KMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | trip | 1.17Å | 1.18Å | |
| C17 | C15 | sing | 1.43Å | 1.30Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| N01 | C02 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| N20 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 109.0° | 111.0° |
| N20 | C21 | H14 | 109.5° | 109.5° |
| N20 | C21 | H15 | 109.5° | 109.5° |
| N20 | C21 | H16 | 109.5° | 109.5° |
| C21 | N20 | H19 | 109.6° | 111.0° |
| N20 | C19 | C18 | 110.6° | 109.5° |
| N20 | C19 | H12 | 109.2° | 109.4° |
| N20 | C19 | H13 | 109.2° | 109.5° |
| C19 | N20 | H19 | 109.6° | 111.0° |
| C19 | C18 | C17 | 175.7° | 180.0° |
| C18 | C19 | H12 | 109.2° | 109.5° |
| C18 | C19 | H13 | 109.2° | 109.5° |
| C18 | C17 | C15 | 177.1° | 180.0° |
| C17 | C15 | C16 | 122.5° | 120.1° |
| C17 | C15 | C14 | 118.3° | 120.2° |
| C16 | C15 | C14 | 119.2° | 119.7° |
| C15 | C16 | C11 | 119.8° | 120.0° |
| C15 | C16 | H11 | 120.1° | 120.0° |
| C15 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | H10 | 120.0° | 120.0° |
| C16 | C11 | C09 | 122.9° | 119.9° |
| C16 | C11 | C12 | 119.7° | 120.1° |
| C11 | C16 | H11 | 120.1° | 120.0° |
| N02 | C02 | N01 | 118.1° | 119.7° |
| N02 | C02 | C03 | 122.3° | 119.7° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C02 | N02 | H18 | 109.5° | 120.0° |
| C06 | C08 | C09 | 99.0° | 109.5° |
| C08 | C06 | N01 | 119.5° | 119.6° |
| C08 | C06 | C05 | 119.8° | 119.6° |
| C06 | C08 | H6 | 112.0° | 109.4° |
| C06 | C08 | H7 | 112.0° | 109.5° |
| C08 | C09 | C11 | 114.6° | 109.5° |
| C09 | C08 | H6 | 112.0° | 109.5° |
| C09 | C08 | H7 | 112.0° | 109.5° |
| C08 | C09 | H8 | 108.2° | 109.5° |
| C08 | C09 | H9 | 108.2° | 109.5° |
| C02 | N01 | C06 | 122.0° | 121.6° |
| N01 | C02 | C03 | 119.6° | 120.6° |
| N01 | C06 | C05 | 120.7° | 120.9° |
| C14 | C13 | C12 | 121.2° | 120.1° |
| C14 | C13 | F13 | 121.7° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.1° |
| C02 | C03 | C04 | 118.9° | 119.1° |
| C02 | C03 | H1 | 120.6° | 120.5° |
| C06 | C05 | C04 | 119.1° | 119.3° |
| C06 | C05 | H2 | 120.4° | 120.4° |
| C09 | C11 | C12 | 117.3° | 119.9° |
| C11 | C09 | H8 | 108.2° | 109.5° |
| C11 | C09 | H9 | 108.2° | 109.5° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C11 | C12 | F12 | 122.1° | 119.9° |
| C12 | C13 | F13 | 117.1° | 119.9° |
| C13 | C12 | F12 | 117.8° | 120.0° |
| C03 | C04 | C05 | 119.8° | 118.5° |
| C03 | C04 | C07 | 122.6° | 120.7° |
| C04 | C03 | H1 | 120.6° | 120.4° |
| C05 | C04 | C07 | 117.7° | 120.8° |
| C04 | C05 | H2 | 120.5° | 120.3° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.4° | 109.4° |
| H3 | C07 | H5 | 109.5° | 109.4° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.4° |
