IFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C19 | O18 | sing | 1.33Å | 1.37Å | Aromatic |
| C19 | C24 | doub | 1.35Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.50Å | 1.54Å | |
| O18 | N17 | sing | 1.21Å | 1.36Å | Aromatic |
| C24 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N17 | C16 | doub | 1.31Å | 1.31Å | Aromatic |
| C16 | N15 | sing | 1.39Å | 1.45Å | |
| N15 | C13 | sing | 1.35Å | 1.46Å | |
| C13 | O14 | doub | 1.21Å | 1.18Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C04 | sing | 1.48Å | 1.39Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.32Å | Aromatic |
| C05 | N07 | sing | 1.34Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.32Å | Aromatic |
| N07 | C02 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| N03 | H12 | sing | 0.97Å | 1.00Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 114.9° | 109.7° |
| C21 | C20 | C19 | 116.0° | 108.3° |
| C21 | C20 | H2 | 107.8° | 109.7° |
| C21 | C20 | H3 | 107.8° | 109.8° |
| C20 | C21 | H4 | 108.1° | 109.4° |
| C20 | C21 | H5 | 108.1° | 109.4° |
| C21 | C22 | C23 | 115.1° | 109.5° |
| C22 | C21 | H4 | 108.1° | 109.4° |
| C22 | C21 | H5 | 108.1° | 109.4° |
| C21 | C22 | H6 | 108.1° | 109.5° |
| C21 | C22 | H7 | 108.1° | 109.5° |
| C20 | C19 | O18 | 129.6° | 129.7° |
| C20 | C19 | C24 | 123.1° | 123.8° |
| C19 | C20 | H2 | 107.8° | 109.7° |
| C19 | C20 | H3 | 107.8° | 109.7° |
| C22 | C23 | C24 | 112.7° | 108.2° |
| C23 | C22 | H6 | 108.0° | 109.4° |
| C23 | C22 | H7 | 108.0° | 109.5° |
| C22 | C23 | H21 | 108.7° | 109.8° |
| C22 | C23 | H22 | 108.7° | 109.7° |
| O18 | C19 | C24 | 107.3° | 106.6° |
| C19 | O18 | N17 | 108.0° | 111.5° |
| C19 | C24 | C23 | 122.9° | 124.9° |
| C19 | C24 | C16 | 107.1° | 104.6° |
| C23 | C24 | C16 | 130.0° | 130.4° |
| C24 | C23 | H21 | 108.7° | 109.7° |
| C24 | C23 | H22 | 108.6° | 109.7° |
| O18 | N17 | C16 | 110.0° | 111.5° |
| C24 | C16 | N17 | 107.6° | 105.8° |
| C24 | C16 | N15 | 124.7° | 127.2° |
| N17 | C16 | N15 | 127.6° | 127.1° |
| C16 | N15 | C13 | 123.5° | 120.0° |
| C16 | N15 | H20 | 118.2° | 120.0° |
| N15 | C13 | O14 | 122.6° | 120.0° |
| N15 | C13 | C12 | 117.7° | 120.0° |
| C13 | N15 | H20 | 118.2° | 120.0° |
| O14 | C13 | C12 | 119.7° | 120.0° |
| C13 | C12 | C11 | 104.0° | 109.5° |
| C13 | C12 | H18 | 110.8° | 109.5° |
| C13 | C12 | H19 | 110.8° | 109.5° |
| C12 | C11 | C10 | 120.3° | 119.8° |
| C12 | C11 | C25 | 120.2° | 119.9° |
| C11 | C12 | H18 | 110.8° | 109.5° |
| C11 | C12 | H19 | 110.8° | 109.4° |
| C11 | C10 | C09 | 120.6° | 120.1° |
| C10 | C11 | C25 | 119.4° | 120.3° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C09 | C08 | 120.1° | 119.9° |
| C09 | C10 | H1 | 119.7° | 119.9° |
| C10 | C09 | H17 | 120.0° | 120.1° |
| C11 | C25 | C26 | 119.9° | 120.2° |
