T90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N03 | doub | 1.30Å | 1.31Å | Aromatic |
| C02 | N06 | sing | 1.37Å | 1.34Å | Aromatic |
| N03 | N04 | sing | 1.29Å | 1.34Å | Aromatic |
| C07 | N06 | sing | 1.47Å | 1.44Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C13 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.37Å | 1.33Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.31Å | Aromatic |
| C05 | S14 | sing | 1.76Å | 1.81Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O25 | C23 | doub | 1.21Å | 1.19Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| S14 | C15 | sing | 1.81Å | 1.83Å | |
| C23 | C22 | sing | 1.47Å | 1.53Å | |
| C22 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| O18 | C19 | sing | 1.43Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 125.6° | 126.3° |
| C01 | C02 | N06 | 126.8° | 126.3° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| N03 | C02 | N06 | 107.6° | 107.4° |
| C02 | N03 | N04 | 108.6° | 110.0° |
| C02 | N06 | C07 | 127.9° | 127.2° |
| C02 | N06 | C05 | 107.6° | 105.7° |
| N03 | N04 | C05 | 107.7° | 109.9° |
| N06 | C07 | C08 | 108.6° | 109.5° |
| C07 | N06 | C05 | 124.5° | 127.1° |
| N06 | C07 | H4 | 109.7° | 109.5° |
| N06 | C07 | H5 | 109.7° | 109.5° |
| C07 | C08 | C13 | 120.1° | 120.0° |
| C07 | C08 | C09 | 119.6° | 120.0° |
| C08 | C07 | H4 | 109.7° | 109.5° |
| C08 | C07 | H5 | 109.7° | 109.5° |
| C08 | C13 | C12 | 119.8° | 120.0° |
| C13 | C08 | C09 | 120.3° | 120.0° |
| C08 | C13 | H10 | 120.1° | 119.9° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C12 | C13 | H10 | 120.1° | 120.0° |
| N06 | C05 | N04 | 108.5° | 107.0° |
| N06 | C05 | S14 | 125.8° | 126.5° |
| C08 | C09 | C10 | 119.6° | 120.0° |
| C08 | C09 | H6 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C11 | C12 | H9 | 120.1° | 120.0° |
| N04 | C05 | S14 | 125.8° | 126.5° |
| C05 | S14 | C15 | 106.0° | 100.0° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C10 | C09 | H6 | 120.2° | 120.0° |
| C09 | C10 | H7 | 119.9° | 120.0° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| O25 | C23 | C24 | 120.1° | 120.0° |
| O25 | C23 | C22 | 121.1° | 120.0° |
| C24 | C23 | C22 | 118.7° | 120.0° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| C23 | C24 | H19 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| S14 | C15 | C16 | 115.1° | 109.5° |
| S14 | C15 | H11 | 108.0° | 109.5° |
| S14 | C15 | H12 | 108.0° | 109.5° |
| C23 | C22 | C26 | 120.7° | 120.1° |
| C23 | C22 | C21 | 119.1° | 120.1° |
| C26 | C22 | C21 | 120.2° | 119.8° |
| C22 | C26 | C16 | 120.3° | 119.8° |
| C22 | C26 | H21 | 119.8° | 120.1° |
| C22 | C21 | C20 | 119.5° | 120.0° |
| C22 | C21 | H17 | 120.2° | 120.0° |
| C26 | C16 | C15 | 121.4° | 120.0° |
| C26 | C16 | C17 | 119.2° | 120.0° |
| C16 | C26 | H21 | 119.9° | 120.1° |
| C21 | C20 | C17 | 119.8° | 120.2° |
| C21 | C20 | H16 | 120.1° | 119.9° |
| C20 | C21 | H17 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | H11 | 108.0° | 109.4° |
| C16 | C15 | H12 | 108.1° | 109.5° |
| C16 | C17 | C20 | 121.0° | 120.3° |
| C16 | C17 | O18 | 119.0° | 119.9° |
