93I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O24 | sing | 1.43Å | 1.39Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| O24 | C25 | sing | 1.43Å | 1.39Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | N21 | sing | 1.47Å | 1.47Å | |
| N21 | C20 | sing | 1.38Å | 1.46Å | |
| C27 | C20 | doub | 1.39Å | 1.47Å | |
| C27 | C02 | sing | 1.39Å | 1.48Å | |
| C20 | N19 | sing | 1.33Å | 1.46Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.49Å | |
| N19 | C04 | doub | 1.33Å | 1.55Å | |
| N03 | C04 | sing | 1.37Å | 1.42Å | |
| N03 | C18 | sing | 1.36Å | 1.37Å | |
| C04 | C05 | sing | 1.41Å | 1.43Å | |
| C18 | C16 | doub | 1.35Å | 1.41Å | |
| N07 | C08 | sing | 1.40Å | 1.47Å | |
| N07 | C06 | sing | 1.46Å | 1.47Å | |
| C13 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C05 | C15 | doub | 1.36Å | 1.40Å | |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C14 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| N07 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C22 | 111.9° | 109.2° |
| C23 | O24 | C25 | 113.7° | 114.2° |
| O24 | C23 | H17 | 108.9° | 109.5° |
| O24 | C23 | H18 | 108.8° | 109.5° |
| C23 | C22 | N21 | 113.0° | 108.4° |
| C23 | C22 | H15 | 108.6° | 109.7° |
| C23 | C22 | H16 | 108.6° | 109.7° |
| C22 | C23 | H17 | 108.9° | 109.5° |
| C22 | C23 | H18 | 108.9° | 109.5° |
| O24 | C25 | C26 | 116.1° | 109.2° |
| O24 | C25 | H19 | 107.8° | 109.5° |
| O24 | C25 | H20 | 107.8° | 109.6° |
| C22 | N21 | C26 | 110.2° | 118.0° |
| C22 | N21 | C20 | 123.8° | 121.0° |
| N21 | C22 | H15 | 108.6° | 109.7° |
| N21 | C22 | H16 | 108.6° | 109.7° |
| C25 | C26 | N21 | 115.5° | 108.4° |
| C26 | C25 | H19 | 107.8° | 109.5° |
| C26 | C25 | H20 | 107.8° | 109.5° |
| C25 | C26 | H21 | 107.9° | 109.8° |
| C25 | C26 | H22 | 107.9° | 109.7° |
| C26 | N21 | C20 | 126.0° | 121.0° |
| N21 | C26 | H21 | 108.0° | 109.7° |
| N21 | C26 | H22 | 108.0° | 109.6° |
| N21 | C20 | C27 | 117.0° | 120.1° |
| N21 | C20 | N19 | 123.8° | 120.1° |
| C20 | C27 | C02 | 119.7° | 118.9° |
| C27 | C20 | N19 | 119.2° | 119.8° |
| C20 | C27 | H23 | 120.2° | 120.5° |
| C27 | C02 | O01 | 119.0° | 120.4° |
| C27 | C02 | N03 | 121.1° | 119.1° |
| C02 | C27 | H23 | 120.1° | 120.6° |
| C20 | N19 | C04 | 121.2° | 121.3° |
| O01 | C02 | N03 | 119.9° | 120.5° |
| C02 | N03 | C04 | 120.6° | 120.1° |
| C02 | N03 | C18 | 117.4° | 119.5° |
| N19 | C04 | N03 | 118.3° | 120.9° |
| N19 | C04 | C05 | 123.6° | 119.4° |
| C04 | N03 | C18 | 122.0° | 120.4° |
| N03 | C04 | C05 | 118.2° | 119.7° |
| N03 | C18 | C16 | 120.5° | 120.7° |
| N03 | C18 | H14 | 119.8° | 119.6° |
| C04 | C05 | C06 | 125.7° | 120.3° |
| C04 | C05 | C15 | 119.1° | 119.4° |
| C18 | C16 | C15 | 118.9° | 120.2° |
| C18 | C16 | C17 | 120.9° | 119.9° |
| C16 | C18 | H14 | 119.7° | 119.7° |
| C08 | N07 | C06 | 125.1° | 120.0° |
| N07 | C08 | C13 | 120.2° | 120.1° |
| N07 | C08 | C09 | 121.3° | 120.0° |
| C08 | N07 | H25 | 105.4° | 120.0° |
| N07 | C06 | C05 | 112.9° | 109.5° |
