15T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
N9 | C5 | doub | 1.30Å | 1.29Å | Aromatic |
N9 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
C2 | C5 | sing | 1.51Å | 1.51Å | |
C2 | O4 | sing | 1.43Å | 1.44Å | |
C10 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
C5 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
C25 | C24 | sing | 1.53Å | 1.53Å | |
C25 | C18 | sing | 1.53Å | 1.54Å | |
N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
N29 | C28 | trip | 1.14Å | 1.14Å | |
N6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
N6 | C18 | sing | 1.47Å | 1.48Å | |
C7 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
C24 | C22 | sing | 1.53Å | 1.54Å | |
C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
C12 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
C18 | C20 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
N16 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
C28 | C27 | sing | 1.47Å | 1.47Å | |
C14 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
C22 | C26 | sing | 1.53Å | 1.54Å | |
C22 | C21 | sing | 1.53Å | 1.54Å | |
C20 | C21 | sing | 1.53Å | 1.54Å | |
C27 | C26 | sing | 1.53Å | 1.54Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
O4 | H5 | sing | 0.97Å | 0.95Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H23 | sing | 1.09Å | 1.10Å | |
N16 | H7 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C5 | 110.3° | 109.5° |
C1 | C2 | O4 | 112.5° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.4° | 109.5° |
C2 | C1 | H3 | 109.4° | 109.5° |
C1 | C2 | H4 | 108.3° | 109.4° |
C5 | N9 | C8 | 110.2° | 109.5° |
N9 | C5 | C2 | 124.1° | 125.0° |
N9 | C5 | N6 | 110.4° | 110.0° |
N9 | C8 | C10 | 132.4° | 134.3° |
N9 | C8 | C7 | 107.3° | 106.9° |
C5 | C2 | O4 | 107.7° | 109.5° |
C2 | C5 | N6 | 125.5° | 125.0° |
C5 | C2 | H4 | 108.6° | 109.5° |
O4 | C2 | H4 | 109.4° | 109.5° |
C2 | O4 | H5 | 109.5° | 114.0° |
C8 | C10 | N11 | 121.6° | 121.1° |
C10 | C8 | C7 | 120.3° | 118.8° |
C8 | C10 | H6 | 119.2° | 119.4° |
C10 | N11 | C12 | 121.3° | 122.4° |
N11 | C10 | H6 | 119.2° | 119.4° |
C5 | N6 | C7 | 106.8° | 107.4° |
C5 | N6 | C18 | 123.4° | 126.3° |
C8 | C7 | N6 | 105.3° | 106.2° |
C8 | C7 | C13 | 116.4° | 118.3° |
C24 | C25 | C18 | 110.1° | 109.5° |
C25 | C24 | C22 | 110.5° | 109.5° |
C25 | C24 | H16 | 109.2° | 109.4° |
C25 | C24 | H17 | 109.2° | 109.5° |
C24 | C25 | H18 | 109.3° | 109.4° |
C24 | C25 | H19 | 109.3° | 109.5° |
C25 | C18 | N6 | 112.0° | 109.5° |
C25 | C18 | C20 | 111.1° | 109.5° |
