NLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N19 | sing | 1.36Å | 1.40Å | |
| C02 | C03 | doub | 1.35Å | 1.38Å | |
| C03 | N04 | sing | 1.33Å | 1.38Å | |
| N04 | C05 | doub | 1.32Å | 1.31Å | |
| C05 | N06 | sing | 1.39Å | 1.45Å | |
| N06 | C07 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.61Å | |
| C08 | F10 | sing | 1.40Å | 1.33Å | |
| C08 | F09 | sing | 1.40Å | 1.35Å | |
| C11 | C08 | sing | 1.51Å | 1.55Å | |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C05 | sing | 1.47Å | 1.49Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| C20 | N19 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.51Å | 1.55Å | |
| C21 | N23 | sing | 1.35Å | 1.39Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C24 | N23 | sing | 1.46Å | 1.49Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | O26 | sing | 1.43Å | 1.44Å | |
| O26 | N27 | sing | 1.42Å | 1.35Å | |
| N27 | C28 | sing | 1.37Å | 1.49Å | |
| C28 | N29 | doub | 1.30Å | 1.29Å | |
| C28 | N30 | sing | 1.37Å | 1.44Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N06 | H6 | sing | 0.97Å | 1.00Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| N30 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N19 | 121.7° | 119.5° |
| C01 | C02 | C03 | 120.2° | 119.6° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| N19 | C02 | C03 | 117.0° | 120.9° |
| C02 | N19 | C17 | 120.0° | 119.1° |
| C02 | N19 | C20 | 124.3° | 120.4° |
| C02 | C03 | N04 | 125.5° | 121.8° |
| C02 | C03 | H03 | 117.2° | 119.1° |
| C03 | N04 | C05 | 118.0° | 120.7° |
| N04 | C03 | H03 | 117.2° | 119.2° |
| N04 | C05 | N06 | 122.4° | 120.5° |
| N04 | C05 | C17 | 120.9° | 119.1° |
| C05 | N06 | C07 | 116.9° | 120.0° |
| N06 | C05 | C17 | 114.0° | 120.5° |
| C05 | N06 | H6 | 121.5° | 120.1° |
| N06 | C07 | C08 | 110.7° | 109.5° |
| C07 | N06 | H6 | 121.6° | 119.9° |
| N06 | C07 | H07 | 109.0° | 109.4° |
| N06 | C07 | H07A | 109.0° | 109.5° |
| C07 | C08 | F10 | 109.3° | 109.5° |
| C07 | C08 | F09 | 110.0° | 109.4° |
| C07 | C08 | C11 | 114.1° | 109.5° |
| C08 | C07 | H07 | 109.1° | 109.4° |
| C08 | C07 | H07A | 109.0° | 109.5° |
| F10 | C08 | F09 | 104.5° | 109.5° |
| F10 | C08 | C11 | 111.4° | 109.5° |
| F09 | C08 | C11 | 107.2° | 109.5° |
| C08 | C11 | C16 | 121.2° | 120.1° |
| C08 | C11 | C12 | 120.4° | 120.0° |
| C16 | C11 | C12 | 118.4° | 120.0° |
| C11 | C16 | C15 | 120.5° | 120.0° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 118.3° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.8° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C16 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C05 | C17 | O18 | 123.0° | 120.8° |
| C05 | C17 | N19 | 116.6° | 118.5° |
| O18 | C17 | N19 | 120.1° | 120.7° |
| C17 | N19 | C20 | 115.7° | 120.5° |
