C20 | C21 | H15 | 179.4° | 180.0° |
| C20 | C26 | C27 | H17 | 179.4° | 179.8° |
| C09 | N08 | C07 | H4 | 68.3° | 60.0° |
| C09 | N08 | C07 | H5 | 53.2° | 60.0° |
| N08 | C09 | H6 | H7 | 118.1° | 120.1° |
| C27 | C26 | N25 | C23 | 178.9° | 179.7° |
| C21 | C22 | C23 | H16 | 180.0° | 179.9° |
| C21 | C22 | C23 | N25 | 0.4° | 0.0° |
| C21 | C22 | C23 | N24 | 179.6° | 180.0° |
| C26 | N25 | C23 | C22 | 0.2° | 0.0° |
| C26 | N25 | C23 | N24 | 179.4° | 180.0° |
| N25 | C26 | C27 | H17 | 0.6° | 0.1° |
| C22 | C23 | N25 | N24 | 179.2° | 180.0° |
| C23 | C22 | C21 | H15 | 179.4° | 180.0° |
| C22 | C23 | N24 | H23 | 179.3° | 0.0° |
| C22 | C23 | N24 | H24 | 59.3° | 180.0° |
| N25 | C23 | C22 | H16 | 179.6° | 180.0° |
| N25 | C23 | N24 | H23 | 0.0° | 180.0° |
| N25 | C23 | N24 | H24 | 120.0° | 0.0° |
| N24 | C23 | C22 | H16 | 0.4° | 0.1° |
| C23 | N24 | H23 | H24 | 120.0° | 180.0° |
| H1 | C03 | C04 | H2 | 0.1° | 0.0° |
| H2 | C04 | C05 | H3 | 0.6° | 0.0° |
| H4 | C07 | N08 | H21 | 170.6° | 176.0° |
| H5 | C07 | N08 | H21 | 67.8° | 64.0° |
| H6 | C09 | N08 | H21 | 162.5° | 63.9° |
| H7 | C09 | N08 | H21 | 78.7° | 176.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.0° |
| H9 | C12 | C13 | H10 | 0.1° | 0.0° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
| H15 | C21 | C22 | H16 | 0.6° | 0.1° |