C25 | C18 | H10 | 107.5° | 109.4° |
C18 | C25 | H18 | 109.3° | 109.5° |
C18 | C25 | H19 | 109.3° | 109.5° |
N11 | C12 | C13 | 121.0° | 120.2° |
N11 | C12 | N16 | 131.5° | 132.8° |
N29 | C28 | C27 | 174.8° | 179.9° |
C7 | N6 | C18 | 129.8° | 126.3° |
N6 | C7 | C13 | 138.3° | 135.5° |
N6 | C18 | C20 | 110.4° | 109.5° |
N6 | C18 | H10 | 108.2° | 109.5° |
C7 | C13 | C12 | 119.3° | 119.1° |
C7 | C13 | C14 | 135.3° | 134.6° |
C24 | C22 | C26 | 111.5° | 109.5° |
C24 | C22 | C21 | 110.8° | 109.5° |
C24 | C22 | H15 | 109.3° | 109.5° |
C22 | C24 | H16 | 109.2° | 109.5° |
C22 | C24 | H17 | 109.2° | 109.5° |
C13 | C12 | N16 | 107.5° | 107.0° |
C12 | C13 | C14 | 105.4° | 106.3° |
C12 | N16 | C15 | 110.3° | 110.0° |
C12 | N16 | H7 | 124.9° | 125.0° |
C18 | C20 | C21 | 109.8° | 109.5° |
C20 | C18 | H10 | 107.5° | 109.5° |
C18 | C20 | H11 | 109.4° | 109.5° |
C18 | C20 | H12 | 109.4° | 109.5° |
C13 | C14 | C15 | 107.7° | 106.9° |
C13 | C14 | H8 | 126.1° | 126.6° |
N16 | C15 | C14 | 109.1° | 109.8° |
N16 | C15 | H9 | 125.5° | 125.1° |
C15 | N16 | H7 | 124.9° | 125.0° |
C28 | C27 | C26 | 110.9° | 109.5° |
C28 | C27 | H22 | 109.1° | 109.5° |
C28 | C27 | H23 | 109.1° | 109.5° |
C15 | C14 | H8 | 126.2° | 126.5° |
C14 | C15 | H9 | 125.4° | 125.1° |
C26 | C22 | C21 | 106.5° | 109.5° |
C22 | C26 | C27 | 113.9° | 109.5° |
C26 | C22 | H15 | 109.3° | 109.5° |
C22 | C26 | H20 | 108.3° | 109.4° |
C22 | C26 | H21 | 108.4° | 109.5° |
C22 | C21 | C20 | 112.3° | 109.5° |
C22 | C21 | H13 | 108.8° | 109.5° |
C22 | C21 | H14 | 108.7° | 109.5° |
C21 | C22 | H15 | 109.3° | 109.4° |
C21 | C20 | H11 | 109.4° | 109.5° |
C21 | C20 | H12 | 109.4° | 109.4° |
C20 | C21 | H13 | 108.8° | 109.4° |
C20 | C21 | H14 | 108.8° | 109.5° |
C27 | C26 | H20 | 108.4° | 109.5° |
C27 | C26 | H21 | 108.3° | 109.4° |
C26 | C27 | H22 | 109.1° | 109.5° |
C26 | C27 | H23 | 109.1° | 109.4° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H11 | C20 | H12 | 109.5° | 109.4° |
H13 | C21 | H14 | 109.5° | 109.4° |
H16 | C24 | H17 | 109.5° | 109.4° |
H18 | C25 | H19 | 109.5° | 109.4° |
H20 | C26 | H21 | 109.5° | 109.5° |
H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C5 | N9 | 15.3° | 77.4° |
C1 | C2 | C5 | O4 | 123.1° | 120.0° |
C1 | C2 | C5 | H4 | 118.5° | 119.9° |
C1 | C2 | O4 | H4 | 120.5° | 120.0° |
C1 | C2 | C5 | N6 | 165.2° | 103.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.1° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.1° |
C1 | C2 | O4 | H5 | 180.0° | 60.0° |
N9 | C5 | C2 | N6 | 179.5° | 179.6° |