| C11 | C25 | H23 | 120.1° | 119.9° |
| C09 | C08 | C26 | 119.4° | 119.7° |
| C09 | C08 | C04 | 120.8° | 120.2° |
| C08 | C09 | H17 | 119.9° | 120.1° |
| C25 | C26 | C08 | 120.6° | 119.8° |
| C25 | C26 | H8 | 119.7° | 120.1° |
| C26 | C25 | H23 | 120.1° | 119.9° |
| C26 | C08 | C04 | 119.9° | 120.1° |
| C08 | C26 | H8 | 119.7° | 120.1° |
| C08 | C04 | C05 | 127.0° | 126.7° |
| C08 | C04 | N03 | 126.2° | 126.8° |
| C06 | C05 | C04 | 127.6° | 126.1° |
| C06 | C05 | N07 | 125.6° | 126.0° |
| C05 | C06 | H13 | 109.5° | 109.5° |
| C05 | C06 | H14 | 109.5° | 109.5° |
| C05 | C06 | H15 | 109.4° | 109.4° |
| C05 | C04 | N03 | 106.7° | 106.5° |
| C04 | C05 | N07 | 106.8° | 107.9° |
| C04 | N03 | C02 | 108.6° | 107.1° |
| C04 | N03 | H12 | 125.7° | 126.5° |
| C05 | N07 | C02 | 108.6° | 109.5° |
| N03 | C02 | N07 | 109.3° | 109.0° |
| N03 | C02 | C01 | 125.3° | 125.5° |
| C02 | N03 | H12 | 125.7° | 126.4° |
| N07 | C02 | C01 | 125.4° | 125.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.7° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H13 | C06 | H15 | 109.5° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H4 | 120.8° | 120.1° |
| C20 | C21 | C22 | H5 | 120.8° | 120.1° |
| C21 | C20 | C19 | H2 | 121.0° | 119.7° |
| C21 | C20 | C19 | H3 | 120.9° | 119.8° |
| C20 | C21 | C22 | C23 | 44.9° | 69.8° |
| C21 | C20 | C19 | O18 | 177.0° | 163.2° |
| C21 | C20 | C19 | C24 | 2.9° | 16.7° |
| C21 | C20 | H2 | H3 | 117.0° | 120.6° |
| C20 | C21 | H4 | H5 | 117.5° | 119.9° |
| C20 | C21 | C22 | H6 | 165.7° | 50.2° |
| C20 | C21 | C22 | H7 | 76.0° | 170.1° |
| C22 | C21 | C20 | C19 | 24.9° | 50.0° |
| C21 | C22 | C23 | H6 | 120.8° | 120.0° |
| C21 | C22 | C23 | H7 | 120.8° | 120.1° |
| C21 | C22 | C23 | C24 | 41.2° | 49.2° |
| C22 | C21 | C20 | H2 | 96.0° | 169.7° |
| C22 | C21 | C20 | H3 | 145.9° | 69.7° |
| C22 | C21 | H4 | H5 | 117.5° | 119.9° |
| C21 | C22 | H6 | H7 | 117.5° | 120.0° |
| C21 | C22 | C23 | H21 | 79.3° | 168.9° |
| C21 | C22 | C23 | H22 | 161.7° | 70.5° |
| C20 | C19 | O18 | C24 | 179.9° | 179.9° |
| C20 | C19 | C24 | C23 | 0.3° | 0.3° |
| C20 | C19 | O18 | N17 | 179.8° | 179.9° |
| C20 | C19 | C24 | C16 | 178.9° | 179.9° |
| C19 | C20 | H2 | H3 | 117.0° | 120.5° |
| C19 | C20 | C21 | H4 | 95.9° | 170.0° |
| C19 | C20 | C21 | H5 | 145.7° | 70.1° |
| C22 | C23 | C24 | C19 | 19.5° | 16.0° |
| C22 | C23 | C24 | H21 | 120.5° | 119.8° |
| C22 | C23 | C24 | H22 | 120.5° | 119.7° |
| C22 | C23 | C24 | C16 | 162.2° | 163.7° |
| C23 | C22 | C21 | H4 | 76.0° | 170.1° |
| C23 | C22 | C21 | H5 | 165.6° | 50.3° |
| C23 | C22 | H6 | H7 | 117.4° | 119.9° |
| C22 | C23 | H21 | H22 | 118.6° | 120.6° |
| O18 | C19 | C24 | C23 | 179.6° | 179.8° |
| O18 | C19 | C24 | C16 | 1.0° | 0.1° |