| C20 | C17 | O18 | 120.0° | 119.9° |
| C17 | C20 | H16 | 120.1° | 119.9° |
| C17 | O18 | C19 | 112.6° | 117.0° |
| O18 | C19 | H13 | 109.5° | 109.5° |
| O18 | C19 | H14 | 109.5° | 109.5° |
| O18 | C19 | H15 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.4° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H18 | C24 | H20 | 109.5° | 109.4° |
| H19 | C24 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | N06 | 179.9° | 179.7° |
| C01 | C02 | N03 | N04 | 179.9° | 180.0° |
| C01 | C02 | N06 | C07 | 0.5° | 0.1° |
| C01 | C02 | N06 | C05 | 179.8° | 179.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N03 | C02 | N06 | C07 | 179.6° | 179.8° |
| N03 | C02 | N06 | C05 | 0.3° | 0.4° |
| C02 | N03 | N04 | C05 | 0.0° | 0.0° |
| N03 | C02 | C01 | H1 | 0.0° | 90.0° |
| N03 | C02 | C01 | H2 | 120.0° | 149.9° |
| N03 | C02 | C01 | H3 | 120.0° | 30.0° |
| N06 | C02 | N03 | N04 | 0.2° | 0.3° |
| C02 | N06 | C07 | C05 | 179.2° | 179.8° |
| C02 | N06 | C07 | C08 | 104.5° | 90.0° |
| C02 | N06 | C05 | N04 | 0.3° | 0.4° |
| C02 | N06 | C05 | S14 | 179.5° | 179.8° |
| N06 | C02 | C01 | H1 | 179.9° | 90.3° |
| N06 | C02 | C01 | H2 | 60.1° | 29.7° |
| N06 | C02 | C01 | H3 | 59.8° | 149.7° |
| C02 | N06 | C07 | H4 | 135.6° | 150.0° |
| C02 | N06 | C07 | H5 | 15.4° | 30.0° |
| N03 | N04 | C05 | N06 | 0.2° | 0.2° |
| N03 | N04 | C05 | S14 | 179.4° | 180.0° |
| N06 | C07 | C08 | H4 | 119.8° | 120.0° |
| N06 | C07 | C08 | H5 | 119.9° | 120.0° |
| N06 | C07 | C08 | C13 | 55.0° | 90.3° |
| N06 | C07 | C08 | C09 | 125.6° | 90.0° |
| C07 | N06 | C05 | N04 | 179.6° | 179.8° |
| C07 | N06 | C05 | S14 | 1.2° | 0.0° |
| N06 | C07 | H4 | H5 | 120.4° | 120.0° |
| C07 | C08 | C13 | C09 | 179.3° | 179.7° |
| C07 | C08 | C13 | C12 | 179.4° | 179.8° |
| C08 | C07 | N06 | C05 | 74.6° | 89.8° |
| C07 | C08 | C09 | C10 | 179.5° | 180.0° |
| C08 | C07 | H4 | H5 | 120.4° | 120.0° |
| C07 | C08 | C09 | H6 | 0.5° | 0.0° |
| C07 | C08 | C13 | H10 | 0.6° | 0.0° |
| C08 | C13 | C12 | H10 | 180.0° | 179.8° |
| C08 | C13 | C12 | C11 | 0.1° | 0.5° |
| C13 | C08 | C09 | C10 | 0.1° | 0.3° |
| C13 | C08 | C07 | H4 | 174.9° | 149.8° |
| C13 | C08 | C07 | H5 | 64.9° | 29.8° |
| C13 | C08 | C09 | H6 | 179.9° | 179.8° |
| C08 | C13 | C12 | H9 | 179.8° | 179.7° |
| C12 | C13 | C08 | C09 | 0.1° | 0.5° |
| C13 | C12 | C11 | H9 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.3° |
| C13 | C12 | C11 | H8 | 179.8° | 179.8° |
| N06 | C05 | N04 | S14 | 179.1° | 179.8° |
| N06 | C05 | S14 | C15 | 176.8° | 179.7° |
| C05 | N06 | C07 | H4 | 45.2° | 30.2° |
| C05 | N06 | C07 | H5 | 165.5° | 150.1° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C07 | H4 | 5.8° | 30.0° |
| C09 | C08 | C07 | H5 | 114.5° | 150.0° |
| C08 | C09 | C10 | H7 | 179.8° | 180.0° |
| C09 | C08 | C13 | H10 | 179.9° | 179.7° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 179.8° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 179.7° |
| N04 | C05 | S14 | C15 | 2.2° | 0.0° |
| C05 | S14 | C15 | C16 | 79.6° | 180.0° |
| C05 | S14 | C15 | H11 | 159.6° | 60.1° |
| C05 | S14 | C15 | H12 | 41.3° | 60.0° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | H8 | 179.8° | 179.9° |