| N07 | C06 | C14 | 109.4° | 109.5° |
| N07 | C06 | H3 | 109.1° | 109.5° |
| C06 | N07 | H25 | 105.4° | 120.0° |
| C08 | C13 | C12 | 121.4° | 119.9° |
| C13 | C08 | C09 | 118.4° | 119.9° |
| C08 | C13 | H6 | 119.3° | 120.1° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C13 | C12 | H2 | 120.2° | 120.0° |
| C12 | C13 | H6 | 119.3° | 120.0° |
| C06 | C05 | C15 | 115.2° | 120.3° |
| C05 | C06 | C14 | 109.0° | 109.4° |
| C05 | C06 | H3 | 108.1° | 109.4° |
| C05 | C15 | C16 | 121.4° | 119.5° |
| C05 | C15 | H10 | 119.3° | 120.2° |
| C08 | C09 | C10 | 120.7° | 119.9° |
| C08 | C09 | H4 | 119.7° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.2° |
| C12 | C11 | H1 | 120.0° | 119.9° |
| C11 | C12 | H2 | 120.2° | 120.0° |
| C14 | C06 | H3 | 108.3° | 109.4° |
| C06 | C14 | H7 | 109.5° | 109.4° |
| C06 | C14 | H8 | 109.4° | 109.5° |
| C06 | C14 | H9 | 109.5° | 109.4° |
| C09 | C10 | C11 | 120.1° | 120.1° |
| C10 | C09 | H4 | 119.7° | 120.0° |
| C09 | C10 | H5 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C16 | C15 | H10 | 119.3° | 120.3° |
| C16 | C17 | H11 | 109.5° | 109.4° |
| C16 | C17 | H12 | 109.5° | 109.4° |
| C16 | C17 | H13 | 109.4° | 109.5° |
| C10 | C11 | H1 | 120.0° | 119.9° |
| C11 | C10 | H5 | 120.0° | 119.9° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.7° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C22 | H17 | 120.4° | 119.9° |
| O24 | C23 | C22 | H18 | 120.3° | 119.9° |
| O24 | C23 | C22 | N21 | 64.0° | 52.3° |
| C23 | O24 | C25 | C26 | 7.4° | 62.6° |
| O24 | C23 | C22 | H15 | 56.5° | 172.0° |
| O24 | C23 | C22 | H16 | 175.5° | 67.4° |
| O24 | C23 | H17 | H18 | 118.9° | 120.1° |
| C23 | O24 | C25 | H19 | 128.4° | 57.3° |
| C23 | O24 | C25 | H20 | 113.5° | 177.5° |
| C22 | C23 | O24 | C25 | 44.8° | 62.6° |
| C23 | C22 | N21 | H15 | 120.5° | 119.7° |
| C23 | C22 | N21 | H16 | 120.5° | 119.8° |
| C23 | C22 | N21 | C26 | 22.5° | 50.5° |
| C23 | C22 | N21 | C20 | 156.7° | 129.4° |
| C23 | C22 | H15 | H16 | 118.4° | 120.6° |
| C22 | C23 | H17 | H18 | 118.9° | 120.1° |
| O24 | C25 | C26 | H19 | 121.0° | 119.9° |
| O24 | C25 | C26 | H20 | 120.9° | 119.9° |
| O24 | C25 | C26 | N21 | 47.9° | 52.3° |
| C25 | O24 | C23 | H17 | 165.1° | 177.5° |
| C25 | O24 | C23 | H18 | 75.6° | 57.3° |
| O24 | C25 | H19 | H20 | 117.0° | 120.2° |
| O24 | C25 | C26 | H21 | 73.0° | 67.4° |
| O24 | C25 | C26 | H22 | 168.8° | 172.0° |
| C22 | N21 | C26 | C25 | 27.9° | 50.5° |
| C22 | N21 | C26 | C20 | 179.2° | 180.0° |
| C22 | N21 | C20 | C27 | 1.0° | 31.2° |
| C22 | N21 | C20 | N19 | 179.7° | 148.6° |
| N21 | C22 | H15 | H16 | 118.4° | 120.5° |
| N21 | C22 | C23 | H17 | 175.7° | 172.2° |
| N21 | C22 | C23 | H18 | 56.4° | 67.6° |
| C22 | N21 | C26 | H21 | 93.0° | 69.2° |
| C22 | N21 | C26 | H22 | 148.8° | 170.2° |
| C25 | C26 | N21 | H21 | 120.9° | 119.8° |
| C25 | C26 | N21 | H22 | 120.9° | 119.7° |
| C25 | C26 | N21 | C20 | 152.9° | 129.4° |
| C26 | C25 | H19 | H20 | 117.0° | 120.1° |
| C25 | C26 | H21 | H22 | 117.2° | 120.6° |