N9 | C5 | C2 | O4 | 107.8° | 42.6° |
C5 | N9 | C8 | C10 | 179.8° | 179.9° |
C5 | N9 | C8 | C7 | 0.2° | 0.4° |
N9 | C5 | N6 | C7 | 0.3° | 0.3° |
N9 | C5 | N6 | C18 | 179.7° | 179.8° |
N9 | C5 | C2 | H4 | 133.8° | 162.6° |
C8 | N9 | C5 | C2 | 179.5° | 179.9° |
N9 | C8 | C10 | C7 | 180.0° | 179.7° |
N9 | C8 | C10 | N11 | 179.8° | 179.7° |
C8 | N9 | C5 | N6 | 0.1° | 0.4° |
N9 | C8 | C7 | N6 | 0.3° | 0.2° |
N9 | C8 | C7 | C13 | 179.6° | 179.8° |
N9 | C8 | C10 | H6 | 0.2° | 0.3° |
C5 | C2 | O4 | H4 | 117.8° | 120.0° |
C2 | C5 | N6 | C7 | 179.3° | 180.0° |
C2 | C5 | N6 | C18 | 0.2° | 0.1° |
C5 | C2 | C1 | H1 | 180.0° | 180.0° |
C5 | C2 | C1 | H2 | 60.0° | 60.0° |
C5 | C2 | C1 | H3 | 60.0° | 60.1° |
C5 | C2 | O4 | H5 | 58.3° | 180.0° |
O4 | C2 | C5 | N6 | 71.7° | 137.0° |
O4 | C2 | C1 | H1 | 59.8° | 59.9° |
O4 | C2 | C1 | H2 | 179.8° | 180.0° |
O4 | C2 | C1 | H3 | 60.2° | 60.0° |
C8 | C10 | N11 | H6 | 180.0° | 180.0° |
C8 | C10 | N11 | C12 | 0.3° | 0.0° |
C10 | C8 | C7 | N6 | 179.7° | 180.0° |
C10 | C8 | C7 | C13 | 0.4° | 0.0° |
N11 | C10 | C8 | C7 | 0.2° | 0.0° |
C10 | N11 | C12 | C13 | 0.6° | 0.0° |
C10 | N11 | C12 | N16 | 179.2° | 179.9° |
C5 | N6 | C7 | C8 | 0.4° | 0.1° |
C5 | N6 | C18 | C25 | 114.6° | 120.0° |
C5 | N6 | C7 | C18 | 179.4° | 179.9° |
C5 | N6 | C7 | C13 | 179.4° | 180.0° |
C5 | N6 | C18 | C20 | 121.1° | 120.0° |
N6 | C5 | C2 | H4 | 46.7° | 17.0° |
C5 | N6 | C18 | H10 | 3.7° | 0.0° |
C8 | C7 | N6 | C13 | 179.0° | 179.9° |
C8 | C7 | N6 | C18 | 179.8° | 180.0° |
C8 | C7 | C13 | C12 | 0.1° | 0.0° |
C8 | C7 | C13 | C14 | 179.0° | 180.0° |
C7 | C8 | C10 | H6 | 179.8° | 180.0° |
C24 | C25 | C18 | H18 | 120.1° | 120.0° |
C24 | C25 | C18 | H19 | 120.1° | 120.0° |
C24 | C25 | C18 | N6 | 176.7° | 180.0° |
C25 | C24 | C22 | H16 | 120.2° | 120.0° |
C25 | C24 | C22 | H17 | 120.2° | 120.1° |
C24 | C25 | C18 | C20 | 59.4° | 60.0° |
C25 | C24 | C22 | C26 | 174.2° | 180.0° |
C25 | C24 | C22 | C21 | 55.7° | 60.0° |
C24 | C25 | C18 | H10 | 58.0° | 60.1° |
C25 | C24 | C22 | H15 | 64.8° | 60.0° |
C25 | C24 | H16 | H17 | 119.5° | 120.0° |
C24 | C25 | H18 | H19 | 119.7° | 120.0° |
C25 | C18 | N6 | C7 | 66.2° | 59.9° |
C25 | C18 | N6 | C20 | 124.3° | 120.0° |
C25 | C18 | N6 | H10 | 118.3° | 120.0° |
C18 | C25 | C24 | C22 | 58.2° | 60.0° |
C25 | C18 | C20 | H10 | 117.3° | 120.0° |
C25 | C18 | C20 | C21 | 57.1° | 60.0° |
C25 | C18 | C20 | H11 | 177.1° | 180.0° |
C25 | C18 | C20 | H12 | 63.0° | 60.0° |
C18 | C25 | C24 | H16 | 178.4° | 60.0° |