| C19 | O18 | N17 | C16 | 0.8° | 0.0° |
| O18 | C19 | C20 | H2 | 62.0° | 43.5° |
| O18 | C19 | C20 | H3 | 56.1° | 77.0° |
| C19 | C24 | C23 | C16 | 178.3° | 179.8° |
| C24 | C19 | O18 | N17 | 0.2° | 0.0° |
| C19 | C24 | C16 | N17 | 1.5° | 0.0° |
| C19 | C24 | C16 | N15 | 178.1° | 180.0° |
| C24 | C19 | C20 | H2 | 118.1° | 136.4° |
| C24 | C19 | C20 | H3 | 123.8° | 103.1° |
| C19 | C24 | C23 | H21 | 101.0° | 135.8° |
| C19 | C24 | C23 | H22 | 140.0° | 103.6° |
| C23 | C24 | C16 | N17 | 180.0° | 179.8° |
| C23 | C24 | C16 | N15 | 3.4° | 0.2° |
| C24 | C23 | C22 | H6 | 162.0° | 70.8° |
| C24 | C23 | C22 | H7 | 79.6° | 169.2° |
| C24 | C23 | H21 | H22 | 118.5° | 120.6° |
| O18 | N17 | C16 | C24 | 1.4° | 0.0° |
| O18 | N17 | C16 | N15 | 177.9° | 180.0° |
| C24 | C16 | N17 | N15 | 176.4° | 179.9° |
| C24 | C16 | N15 | C13 | 174.2° | 179.9° |
| C24 | C16 | N15 | H20 | 5.8° | 0.0° |
| C16 | C24 | C23 | H21 | 77.3° | 44.0° |
| C16 | C24 | C23 | H22 | 41.7° | 76.6° |
| N17 | C16 | N15 | C13 | 1.7° | 0.0° |
| N17 | C16 | N15 | H20 | 178.3° | 179.9° |
| C16 | N15 | C13 | H20 | 180.0° | 180.0° |
| C16 | N15 | C13 | O14 | 0.5° | 0.0° |
| C16 | N15 | C13 | C12 | 176.7° | 180.0° |
| N15 | C13 | O14 | C12 | 177.2° | 180.0° |
| N15 | C13 | C12 | C11 | 82.2° | 180.0° |
| N15 | C13 | C12 | H18 | 158.7° | 60.0° |
| N15 | C13 | C12 | H19 | 36.9° | 60.0° |
| O14 | C13 | C12 | C11 | 95.2° | 0.0° |
| O14 | C13 | C12 | H18 | 24.0° | 120.0° |
| O14 | C13 | C12 | H19 | 145.7° | 120.0° |
| O14 | C13 | N15 | H20 | 179.5° | 180.0° |
| C13 | C12 | C11 | H18 | 119.1° | 120.1° |
| C13 | C12 | C11 | H19 | 119.1° | 120.0° |
| C13 | C12 | C11 | C10 | 75.7° | 90.0° |
| C13 | C12 | C11 | C25 | 101.6° | 89.9° |
| C13 | C12 | H18 | H19 | 122.6° | 120.0° |
| C12 | C13 | N15 | H20 | 3.3° | 0.1° |
| C12 | C11 | C10 | C25 | 177.3° | 179.9° |
| C12 | C11 | C10 | C09 | 178.8° | 180.0° |
| C12 | C11 | C25 | C26 | 178.7° | 180.0° |
| C12 | C11 | C10 | H1 | 1.2° | 0.3° |
| C11 | C12 | H18 | H19 | 122.5° | 120.0° |
| C12 | C11 | C25 | H23 | 1.3° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.7° | 0.0° |
| C10 | C11 | C25 | C26 | 1.4° | 0.1° |
| C11 | C10 | C09 | H17 | 179.3° | 180.0° |
| C10 | C11 | C12 | H18 | 165.2° | 30.1° |
| C10 | C11 | C12 | H19 | 43.4° | 150.0° |
| C10 | C11 | C25 | H23 | 178.6° | 179.9° |
| C09 | C10 | C11 | C25 | 1.5° | 0.1° |
| C10 | C09 | C08 | H17 | 180.0° | 179.9° |
| C10 | C09 | C08 | C26 | 0.1° | 0.0° |
| C10 | C09 | C08 | C04 | 179.5° | 180.0° |
| C11 | C25 | C26 | H23 | 180.0° | 180.0° |
| C11 | C25 | C26 | C08 | 0.6° | 0.0° |
| C25 | C11 | C10 | H1 | 178.5° | 179.8° |
| C11 | C25 | C26 | H8 | 179.4° | 179.9° |
| C25 | C11 | C12 | H18 | 17.5° | 150.0° |
| C25 | C11 | C12 | H19 | 139.3° | 30.0° |
| C09 | C08 | C26 | C25 | 0.2° | 0.0° |