| C26 | N21 | C20 | C27 | 179.9° | 148.8° |
| C26 | N21 | C20 | N19 | 0.5° | 31.4° |
| C26 | N21 | C22 | H15 | 98.0° | 170.2° |
| C26 | N21 | C22 | H16 | 143.1° | 69.2° |
| N21 | C26 | C25 | H19 | 168.9° | 67.6° |
| N21 | C26 | C25 | H20 | 73.1° | 172.3° |
| N21 | C26 | H21 | H22 | 117.3° | 120.5° |
| N21 | C20 | C27 | N19 | 179.4° | 179.8° |
| N21 | C20 | C27 | C02 | 179.7° | 180.0° |
| N21 | C20 | N19 | C04 | 179.6° | 180.0° |
| C20 | N21 | C22 | H15 | 82.8° | 9.7° |
| C20 | N21 | C22 | H16 | 36.2° | 110.8° |
| C20 | N21 | C26 | H21 | 86.3° | 110.8° |
| C20 | N21 | C26 | H22 | 32.0° | 9.7° |
| N21 | C20 | C27 | H23 | 0.4° | 0.1° |
| C20 | C27 | C02 | H23 | 180.0° | 179.9° |
| C20 | C27 | C02 | O01 | 179.8° | 179.7° |
| C20 | C27 | C02 | N03 | 0.1° | 0.1° |
| C27 | C20 | N19 | C04 | 0.2° | 0.2° |
| C02 | C27 | C20 | N19 | 0.2° | 0.2° |
| C27 | C02 | O01 | N03 | 179.9° | 179.7° |
| C27 | C02 | N03 | C04 | 0.0° | 0.0° |
| C27 | C02 | N03 | C18 | 179.9° | 180.0° |
| C20 | N19 | C04 | N03 | 0.0° | 0.2° |
| C20 | N19 | C04 | C05 | 179.6° | 179.9° |
| N19 | C20 | C27 | H23 | 179.8° | 180.0° |
| O01 | C02 | N03 | C04 | 179.9° | 179.7° |
| O01 | C02 | N03 | C18 | 0.2° | 0.3° |
| O01 | C02 | C27 | H23 | 0.2° | 0.4° |
| C02 | N03 | C04 | N19 | 0.1° | 0.0° |
| C02 | N03 | C04 | C18 | 179.9° | 180.0° |
| C02 | N03 | C04 | C05 | 179.7° | 180.0° |
| C02 | N03 | C18 | C16 | 180.0° | 179.9° |
| C02 | N03 | C18 | H14 | 0.0° | 0.0° |
| N03 | C02 | C27 | H23 | 179.9° | 179.9° |
| N19 | C04 | N03 | C05 | 179.6° | 180.0° |
| N19 | C04 | N03 | C18 | 179.9° | 179.9° |
| N19 | C04 | C05 | C06 | 0.4° | 0.0° |
| N19 | C04 | C05 | C15 | 179.8° | 180.0° |
| C04 | N03 | C18 | C16 | 0.1° | 0.1° |
| N03 | C04 | C05 | C06 | 179.9° | 179.9° |
| N03 | C04 | C05 | C15 | 0.6° | 0.0° |
| C04 | N03 | C18 | H14 | 179.8° | 180.0° |
| C18 | N03 | C04 | C05 | 0.4° | 0.0° |
| N03 | C18 | C16 | H14 | 180.0° | 179.9° |
| N03 | C18 | C16 | C15 | 0.0° | 0.1° |
| N03 | C18 | C16 | C17 | 179.8° | 180.0° |
| C04 | C05 | C06 | N07 | 51.8° | 55.0° |
| C04 | C05 | C06 | C15 | 179.4° | 179.9° |
| C04 | C05 | C06 | C14 | 173.6° | 65.1° |
| C04 | C05 | C15 | C16 | 0.5° | 0.0° |
| C04 | C05 | C06 | H3 | 68.9° | 175.0° |
| C04 | C05 | C15 | H10 | 179.5° | 180.0° |
| C18 | C16 | C15 | C05 | 0.2° | 0.1° |
| C18 | C16 | C15 | C17 | 179.8° | 179.9° |
| C18 | C16 | C15 | H10 | 179.8° | 179.9° |
| C18 | C16 | C17 | H11 | 180.0° | 89.9° |
| C18 | C16 | C17 | H12 | 60.0° | 30.1° |
| C18 | C16 | C17 | H13 | 60.0° | 150.1° |
| C08 | N07 | C06 | H25 | 122.1° | 180.0° |
| N07 | C08 | C13 | C09 | 178.5° | 179.4° |
| N07 | C08 | C13 | C12 | 179.5° | 179.8° |
| C08 | N07 | C06 | C05 | 134.9° | 155.0° |
| C08 | N07 | C06 | C14 | 13.4° | 85.0° |
| N07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C08 | N07 | C06 | H3 | 105.0° | 35.0° |
| N07 | C08 | C09 | H4 | 0.1° | 0.6° |
| N07 | C08 | C13 | H6 | 0.5° | 0.5° |
| C06 | N07 | C08 | C13 | 105.8° | 0.5° |
| N07 | C06 | C05 | C14 | 121.8° | 120.0° |