C18 | C25 | C24 | H17 | 62.0° | 180.0° |
C18 | C25 | H18 | H19 | 119.7° | 120.0° |
N11 | C12 | C13 | C7 | 0.4° | 0.0° |
N11 | C12 | C13 | N16 | 179.9° | 179.9° |
N11 | C12 | C13 | C14 | 179.7° | 180.0° |
N11 | C12 | N16 | C15 | 179.2° | 180.0° |
C12 | N11 | C10 | H6 | 179.7° | 180.0° |
N11 | C12 | N16 | H7 | 0.8° | 0.1° |
N29 | C28 | C27 | C26 | 39.2° | 107.5° |
N29 | C28 | C27 | H22 | 81.0° | 132.5° |
N29 | C28 | C27 | H23 | 159.4° | 12.5° |
N6 | C7 | C13 | C12 | 179.0° | 179.9° |
C7 | N6 | C18 | C20 | 58.1° | 60.1° |
N6 | C7 | C13 | C14 | 0.1° | 0.0° |
C7 | N6 | C18 | H10 | 175.6° | 179.9° |
C18 | N6 | C7 | C13 | 1.2° | 0.1° |
N6 | C18 | C20 | H10 | 117.9° | 120.0° |
N6 | C18 | C20 | C21 | 178.1° | 180.0° |
N6 | C18 | C20 | H11 | 58.1° | 60.0° |
N6 | C18 | C20 | H12 | 61.8° | 60.0° |
N6 | C18 | C25 | H18 | 56.6° | 60.0° |
N6 | C18 | C25 | H19 | 63.2° | 60.0° |
C7 | C13 | C12 | C14 | 179.3° | 180.0° |
C7 | C13 | C12 | N16 | 179.5° | 179.9° |
C7 | C13 | C14 | C15 | 178.8° | 180.0° |
C7 | C13 | C14 | H8 | 1.2° | 0.0° |
C24 | C22 | C26 | C21 | 121.0° | 120.0° |
C24 | C22 | C26 | H15 | 121.0° | 120.0° |
C24 | C22 | C21 | H15 | 120.6° | 120.0° |
C24 | C22 | C21 | C20 | 54.6° | 60.0° |
C24 | C22 | C26 | C27 | 89.3° | 65.0° |
C24 | C22 | C21 | H13 | 175.1° | 60.0° |
C24 | C22 | C21 | H14 | 65.8° | 180.0° |
C22 | C24 | H16 | H17 | 119.5° | 120.0° |
C22 | C24 | C25 | H18 | 178.3° | 60.1° |
C22 | C24 | C25 | H19 | 61.9° | 180.0° |
C24 | C22 | C26 | H20 | 31.4° | 55.0° |
C24 | C22 | C26 | H21 | 150.1° | 175.0° |
C13 | C12 | N16 | C15 | 0.7° | 0.1° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C12 | C13 | C14 | H8 | 179.6° | 180.0° |
C13 | C12 | N16 | H7 | 179.3° | 180.0° |
N16 | C12 | C13 | C14 | 0.1° | 0.1° |
C12 | N16 | C15 | H7 | 180.0° | 179.9° |
C12 | N16 | C15 | C14 | 1.0° | 0.1° |
C12 | N16 | C15 | H9 | 179.0° | 180.0° |
C18 | C20 | C21 | C22 | 54.9° | 60.0° |
C18 | C20 | C21 | H11 | 120.1° | 120.1° |
C18 | C20 | C21 | H12 | 120.0° | 120.0° |
C18 | C20 | H11 | H12 | 119.9° | 120.0° |
C18 | C20 | C21 | H13 | 175.3° | 60.1° |
C18 | C20 | C21 | H14 | 65.5° | 180.0° |
C20 | C18 | C25 | H18 | 179.5° | 60.0° |
C20 | C18 | C25 | H19 | 60.7° | 180.0° |
C13 | C14 | C15 | N16 | 0.9° | 0.0° |
C13 | C14 | C15 | H8 | 180.0° | 179.9° |
C13 | C14 | C15 | H9 | 179.1° | 179.9° |
N16 | C15 | C14 | H9 | 180.0° | 179.9° |
N16 | C15 | C14 | H8 | 179.1° | 179.9° |
C28 | C27 | C26 | C22 | 80.9° | 180.0° |
C28 | C27 | C26 | H22 | 120.2° | 120.0° |
C28 | C27 | C26 | H23 | 120.2° | 120.0° |