| H8 | C09 | H9 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H14 | C21 | H15 | 109.4° | 109.4° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | N02 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H19 | 119.9° | 123.9° |
| C21 | N20 | C19 | C18 | 118.3° | 180.0° |
| C21 | N20 | C19 | H12 | 1.9° | 60.0° |
| C21 | N20 | C19 | H13 | 121.6° | 60.0° |
| N20 | C21 | H14 | H15 | 120.0° | 120.0° |
| N20 | C21 | H14 | H16 | 120.0° | 120.0° |
| N20 | C21 | H15 | H16 | 120.0° | 120.0° |
| N20 | C19 | C18 | H12 | 120.2° | 120.0° |
| N20 | C19 | C18 | H13 | 120.1° | 120.0° |
| N20 | C19 | C18 | C17 | 169.5° | 163.8° |
| N20 | C19 | H12 | H13 | 119.5° | 120.0° |
| C19 | N20 | C21 | H14 | 180.0° | 60.0° |
| C19 | N20 | C21 | H15 | 60.0° | 60.0° |
| C19 | N20 | C21 | H16 | 60.0° | 180.0° |
| C19 | C18 | C17 | C15 | 35.2° | 34.1° |
| C18 | C19 | H12 | H13 | 119.5° | 120.0° |
| C18 | C19 | N20 | H19 | 121.8° | 56.0° |
| C18 | C17 | C15 | C16 | 104.8° | 137.9° |
| C18 | C17 | C15 | C14 | 73.8° | 41.7° |
| C17 | C18 | C19 | H12 | 49.4° | 76.2° |
| C17 | C18 | C19 | H13 | 70.3° | 43.7° |
| C17 | C15 | C16 | C14 | 178.6° | 179.6° |
| C17 | C15 | C16 | C11 | 179.7° | 179.9° |
| C17 | C15 | C14 | C13 | 179.7° | 179.8° |
| C17 | C15 | C14 | H10 | 0.3° | 0.2° |
| C17 | C15 | C16 | H11 | 0.3° | 0.4° |
| C15 | C16 | C11 | H11 | 180.0° | 179.5° |
| C16 | C15 | C14 | C13 | 1.0° | 0.2° |
| C15 | C16 | C11 | C09 | 179.5° | 179.8° |
| C15 | C16 | C11 | C12 | 0.7° | 0.6° |
| C16 | C15 | C14 | H10 | 179.0° | 179.8° |
| C14 | C15 | C16 | C11 | 1.1° | 0.5° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | F13 | 179.3° | 180.0° |
| C14 | C15 | C16 | H11 | 178.9° | 180.0° |
| C16 | C11 | C09 | C08 | 4.4° | 99.7° |
| C16 | C11 | C09 | C12 | 179.9° | 179.7° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C16 | C11 | C12 | F12 | 179.9° | 179.8° |
| C16 | C11 | C09 | H8 | 116.4° | 20.3° |
| C16 | C11 | C09 | H9 | 125.1° | 140.3° |
| N02 | C02 | N01 | C03 | 179.4° | 179.8° |
| N02 | C02 | N01 | C06 | 179.2° | 179.8° |
| N02 | C02 | C03 | C04 | 179.6° | 179.7° |
| N02 | C02 | C03 | H1 | 0.4° | 0.2° |
| C02 | N02 | H17 | H18 | 120.0° | 180.0° |
| C06 | C08 | C09 | H6 | 118.3° | 120.0° |
| C06 | C08 | C09 | H7 | 118.2° | 120.0° |
| C08 | C06 | N01 | C02 | 177.6° | 180.0° |
| C08 | C06 | N01 | C05 | 176.1° | 179.9° |
| C06 | C08 | C09 | C11 | 178.4° | 180.0° |
| C08 | C06 | C05 | C04 | 177.7° | 180.0° |
| C08 | C06 | C05 | H2 | 2.2° | 0.1° |
| C06 | C08 | H6 | H7 | 124.9° | 120.0° |
| C06 | C08 | C09 | H8 | 60.8° | 60.0° |
| C06 | C08 | C09 | H9 | 57.7° | 60.0° |
| C09 | C08 | C06 | N01 | 82.9° | 55.0° |