| C09 | C08 | C26 | C04 | 179.4° | 180.0° |
| C09 | C08 | C04 | C05 | 49.2° | 45.0° |
| C09 | C08 | C04 | N03 | 132.3° | 135.3° |
| C08 | C09 | C10 | H1 | 179.2° | 179.8° |
| C09 | C08 | C26 | H8 | 179.9° | 180.0° |
| C25 | C26 | C08 | H8 | 180.0° | 179.9° |
| C25 | C26 | C08 | C04 | 179.6° | 179.9° |
| C26 | C08 | C04 | C05 | 130.2° | 135.0° |
| C26 | C08 | C04 | N03 | 48.3° | 44.7° |
| C26 | C08 | C09 | H17 | 179.9° | 179.9° |
| C08 | C26 | C25 | H23 | 179.4° | 180.0° |
| C08 | C04 | C05 | C06 | 1.0° | 0.3° |
| C08 | C04 | C05 | N03 | 178.8° | 179.8° |
| C08 | C04 | C05 | N07 | 179.3° | 180.0° |
| C08 | C04 | N03 | C02 | 179.3° | 179.8° |
| C04 | C08 | C26 | H8 | 0.4° | 0.0° |
| C08 | C04 | N03 | H12 | 0.7° | 0.2° |
| C04 | C08 | C09 | H17 | 0.5° | 0.1° |
| C06 | C05 | C04 | N07 | 179.7° | 179.7° |
| C06 | C05 | C04 | N03 | 179.8° | 179.9° |
| C06 | C05 | N07 | C02 | 180.0° | 179.9° |
| C05 | C06 | H13 | H14 | 120.0° | 120.0° |
| C05 | C06 | H13 | H15 | 120.0° | 120.0° |
| C05 | C06 | H14 | H15 | 120.0° | 119.9° |
| C05 | C04 | N03 | C02 | 0.5° | 0.0° |
| C04 | C05 | N07 | C02 | 0.3° | 0.4° |
| C05 | C04 | N03 | H12 | 179.5° | 180.0° |
| C04 | C05 | C06 | H13 | 179.7° | 90.0° |
| C04 | C05 | C06 | H14 | 59.6° | 150.0° |
| C04 | C05 | C06 | H15 | 60.3° | 30.0° |
| N03 | C04 | C05 | N07 | 0.5° | 0.2° |
| C04 | N03 | C02 | H12 | 180.0° | 180.0° |
| C04 | N03 | C02 | N07 | 0.3° | 0.2° |
| C04 | N03 | C02 | C01 | 179.7° | 180.0° |
| C05 | N07 | C02 | N03 | 0.0° | 0.4° |
| C05 | N07 | C02 | C01 | 180.0° | 179.9° |
| N07 | C05 | C06 | H13 | 0.0° | 89.7° |
| N07 | C05 | C06 | H14 | 120.0° | 30.3° |
| N07 | C05 | C06 | H15 | 120.0° | 150.3° |
| N03 | C02 | N07 | C01 | 180.0° | 179.8° |
| N03 | C02 | C01 | H9 | 180.0° | 90.0° |
| N03 | C02 | C01 | H10 | 60.0° | 150.0° |
| N03 | C02 | C01 | H11 | 60.0° | 30.0° |
| N07 | C02 | C01 | H9 | 0.0° | 90.3° |
| N07 | C02 | C01 | H10 | 120.0° | 29.8° |
| N07 | C02 | C01 | H11 | 120.0° | 149.7° |
| N07 | C02 | N03 | H12 | 179.7° | 179.8° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | N03 | H12 | 0.3° | 0.0° |
| H1 | C10 | C09 | H17 | 0.7° | 0.3° |
| H2 | C20 | C21 | H4 | 143.2° | 70.3° |
| H2 | C20 | C21 | H5 | 24.8° | 49.6° |
| H3 | C20 | C21 | H4 | 25.1° | 50.3° |
| H3 | C20 | C21 | H5 | 93.3° | 170.2° |
| H4 | C21 | C22 | H6 | 44.9° | 69.9° |
| H4 | C21 | C22 | H7 | 163.2° | 50.1° |
| H5 | C21 | C22 | H6 | 73.5° | 170.3° |
| H5 | C21 | C22 | H7 | 44.8° | 69.8° |
| H6 | C22 | C23 | H21 | 41.5° | 48.9° |
| H6 | C22 | C23 | H22 | 77.5° | 169.5° |
| H7 | C22 | C23 | H21 | 159.9° | 71.0° |
| H7 | C22 | C23 | H22 | 40.8° | 49.6° |
| H8 | C26 | C25 | H23 | 0.6° | 0.1° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H13 | C06 | H14 | H15 | 120.0° | 120.0° |
