NRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F07 | C06 | sing | 1.35Å | 1.37Å | |
| C06 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| N23 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| N23 | N22 | sing | 1.29Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C09 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| N22 | C13 | doub | 1.33Å | 1.31Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | N02 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | N02 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.80Å | |
| N02 | C01 | sing | 1.46Å | 1.44Å | |
| S14 | C15 | sing | 1.81Å | 1.85Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N17 | sing | 1.47Å | 1.49Å | |
| C20 | N17 | sing | 1.47Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| N17 | C18 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F07 | C06 | C08 | 120.4° | 119.9° |
| F07 | C06 | C05 | 118.9° | 119.9° |
| C08 | C06 | C05 | 120.8° | 120.2° |
| C06 | C08 | C09 | 116.8° | 119.8° |
| C06 | C08 | H6 | 121.6° | 120.1° |
| C06 | C05 | C04 | 122.2° | 120.5° |
| C06 | C05 | H5 | 118.9° | 119.7° |
| C08 | C09 | C10 | 131.2° | 133.5° |
| C08 | C09 | C03 | 123.2° | 120.0° |
| C09 | C08 | H6 | 121.6° | 120.1° |
| C05 | C04 | C03 | 118.2° | 120.1° |
| C05 | C04 | H4 | 120.9° | 120.0° |
| C04 | C05 | H5 | 118.9° | 119.7° |
| C10 | N23 | N22 | 119.4° | 120.1° |
| N23 | C10 | C09 | 133.0° | 134.2° |
| N23 | C10 | C11 | 120.9° | 119.5° |
| N23 | N22 | C13 | 119.6° | 121.5° |
| C10 | C09 | C03 | 105.5° | 106.4° |
| C09 | C10 | C11 | 106.1° | 106.3° |
| C09 | C03 | C04 | 118.8° | 119.4° |
| C09 | C03 | N02 | 109.7° | 108.4° |
| C10 | C11 | N02 | 110.6° | 108.5° |
| C10 | C11 | N12 | 117.5° | 118.3° |
| N22 | C13 | N12 | 123.5° | 121.3° |
| N22 | C13 | S14 | 119.6° | 119.3° |
| C04 | C03 | N02 | 131.5° | 132.2° |
| C03 | C04 | H4 | 120.9° | 120.0° |
| C03 | N02 | C11 | 108.0° | 110.4° |
| C03 | N02 | C01 | 128.2° | 124.8° |
| N02 | C11 | N12 | 131.9° | 133.2° |
| C11 | N02 | C01 | 123.8° | 124.8° |
| C11 | N12 | C13 | 119.1° | 119.3° |
| N12 | C13 | S14 | 116.8° | 119.4° |
| C13 | S14 | C15 | 108.3° | 100.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| S14 | C15 | C16 | 112.7° | 109.5° |
| S14 | C15 | H7 | 108.6° | 109.4° |
| S14 | C15 | H8 | 108.6° | 109.4° |
| C15 | C16 | N17 | 116.3° | 109.5° |
| C16 | C15 | H7 | 108.7° | 109.5° |
| C16 | C15 | H8 | 108.7° | 109.5° |
| C15 | C16 | H9 | 107.7° | 109.5° |
| C15 | C16 | H10 | 107.7° | 109.5° |
| C16 | N17 | C20 | 114.7° | 111.0° |
| C16 | N17 | C18 | 106.8° | 111.0° |
| N17 | C16 | H9 | 107.7° | 109.4° |
| N17 | C16 | H10 | 107.7° | 109.5° |
| N17 | C20 | C21 | 113.6° | 109.5° |
| C20 | N17 | C18 | 110.4° | 111.0° |
| N17 | C20 | H17 | 108.5° | 109.5° |
| N17 | C20 | H18 | 108.4° | 109.5° |
| C21 | C20 | H17 | 108.4° | 109.4° |
| C21 | C20 | H18 | 108.4° | 109.5° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| N17 | C18 | C19 | 110.5° | 109.5° |
| N17 | C18 | H12 | 109.2° | 109.5° |
| N17 | C18 | H13 | 109.2° | 109.5° |
| C19 | C18 | H12 | 109.2° | 109.4° |