| C11 | C10 | C09 | H6 | 179.8° | 180.0° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| O25 | C23 | C24 | C22 | 179.2° | 180.0° |
| O25 | C23 | C22 | C26 | 8.1° | 174.4° |
| O25 | C23 | C22 | C21 | 171.6° | 6.1° |
| O25 | C23 | C24 | H18 | 0.0° | 175.0° |
| O25 | C23 | C24 | H19 | 120.0° | 54.9° |
| O25 | C23 | C24 | H20 | 120.0° | 65.1° |
| C24 | C23 | C22 | C26 | 172.7° | 5.6° |
| C24 | C23 | C22 | C21 | 7.6° | 173.9° |
| C23 | C24 | H18 | H19 | 120.0° | 120.1° |
| C23 | C24 | H18 | H20 | 120.0° | 120.0° |
| C23 | C24 | H19 | H20 | 120.0° | 120.0° |
| S14 | C15 | C16 | C26 | 109.1° | 90.3° |
| S14 | C15 | C16 | H11 | 120.8° | 120.0° |
| S14 | C15 | C16 | H12 | 120.8° | 120.0° |
| S14 | C15 | C16 | C17 | 72.2° | 89.9° |
| S14 | C15 | H11 | H12 | 117.4° | 120.1° |
| C23 | C22 | C26 | C21 | 179.7° | 179.5° |
| C23 | C22 | C26 | C16 | 179.8° | 180.0° |
| C23 | C22 | C21 | C20 | 179.4° | 179.7° |
| C23 | C22 | C21 | H17 | 0.6° | 0.2° |
| C22 | C23 | C24 | H18 | 179.2° | 5.1° |
| C22 | C23 | C24 | H19 | 60.8° | 125.1° |
| C22 | C23 | C24 | H20 | 59.2° | 114.9° |
| C23 | C22 | C26 | H21 | 0.2° | 0.5° |
| C22 | C26 | C16 | H21 | 180.0° | 179.5° |
| C26 | C22 | C21 | C20 | 0.3° | 0.2° |
| C22 | C26 | C16 | C15 | 179.9° | 179.7° |
| C22 | C26 | C16 | C17 | 1.1° | 0.5° |
| C26 | C22 | C21 | H17 | 179.7° | 179.7° |
| C21 | C22 | C26 | C16 | 0.5° | 0.5° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C22 | C21 | C20 | C17 | 0.4° | 0.1° |
| C22 | C21 | C20 | H16 | 179.6° | 180.0° |
| C21 | C22 | C26 | H21 | 179.6° | 180.0° |
| C26 | C16 | C15 | C17 | 178.8° | 179.8° |
| C26 | C16 | C17 | C20 | 1.1° | 0.2° |
| C26 | C16 | C17 | O18 | 179.7° | 179.7° |
| C26 | C16 | C15 | H11 | 130.1° | 149.8° |
| C26 | C16 | C15 | H12 | 11.8° | 29.8° |
| C21 | C20 | C17 | C16 | 0.3° | 0.1° |
| C21 | C20 | C17 | H16 | 180.0° | 179.9° |
| C21 | C20 | C17 | O18 | 179.5° | 180.0° |
| C15 | C16 | C17 | C20 | 179.8° | 180.0° |
| C15 | C16 | C17 | O18 | 0.9° | 0.1° |
| C16 | C15 | H11 | H12 | 117.5° | 120.0° |
| C15 | C16 | C26 | H21 | 0.1° | 0.2° |
| C16 | C17 | C20 | O18 | 179.2° | 179.9° |
| C16 | C17 | O18 | C19 | 155.6° | 180.0° |
| C17 | C16 | C15 | H11 | 48.6° | 30.0° |
| C17 | C16 | C15 | H12 | 167.0° | 150.0° |
| C16 | C17 | C20 | H16 | 179.7° | 179.9° |
| C17 | C16 | C26 | H21 | 178.9° | 180.0° |
| C20 | C17 | O18 | C19 | 25.2° | 0.1° |
| C17 | C20 | C21 | H17 | 179.6° | 180.0° |
| C17 | O18 | C19 | H13 | 180.0° | 180.0° |
| C17 | O18 | C19 | H14 | 60.0° | 60.0° |
| C17 | O18 | C19 | H15 | 60.0° | 59.9° |
| O18 | C17 | C20 | H16 | 0.5° | 0.1° |
| O18 | C19 | H13 | H14 | 120.0° | 120.0° |
| O18 | C19 | H13 | H15 | 120.0° | 120.1° |
| O18 | C19 | H14 | H15 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H6 | C09 | C10 | H7 | 0.2° | 0.0° |
| H7 | C10 | C11 | H8 | 0.3° | 0.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.0° |
| H9 | C12 | C13 | H10 | 0.1° | 0.1° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
| H16 | C20 | C21 | H17 | 0.4° | 0.1° |
| H18 | C24 | H19 | H20 | 120.0° | 120.0° |