C28 | C27 | C26 | H20 | 39.8° | 60.0° |
C28 | C27 | C26 | H21 | 158.5° | 60.0° |
C28 | C27 | H22 | H23 | 119.4° | 120.0° |
C14 | C15 | N16 | H7 | 179.0° | 180.0° |
C26 | C22 | C21 | H15 | 118.0° | 120.0° |
C26 | C22 | C21 | C20 | 176.1° | 180.0° |
C22 | C26 | C27 | H20 | 120.6° | 120.0° |
C22 | C26 | C27 | H21 | 120.6° | 120.0° |
C26 | C22 | C21 | H13 | 63.5° | 60.0° |
C26 | C22 | C21 | H14 | 55.6° | 60.0° |
C26 | C22 | C24 | H16 | 65.7° | 60.0° |
C26 | C22 | C24 | H17 | 54.0° | 60.0° |
C22 | C26 | H20 | H21 | 118.0° | 120.0° |
C22 | C26 | C27 | H22 | 39.4° | 60.0° |
C22 | C26 | C27 | H23 | 158.9° | 60.0° |
C22 | C21 | C20 | H13 | 120.5° | 120.0° |
C22 | C21 | C20 | H14 | 120.4° | 120.0° |
C21 | C22 | C26 | C27 | 149.7° | 175.0° |
C22 | C21 | C20 | H11 | 174.9° | 180.0° |
C22 | C21 | C20 | H12 | 65.2° | 60.0° |
C22 | C21 | H13 | H14 | 118.7° | 120.0° |
C21 | C22 | C24 | H16 | 175.9° | 60.0° |
C21 | C22 | C24 | H17 | 64.4° | 180.0° |
C21 | C22 | C26 | H20 | 89.6° | 65.0° |
C21 | C22 | C26 | H21 | 29.1° | 55.0° |
C21 | C20 | C18 | H10 | 60.3° | 60.0° |
C21 | C20 | H11 | H12 | 119.9° | 119.9° |
C20 | C21 | H13 | H14 | 118.7° | 120.0° |
C20 | C21 | C22 | H15 | 66.0° | 60.1° |
C27 | C26 | C22 | H15 | 31.8° | 55.0° |
C27 | C26 | H20 | H21 | 118.0° | 120.0° |
C26 | C27 | H22 | H23 | 119.4° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 119.9° |
H1 | C1 | C2 | H4 | 61.3° | 60.0° |
H2 | C1 | C2 | H4 | 58.7° | 60.0° |
H3 | C1 | C2 | H4 | 178.7° | 180.0° |
H4 | C2 | O4 | H5 | 59.6° | 60.0° |
H8 | C14 | C15 | H9 | 0.9° | 0.0° |
H9 | C15 | N16 | H7 | 1.0° | 0.1° |
H10 | C18 | C20 | H11 | 59.8° | 60.0° |
H10 | C18 | C20 | H12 | 179.7° | 180.0° |
H10 | C18 | C25 | H18 | 62.1° | 180.0° |
H10 | C18 | C25 | H19 | 178.0° | 60.0° |
H11 | C20 | C21 | H13 | 64.6° | 60.0° |
H11 | C20 | C21 | H14 | 54.5° | 59.9° |
H12 | C20 | C21 | H13 | 55.3° | 179.9° |
H12 | C20 | C21 | H14 | 174.4° | 60.0° |
H13 | C21 | C22 | H15 | 54.5° | 180.0° |
H14 | C21 | C22 | H15 | 173.6° | 60.0° |
H15 | C22 | C24 | H16 | 55.3° | 180.0° |
H15 | C22 | C24 | H17 | 175.0° | 60.1° |
H15 | C22 | C26 | H20 | 152.4° | 175.0° |
H15 | C22 | C26 | H21 | 88.9° | 65.0° |
H16 | C24 | C25 | H18 | 61.5° | 179.9° |
H16 | C24 | C25 | H19 | 58.3° | 60.0° |
H17 | C24 | C25 | H18 | 58.1° | 60.0° |
H17 | C24 | C25 | H19 | 177.9° | 59.9° |
H20 | C26 | C27 | H22 | 160.0° | 180.0° |
H20 | C26 | C27 | H23 | 80.5° | 60.0° |
H21 | C26 | C27 | H22 | 81.3° | 60.0° |
H21 | C26 | C27 | H23 | 38.3° | 180.0° |