| N19 | C20 | C21 | 107.8° | 109.4° |
| N19 | C20 | H20 | 110.0° | 109.5° |
| N19 | C20 | H20A | 110.0° | 109.5° |
| C20 | C21 | N23 | 115.1° | 120.0° |
| C20 | C21 | O22 | 117.3° | 120.0° |
| C21 | C20 | H20 | 110.0° | 109.4° |
| C21 | C20 | H20A | 110.0° | 109.5° |
| N23 | C21 | O22 | 120.3° | 120.0° |
| C21 | N23 | C24 | 122.2° | 120.0° |
| C21 | N23 | HN23 | 118.9° | 120.0° |
| N23 | C24 | C25 | 107.1° | 109.4° |
| C24 | N23 | HN23 | 118.9° | 120.0° |
| N23 | C24 | H24 | 110.3° | 109.6° |
| N23 | C24 | H24A | 110.3° | 109.5° |
| C24 | C25 | O26 | 97.8° | 109.4° |
| C25 | C24 | H24 | 110.3° | 109.4° |
| C25 | C24 | H24A | 110.2° | 109.4° |
| C24 | C25 | H25 | 113.6° | 109.5° |
| C24 | C25 | H25A | 113.5° | 109.5° |
| C25 | O26 | N27 | 110.9° | 114.0° |
| O26 | C25 | H25 | 113.6° | 109.4° |
| O26 | C25 | H25A | 113.6° | 109.5° |
| O26 | N27 | C28 | 109.8° | 120.0° |
| O26 | N27 | HN27 | 125.1° | 120.0° |
| N27 | C28 | N29 | 124.1° | 120.1° |
| N27 | C28 | N30 | 115.3° | 120.0° |
| C28 | N27 | HN27 | 125.1° | 120.0° |
| N29 | C28 | N30 | 119.8° | 119.9° |
| C28 | N29 | HN29 | 112.0° | 120.0° |
| C28 | N30 | HN30 | 120.0° | 120.0° |
| C28 | N30 | HN3A | 120.0° | 120.0° |
| H01 | C01 | H01A | 109.4° | 109.5° |
| H01 | C01 | H4 | 109.5° | 109.5° |
| H01A | C01 | H4 | 109.5° | 109.4° |
| H07 | C07 | H07A | 109.9° | 109.5° |
| H20 | C20 | H20A | 108.9° | 109.5° |
| H24 | C24 | H24A | 108.7° | 109.4° |
| H25 | C25 | H25A | 105.1° | 109.5° |
| HN30 | N30 | HN3A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N19 | C03 | 168.2° | 179.8° |
| C01 | C02 | C03 | N04 | 166.3° | 179.9° |
| C01 | C02 | N19 | C17 | 170.7° | 179.7° |
| C01 | C02 | N19 | C20 | 9.9° | 0.1° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H4 | 120.0° | 120.0° |
| C02 | C01 | H01A | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 13.7° | 0.0° |
| N19 | C02 | C03 | N04 | 2.1° | 0.3° |
| C02 | N19 | C17 | C05 | 2.3° | 0.5° |
| C02 | N19 | C17 | O18 | 176.4° | 179.8° |
| C02 | N19 | C17 | C20 | 179.4° | 179.8° |
| C02 | N19 | C20 | C21 | 121.7° | 90.1° |
| N19 | C02 | C01 | H01 | 180.0° | 90.0° |
| N19 | C02 | C01 | H01A | 60.0° | 150.0° |
| N19 | C02 | C01 | H4 | 60.0° | 30.0° |
| N19 | C02 | C03 | H03 | 177.9° | 179.8° |
| C02 | N19 | C20 | H20 | 118.3° | 150.0° |
| C02 | N19 | C20 | H20A | 1.7° | 29.9° |
| C02 | C03 | N04 | H03 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 12.5° | 0.1° |
| C03 | C02 | N19 | C17 | 2.6° | 0.5° |
| C03 | C02 | N19 | C20 | 178.0° | 179.7° |
| C03 | C02 | C01 | H01 | 12.2° | 89.7° |
| C03 | C02 | C01 | H01A | 132.2° | 30.3° |
| C03 | C02 | C01 | H4 | 107.8° | 150.2° |
| C03 | N04 | C05 | N06 | 177.6° | 180.0° |
| C03 | N04 | C05 | C17 | 17.4° | 0.1° |