| C19 | C18 | H13 | 109.2° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.4° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.4° | 109.5° |
| H20 | C21 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F07 | C06 | C08 | C05 | 179.8° | 180.0° |
| F07 | C06 | C08 | C09 | 179.6° | 180.0° |
| F07 | C06 | C05 | C04 | 179.9° | 180.0° |
| F07 | C06 | C05 | H5 | 0.1° | 0.1° |
| F07 | C06 | C08 | H6 | 0.4° | 0.0° |
| C06 | C08 | C09 | H6 | 180.0° | 180.0° |
| C08 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C08 | C09 | C10 | 178.7° | 179.9° |
| C06 | C08 | C09 | C03 | 0.8° | 0.0° |
| C08 | C06 | C05 | H5 | 179.7° | 179.9° |
| C05 | C06 | C08 | C09 | 0.3° | 0.0° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H4 | 179.6° | 180.0° |
| C05 | C06 | C08 | H6 | 179.8° | 180.0° |
| C08 | C09 | C10 | N23 | 1.1° | 0.0° |
| C08 | C09 | C10 | C03 | 178.2° | 180.0° |
| C08 | C09 | C10 | C11 | 178.6° | 179.8° |
| C08 | C09 | C03 | C04 | 0.7° | 0.0° |
| C08 | C09 | C03 | N02 | 178.8° | 180.0° |
| C05 | C04 | C03 | C09 | 0.0° | 0.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | N02 | 179.3° | 180.0° |
| N23 | C10 | C09 | C11 | 179.7° | 179.8° |
| N23 | C10 | C09 | C03 | 179.3° | 179.9° |
| C10 | N23 | N22 | C13 | 0.5° | 0.3° |
| N23 | C10 | C11 | N02 | 179.5° | 179.9° |
| N23 | C10 | C11 | N12 | 0.2° | 0.1° |
| N22 | N23 | C10 | C09 | 179.7° | 179.9° |
| N22 | N23 | C10 | C11 | 0.0° | 0.3° |
| N23 | N22 | C13 | N12 | 0.7° | 0.1° |
| N23 | N22 | C13 | S14 | 180.0° | 179.9° |
| C10 | C09 | C03 | C04 | 179.1° | 180.0° |
| C10 | C09 | C03 | N02 | 0.4° | 0.1° |
| C09 | C10 | C11 | N02 | 0.3° | 0.3° |
| C09 | C10 | C11 | N12 | 180.0° | 180.0° |
| C10 | C09 | C08 | H6 | 1.3° | 0.0° |
| C03 | C09 | C10 | C11 | 0.4° | 0.1° |
| C09 | C03 | C04 | N02 | 179.3° | 180.0° |
| C09 | C03 | N02 | C11 | 0.3° | 0.2° |
| C09 | C03 | N02 | C01 | 179.9° | 180.0° |
| C09 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C09 | C08 | H6 | 179.3° | 180.0° |
| C10 | C11 | N02 | C03 | 0.0° | 0.3° |
| C10 | C11 | N02 | N12 | 179.7° | 179.8° |
| C10 | C11 | N12 | C13 | 0.0° | 0.1° |
| C10 | C11 | N02 | C01 | 179.9° | 179.9° |
| N22 | C13 | N12 | C11 | 0.5° | 0.0° |
| N22 | C13 | N12 | S14 | 179.3° | 180.0° |
| N22 | C13 | S14 | C15 | 129.3° | 0.0° |
| C04 | C03 | N02 | C11 | 179.1° | 179.8° |
| C04 | C03 | N02 | C01 | 0.7° | 0.0° |
| C03 | C04 | C05 | H5 | 179.6° | 179.9° |
| C03 | N02 | C11 | C01 | 179.9° | 179.8° |
| C03 | N02 | C11 | N12 | 179.7° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 90.0° |
| C03 | N02 | C01 | H2 | 60.0° | 150.0° |
| C03 | N02 | C01 | H3 | 60.0° | 30.1° |
| N02 | C03 | C04 | H4 | 0.7° | 0.0° |
| N02 | C11 | N12 | C13 | 179.7° | 179.7° |
| C11 | N02 | C01 | H1 | 0.1° | 90.2° |
| C11 | N02 | C01 | H2 | 120.2° | 29.7° |
| C11 | N02 | C01 | H3 | 119.8° | 149.7° |
| C11 | N12 | C13 | S14 | 179.8° | 180.0° |
| N12 | C11 | N02 | C01 | 0.2° | 0.2° |
| N12 | C13 | S14 | C15 | 50.1° | 180.0° |
| C13 | S14 | C15 | C16 | 71.6° | 180.0° |
| C13 | S14 | C15 | H7 | 48.9° | 60.0° |