| C09 | C08 | C06 | C05 | 93.2° | 125.0° |
| C08 | C09 | C11 | H8 | 120.7° | 120.0° |
| C08 | C09 | C11 | H9 | 120.7° | 120.0° |
| C08 | C09 | C11 | C12 | 175.8° | 80.0° |
| C09 | C08 | H6 | H7 | 124.9° | 120.0° |
| C08 | C09 | H8 | H9 | 117.7° | 120.0° |
| C02 | N01 | C06 | C05 | 1.6° | 0.0° |
| N01 | C02 | C03 | C04 | 0.9° | 0.0° |
| N01 | C02 | C03 | H1 | 179.0° | 180.0° |
| N01 | C02 | N02 | H17 | 0.0° | 179.7° |
| N01 | C02 | N02 | H18 | 120.0° | 0.3° |
| C06 | N01 | C02 | C03 | 0.2° | 0.0° |
| N01 | C06 | C05 | C04 | 1.7° | 0.0° |
| N01 | C06 | C05 | H2 | 178.3° | 180.0° |
| N01 | C06 | C08 | H6 | 35.4° | 65.0° |
| N01 | C06 | C08 | H7 | 158.8° | 175.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | F13 | 179.9° | 179.9° |
| C14 | C13 | C12 | F12 | 180.0° | 180.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | C07 | 179.5° | 180.0° |
| C03 | C02 | N02 | H17 | 179.4° | 0.1° |
| C03 | C02 | N02 | H18 | 60.6° | 180.0° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 179.2° | 179.9° |
| C05 | C06 | C08 | H6 | 148.5° | 115.0° |
| C05 | C06 | C08 | H7 | 25.1° | 4.9° |
| C09 | C11 | C12 | C13 | 180.0° | 180.0° |
| C09 | C11 | C12 | F12 | 0.1° | 0.1° |
| C11 | C09 | C08 | H6 | 60.1° | 60.0° |
| C11 | C09 | C08 | H7 | 63.3° | 60.0° |
| C11 | C09 | H8 | H9 | 117.7° | 119.9° |
| C09 | C11 | C16 | H11 | 0.5° | 0.3° |
| C11 | C12 | C13 | F12 | 179.9° | 179.9° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C12 | C11 | C09 | H8 | 63.5° | 160.0° |
| C12 | C11 | C09 | H9 | 55.0° | 40.1° |
| C12 | C11 | C16 | H11 | 179.3° | 179.9° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| F13 | C13 | C12 | F12 | 0.1° | 0.1° |
| F13 | C13 | C14 | H10 | 0.7° | 0.1° |
| C03 | C04 | C05 | C07 | 179.7° | 179.9° |
| C03 | C04 | C05 | H2 | 179.5° | 180.0° |
| C03 | C04 | C07 | H3 | 90.2° | 90.0° |
| C03 | C04 | C07 | H4 | 149.9° | 150.0° |
| C03 | C04 | C07 | H5 | 29.9° | 29.9° |
| C05 | C04 | C03 | H1 | 179.2° | 180.0° |
| C05 | C04 | C07 | H3 | 90.1° | 90.0° |
| C05 | C04 | C07 | H4 | 29.9° | 29.9° |
| C05 | C04 | C07 | H5 | 149.9° | 150.0° |
| C07 | C04 | C03 | H1 | 0.5° | 0.0° |
| C07 | C04 | C05 | H2 | 0.8° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.1° |
| H3 | C07 | H4 | H5 | 120.0° | 119.9° |
| H6 | C08 | C09 | H8 | 179.1° | 180.0° |
| H6 | C08 | C09 | H9 | 60.6° | 60.0° |
| H7 | C08 | C09 | H8 | 57.4° | 60.0° |
| H7 | C08 | C09 | H9 | 175.9° | NaN° |
| H12 | C19 | N20 | H19 | 118.1° | 64.0° |
| H13 | C19 | N20 | H19 | 1.7° | 176.0° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
| H14 | C21 | N20 | H19 | 60.1° | 64.0° |
| H15 | C21 | N20 | H19 | 59.9° | 176.0° |
| H16 | C21 | N20 | H19 | 179.9° | 56.1° |