| N04 | C05 | N06 | C17 | 161.4° | 180.0° |
| N04 | C05 | N06 | C07 | 9.3° | 0.1° |
| N04 | C05 | C17 | O18 | 173.2° | 180.0° |
| N04 | C05 | C17 | N19 | 12.9° | 0.3° |
| C05 | N04 | C03 | H03 | 167.5° | 180.0° |
| N04 | C05 | N06 | H6 | 170.6° | 180.0° |
| C05 | N06 | C07 | H6 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 103.5° | 180.0° |
| N06 | C05 | C17 | O18 | 11.5° | 0.0° |
| N06 | C05 | C17 | N19 | 174.6° | 179.8° |
| C05 | N06 | C07 | H07 | 136.5° | 60.1° |
| C05 | N06 | C07 | H07A | 16.5° | 60.0° |
| N06 | C07 | C08 | H07 | 120.0° | 119.9° |
| N06 | C07 | C08 | H07A | 120.0° | 120.0° |
| N06 | C07 | C08 | F10 | 168.0° | 59.9° |
| N06 | C07 | C08 | F09 | 53.9° | 60.0° |
| N06 | C07 | C08 | C11 | 66.6° | 180.0° |
| C07 | N06 | C05 | C17 | 170.7° | 180.0° |
| N06 | C07 | H07 | H07A | 119.5° | 120.0° |
| C07 | C08 | F10 | F09 | 117.6° | 119.9° |
| C07 | C08 | F10 | C11 | 126.9° | 120.0° |
| C07 | C08 | F09 | C11 | 124.5° | 120.0° |
| C07 | C08 | C11 | C16 | 107.0° | 90.0° |
| C07 | C08 | C11 | C12 | 72.4° | 89.8° |
| C08 | C07 | N06 | H6 | 76.5° | 0.0° |
| C08 | C07 | H07 | H07A | 119.5° | 120.0° |
| F10 | C08 | F09 | C11 | 118.3° | 120.1° |
| F10 | C08 | C11 | C16 | 128.7° | 150.0° |
| F10 | C08 | C11 | C12 | 51.8° | 30.3° |
| F10 | C08 | C07 | H07 | 48.0° | 60.0° |
| F10 | C08 | C07 | H07A | 72.0° | 180.0° |
| F09 | C08 | C11 | C16 | 15.0° | 30.0° |
| F09 | C08 | C11 | C12 | 165.6° | 150.3° |
| F09 | C08 | C07 | H07 | 66.1° | 180.0° |
| F09 | C08 | C07 | H07A | 173.8° | 60.0° |
| C08 | C11 | C16 | C12 | 179.5° | 179.7° |
| C08 | C11 | C12 | C13 | 179.8° | 179.9° |
| C08 | C11 | C16 | C15 | 179.3° | 179.8° |
| C11 | C08 | C07 | H07 | 173.4° | 60.1° |
| C11 | C08 | C07 | H07A | 53.4° | 60.0° |
| C08 | C11 | C12 | H12 | 0.1° | 0.0° |
| C08 | C11 | C16 | H16 | 0.7° | 0.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | H12 | 179.6° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C12 | C11 | C16 | C15 | 0.2° | 0.5° |
| C11 | C12 | C13 | H13 | 179.0° | 180.0° |
| C12 | C11 | C16 | H16 | 179.8° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C12 | C13 | C14 | H14 | 178.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| C14 | C13 | C12 | H12 | 179.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 178.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.8° |
| C16 | C15 | C14 | H14 | 179.4° | 179.8° |
| C05 | C17 | O18 | N19 | 173.6° | 179.7° |
| C05 | C17 | N19 | C20 | 177.1° | 179.7° |
| C17 | C05 | N06 | H6 | 9.3° | 0.0° |
| O18 | C17 | N19 | C20 | 3.1° | 0.1° |
| C17 | N19 | C20 | C21 | 57.7° | 89.8° |
| C17 | N19 | C20 | H20 | 62.3° | 30.2° |
| C17 | N19 | C20 | H20A | 177.7° | 150.3° |
| N19 | C20 | C21 | H20 | 120.0° | 120.0° |
| N19 | C20 | C21 | H20A | 120.0° | 120.0° |