| C13 | S14 | C15 | H8 | 167.9° | 60.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.1° |
| N02 | C01 | H2 | H3 | 119.9° | 120.0° |
| S14 | C15 | C16 | H7 | 120.5° | 120.0° |
| S14 | C15 | C16 | H8 | 120.5° | 120.0° |
| S14 | C15 | C16 | N17 | 113.2° | 180.0° |
| S14 | C15 | H7 | H8 | 118.5° | 119.9° |
| S14 | C15 | C16 | H9 | 7.7° | 60.0° |
| S14 | C15 | C16 | H10 | 125.8° | 60.0° |
| C15 | C16 | N17 | H9 | 121.0° | 120.0° |
| C15 | C16 | N17 | H10 | 121.0° | 120.0° |
| C15 | C16 | N17 | C20 | 33.2° | 170.0° |
| C15 | C16 | N17 | C18 | 155.8° | 66.0° |
| C16 | C15 | H7 | H8 | 118.5° | 120.1° |
| C15 | C16 | H9 | H10 | 116.9° | 120.0° |
| C16 | N17 | C20 | C18 | 120.7° | 124.0° |
| C16 | N17 | C20 | C21 | 146.0° | 75.7° |
| C16 | N17 | C18 | C19 | 66.3° | 164.0° |
| N17 | C16 | C15 | H7 | 126.3° | 60.1° |
| N17 | C16 | C15 | H8 | 7.2° | 60.0° |
| N17 | C16 | H9 | H10 | 116.9° | 120.0° |
| C16 | N17 | C18 | H12 | 53.9° | 44.0° |
| C16 | N17 | C18 | H13 | 173.6° | 76.1° |
| C16 | N17 | C20 | H17 | 93.4° | 164.3° |
| C16 | N17 | C20 | H18 | 25.4° | 44.3° |
| N17 | C20 | C21 | H17 | 120.6° | 120.0° |
| N17 | C20 | C21 | H18 | 120.6° | 120.0° |
| C20 | N17 | C18 | C19 | 168.4° | 72.1° |
| C20 | N17 | C16 | H9 | 154.2° | 70.0° |
| C20 | N17 | C16 | H10 | 87.8° | 50.0° |
| C20 | N17 | C18 | H12 | 71.4° | 168.0° |
| C20 | N17 | C18 | H13 | 48.3° | 47.9° |
| N17 | C20 | H17 | H18 | 118.2° | 120.0° |
| N17 | C20 | C21 | H19 | 180.0° | 65.5° |
| N17 | C20 | C21 | H20 | 60.0° | 54.5° |
| N17 | C20 | C21 | H21 | 60.0° | 174.5° |
| C21 | C20 | N17 | C18 | 93.4° | 160.3° |
| C21 | C20 | H17 | H18 | 118.1° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.1° |
| C20 | C21 | H19 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.0° |
| N17 | C18 | C19 | H12 | 120.2° | 120.0° |
| N17 | C18 | C19 | H13 | 120.2° | 120.0° |
| C18 | N17 | C16 | H9 | 83.2° | 54.0° |
| C18 | N17 | C16 | H10 | 34.9° | 173.9° |
| N17 | C18 | H12 | H13 | 119.5° | 120.0° |
| N17 | C18 | C19 | H14 | 180.0° | 59.1° |
| N17 | C18 | C19 | H15 | 60.0° | 60.8° |
| N17 | C18 | C19 | H16 | 60.0° | 179.2° |
| C18 | N17 | C20 | H17 | 27.2° | 40.3° |
| C18 | N17 | C20 | H18 | 146.0° | 79.7° |
| C19 | C18 | H12 | H13 | 119.5° | 120.0° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.4° | 0.1° |
| H7 | C15 | C16 | H9 | 112.7° | 180.0° |
| H7 | C15 | C16 | H10 | 5.3° | 60.0° |
| H8 | C15 | C16 | H9 | 128.2° | 59.9° |
| H8 | C15 | C16 | H10 | 113.7° | 180.0° |
| H12 | C18 | C19 | H14 | 59.8° | 179.1° |
| H12 | C18 | C19 | H15 | 179.8° | 59.2° |
| H12 | C18 | C19 | H16 | 60.2° | 60.9° |
| H13 | C18 | C19 | H14 | 59.9° | 60.8° |
| H13 | C18 | C19 | H15 | 60.2° | 179.2° |
| H13 | C18 | C19 | H16 | 179.8° | 59.2° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C20 | C21 | H19 | 59.4° | 174.5° |
| H17 | C20 | C21 | H20 | 179.4° | 65.5° |
| H17 | C20 | C21 | H21 | 60.6° | 54.5° |
| H18 | C20 | C21 | H19 | 59.4° | 54.5° |
| H18 | C20 | C21 | H20 | 60.6° | 174.6° |
| H18 | C20 | C21 | H21 | 179.4° | 65.5° |
| H19 | C21 | H20 | H21 | 120.0° | 119.9° |