| N07 | C06 | C05 | H3 | 120.7° | 120.0° |
| N07 | C06 | C05 | C15 | 128.8° | 124.9° |
| C06 | N07 | C08 | C09 | 75.7° | 180.0° |
| N07 | C06 | C14 | H3 | 118.8° | 120.1° |
| N07 | C06 | C14 | H7 | 180.0° | 60.0° |
| N07 | C06 | C14 | H8 | 60.0° | 180.0° |
| N07 | C06 | C14 | H9 | 60.0° | 60.0° |
| C08 | C13 | C12 | H6 | 180.0° | 179.7° |
| C08 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C08 | C09 | C10 | 1.4° | 0.6° |
| C08 | C13 | C12 | H2 | 179.9° | 180.0° |
| C13 | C08 | C09 | H4 | 178.6° | 180.0° |
| C13 | C08 | N07 | H25 | 132.1° | 179.5° |
| C12 | C13 | C08 | C09 | 1.0° | 0.3° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H1 | 179.7° | 179.7° |
| C05 | C06 | C14 | H3 | 117.4° | 119.9° |
| C06 | C05 | C15 | C16 | 179.9° | 180.0° |
| C05 | C06 | C14 | H7 | 56.2° | 180.0° |
| C05 | C06 | C14 | H8 | 63.8° | 60.0° |
| C05 | C06 | C14 | H9 | 176.2° | 60.0° |
| C06 | C05 | C15 | H10 | 0.1° | 0.0° |
| C05 | C06 | N07 | H25 | 103.1° | 25.0° |
| C15 | C05 | C06 | C14 | 7.0° | 115.0° |
| C05 | C15 | C16 | H10 | 180.0° | 180.0° |
| C05 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C05 | C06 | H3 | 110.5° | 4.9° |
| C08 | C09 | C10 | H4 | 180.0° | 179.4° |
| C08 | C09 | C10 | C11 | 1.0° | 0.6° |
| C08 | C09 | C10 | H5 | 179.0° | 179.5° |
| C09 | C08 | C13 | H6 | 179.1° | 180.0° |
| C09 | C08 | N07 | H25 | 46.4° | 0.1° |
| C12 | C11 | C10 | C09 | 0.1° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 179.6° |
| C12 | C11 | C10 | H5 | 179.9° | 179.7° |
| C11 | C12 | C13 | H6 | 179.9° | 179.8° |
| C06 | C14 | H7 | H8 | 120.0° | 120.0° |
| C06 | C14 | H7 | H9 | 120.0° | 119.9° |
| C06 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C06 | N07 | H25 | 135.4° | 95.0° |
| C09 | C10 | C11 | H5 | 180.0° | 179.9° |
| C09 | C10 | C11 | H1 | 179.9° | 179.9° |
| C15 | C16 | C17 | H11 | 0.2° | 90.0° |
| C15 | C16 | C17 | H12 | 120.2° | 150.0° |
| C15 | C16 | C17 | H13 | 119.8° | 30.0° |
| C15 | C16 | C18 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | H10 | 0.4° | 0.0° |
| C16 | C17 | H11 | H12 | 120.0° | 119.9° |
| C16 | C17 | H11 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C17 | C16 | C18 | H14 | 0.2° | 0.1° |
| C10 | C11 | C12 | H2 | 179.7° | 180.0° |
| C11 | C10 | C09 | H4 | 179.0° | 180.0° |
| H1 | C11 | C12 | H2 | 0.3° | 0.4° |
| H1 | C11 | C10 | H5 | 0.1° | 0.1° |
| H2 | C12 | C13 | H6 | 0.1° | 0.3° |
| H3 | C06 | C14 | H7 | 61.2° | 60.1° |
| H3 | C06 | C14 | H8 | 178.8° | 59.9° |
| H3 | C06 | C14 | H9 | 58.8° | 180.0° |
| H3 | C06 | N07 | H25 | 17.1° | 145.0° |
| H4 | C09 | C10 | H5 | 1.0° | 0.1° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H15 | C22 | C23 | H17 | 63.8° | 68.0° |
| H15 | C22 | C23 | H18 | 176.9° | 52.1° |
| H16 | C22 | C23 | H17 | 55.1° | 52.5° |
| H16 | C22 | C23 | H18 | 64.1° | 172.6° |
| H19 | C25 | C26 | H21 | 48.0° | 172.7° |
| H19 | C25 | C26 | H22 | 70.2° | 52.0° |
| H20 | C25 | C26 | H21 | 166.0° | 52.5° |
| H20 | C25 | C26 | H22 | 47.8° | 68.1° |