| N19 | C20 | C21 | N23 | 137.5° | 180.0° |
| N19 | C20 | C21 | O22 | 12.9° | 0.0° |
| N19 | C20 | H20 | H20A | 120.6° | 120.1° |
| C20 | C21 | N23 | O22 | 149.4° | 180.0° |
| C20 | C21 | N23 | C24 | 167.2° | 180.0° |
| C21 | C20 | H20 | H20A | 120.7° | 120.0° |
| C20 | C21 | N23 | HN23 | 12.8° | 0.0° |
| C21 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C21 | N23 | C24 | C25 | 162.6° | 180.0° |
| N23 | C21 | C20 | H20 | 17.5° | 60.0° |
| N23 | C21 | C20 | H20A | 102.6° | 60.0° |
| C21 | N23 | C24 | H24 | 77.4° | 60.0° |
| C21 | N23 | C24 | H24A | 42.6° | 60.0° |
| O22 | C21 | N23 | C24 | 43.4° | 0.0° |
| O22 | C21 | C20 | H20 | 132.9° | 120.0° |
| O22 | C21 | C20 | H20A | 107.1° | 120.0° |
| O22 | C21 | N23 | HN23 | 136.6° | 180.0° |
| N23 | C24 | C25 | H24 | 120.0° | 120.1° |
| N23 | C24 | C25 | H24A | 120.0° | 120.0° |
| N23 | C24 | C25 | O26 | 67.8° | 65.0° |
| N23 | C24 | H24 | H24A | 121.0° | 120.1° |
| N23 | C24 | C25 | H25 | 52.2° | 175.0° |
| N23 | C24 | C25 | H25A | 172.2° | 55.0° |
| C24 | C25 | O26 | H25 | 120.0° | 120.0° |
| C24 | C25 | O26 | H25A | 120.0° | 120.0° |
| C24 | C25 | O26 | N27 | 157.3° | 180.0° |
| C25 | C24 | N23 | HN23 | 17.4° | 0.0° |
| C25 | C24 | H24 | H24A | 121.0° | 119.9° |
| C24 | C25 | H25 | H25A | 124.7° | 120.0° |
| C25 | O26 | N27 | C28 | 120.5° | 180.0° |
| O26 | C25 | C24 | H24 | 172.2° | 55.1° |
| O26 | C25 | C24 | H24A | 52.2° | 175.0° |
| O26 | C25 | H25 | H25A | 124.7° | 120.0° |
| C25 | O26 | N27 | HN27 | 59.5° | 0.0° |
| O26 | N27 | C28 | HN27 | 180.0° | 179.9° |
| O26 | N27 | C28 | N29 | 45.3° | 0.0° |
| O26 | N27 | C28 | N30 | 145.1° | 180.0° |
| N27 | O26 | C25 | H25 | 37.3° | 60.0° |
| N27 | O26 | C25 | H25A | 82.7° | 60.0° |
| N27 | C28 | N29 | N30 | 169.2° | 180.0° |
| N27 | C28 | N29 | HN29 | 169.2° | 180.0° |
| N27 | C28 | N30 | HN30 | 170.1° | 0.0° |
| N27 | C28 | N30 | HN3A | 10.0° | 180.0° |
| N29 | C28 | N27 | HN27 | 134.7° | 180.0° |
| N29 | C28 | N30 | HN30 | 0.0° | 180.0° |
| N29 | C28 | N30 | HN3A | 180.0° | 0.0° |
| N30 | C28 | N29 | HN29 | 0.0° | 0.0° |
| N30 | C28 | N27 | HN27 | 34.9° | 0.1° |
| C28 | N30 | HN30 | HN3A | 180.0° | 180.0° |
| H01 | C01 | H01A | H4 | 120.0° | 120.0° |
| H6 | N06 | C07 | H07 | 43.5° | 120.0° |
| H6 | N06 | C07 | H07A | 163.5° | 120.0° |
| H12 | C12 | C13 | H13 | 1.0° | 0.0° |
| H13 | C13 | C14 | H14 | 1.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.6° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| HN23 | N23 | C24 | H24 | 102.6° | 120.0° |
| HN23 | N23 | C24 | H24A | 137.4° | 120.0° |
| H24 | C24 | C25 | H25 | 67.8° | 64.9° |
| H24 | C24 | C25 | H25A | 52.2° | 175.1° |
| H24A | C24 | C25 | H25 | 172.2° | 55.0° |
| H24A | C24 | C25 | H25A | 67.8° | 65.0° |
