AWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C10 | doub | 1.38Å | 1.45Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | C23 | sing | 1.48Å | 1.48Å | |
| C10 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.55Å | |
| C12 | N18 | sing | 1.40Å | 1.43Å | |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.39Å | |
| C15 | F17 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.35Å | 1.40Å | Aromatic |
| C23 | S27 | sing | 1.76Å | 1.73Å | Aromatic |
| C24 | C30 | sing | 1.51Å | 1.49Å | |
| C24 | N25 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.39Å | Aromatic |
| C2 | N8 | sing | 1.39Å | 1.41Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C26 | N25 | doub | 1.29Å | 1.32Å | Aromatic |
| C26 | S27 | sing | 1.71Å | 1.71Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.54Å | |
| C31 | C28 | sing | 1.53Å | 1.53Å | |
| C32 | C28 | sing | 1.53Å | 1.54Å | |
| C9 | O7 | sing | 1.43Å | 1.47Å | |
| C28 | O29 | sing | 1.43Å | 1.44Å | |
| N19 | N18 | sing | 1.29Å | 1.37Å | Aromatic |
| N22 | N18 | sing | 1.29Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| N8 | H81N | sing | 0.97Å | 1.00Å | |
| N8 | H82N | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.1° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C13 | C12 | C10 | 119.8° | 119.9° |
| C13 | C12 | N18 | 115.6° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.1° |
| C14 | C15 | F17 | 119.5° | 120.0° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C5 | C6 | C1 | 123.5° | 118.3° |
| C6 | C5 | C4 | 115.3° | 119.1° |
| C6 | C5 | C23 | 119.9° | 120.5° |
| C5 | C6 | H6 | 118.2° | 120.9° |
| C6 | C1 | C2 | 116.8° | 119.2° |
| C6 | C1 | O7 | 126.2° | 120.4° |
| C1 | C6 | H6 | 118.2° | 120.8° |
| C10 | C16 | C15 | 121.3° | 120.1° |
| C16 | C10 | C12 | 117.3° | 119.9° |
| C16 | C10 | C9 | 117.1° | 120.0° |
| C10 | C16 | H16 | 119.3° | 120.0° |
| C16 | C15 | F17 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C21 | C20 | N19 | 109.6° | 105.8° |
| C20 | C21 | N22 | 110.1° | 105.9° |
| C21 | C20 | H20 | 125.2° | 127.1° |
| C20 | C21 | H21 | 124.9° | 127.0° |
| C20 | N19 | N18 | 102.6° | 108.8° |
| N19 | C20 | H20 | 125.2° | 127.0° |
| C21 | N22 | N18 | 102.5° | 108.7° |
| N22 | C21 | H21 | 124.9° | 127.0° |
| C5 | C4 | N3 | 123.7° | 120.8° |
| C4 | C5 | C23 | 124.8° | 120.5° |
| C5 | C4 | H4 | 118.1° | 119.6° |
| C4 | N3 | C2 | 119.2° | 121.8° |
| N3 | C4 | H4 | 118.1° | 119.6° |
| C5 | C23 | C24 | 133.7° | 126.1° |
| C5 | C23 | S27 | 118.3° | 126.1° |
| C12 | C10 | C9 | 125.6° | 120.0° |
| C10 | C12 | N18 | 124.6° | 120.0° |
| C10 | C9 | C11 | 111.7° | 109.5° |
| C10 | C9 | O7 | 112.3° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.4° |
| C12 | N18 | N19 | 121.4° | 124.6° |
| C12 | N18 | N22 | 123.4° | 124.6° |
| C2 | C1 | O7 | 117.0° | 120.4° |
| C1 | C2 | N3 | 121.5° | 120.8° |
| C1 | C2 | N8 | 119.8° | 119.6° |
| C1 | O7 | C9 | 122.3° | 117.0° |
| C24 | C23 | S27 | 108.1° | 107.8° |
| C23 | C24 | C30 | 129.0° | 122.9° |
| C23 | C24 | N25 | 114.9° | 114.2° |
| C23 | S27 | C26 | 91.2° | 90.3° |
| C30 | C24 | N25 | 116.1° | 122.9° |
| C24 | C30 | H301 | 109.5° | 109.5° |
| C24 | C30 | H302 | 109.5° | 109.4° |
| C24 | C30 | H303 | 109.5° | 109.4° |
| C24 | N25 | C26 | 111.4° | 117.3° |
| N3 | C2 | N8 | 118.7° | 119.6° |
| C2 | N8 | H81N | 109.5° | 120.0° |
| C2 | N8 | H82N | 109.4° | 120.0° |
| C28 | C26 | N25 | 123.5° | 124.8° |
| C28 | C26 | S27 | 122.0° | 124.8° |
| C26 | C28 | C31 | 111.3° | 109.5° |
| C26 | C28 | C32 | 109.2° | 109.5° |
| C26 | C28 | O29 | 109.9° | 109.5° |
| N25 | C26 | S27 | 114.5° | 110.4° |
| C11 | C9 | O7 | 105.9° | 109.5° |
| C11 | C9 | H9 | 108.7° | 109.5° |
| C9 | C11 | H111 | 109.5° | 109.4° |
| C9 | C11 | H112 | 109.5° | 109.5° |
| C9 | C11 | H113 | 109.5° | 109.5° |
| C31 | C28 | C32 | 110.6° | 109.5° |
| C31 | C28 | O29 | 108.1° | 109.5° |
| C28 | C31 | H311 | 109.5° | 109.5° |
| C28 | C31 | H312 | 109.5° | 109.5° |
| C28 | C31 | H313 | 109.5° | 109.4° |
| C32 | C28 | O29 | 107.6° | 109.5° |
| C28 | C32 | H321 | 109.5° | 109.5° |
| C28 | C32 | H322 | 109.5° | 109.5° |
| C28 | C32 | H323 | 109.4° | 109.5° |
| O7 | C9 | H9 | 109.6° | 109.5° |
| C28 | O29 | H29 | 109.5° | 114.0° |
| N19 | N18 | N22 | 115.2° | 110.8° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.4° |
| H81N | N8 | H82N | 109.5° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| H321 | C32 | H322 | 109.4° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C10 | 0.1° | 0.1° |
| C14 | C13 | C12 | N18 | 179.9° | 180.0° |
| C13 | C14 | C15 | F17 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C10 | C16 | 0.1° | 0.1° |
| C13 | C12 | C10 | N18 | 179.9° | 179.9° |
| C13 | C12 | C10 | C9 | 179.5° | 180.0° |
| C13 | C12 | N18 | N19 | 55.3° | 130.7° |
| C13 | C12 | N18 | N22 | 124.5° | 49.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C14 | C15 | C16 | C10 | 0.1° | 0.1° |
| C14 | C15 | C16 | F17 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | C23 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | O7 | 179.7° | 180.0° |
| C6 | C5 | C23 | C24 | 147.4° | 132.1° |
| C6 | C5 | C23 | S27 | 32.2° | 48.2° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C23 | 179.9° | 180.0° |
| C6 | C1 | C2 | O7 | 179.8° | 180.0° |
| C6 | C1 | C2 | N3 | 0.0° | 0.0° |
| C6 | C1 | C2 | N8 | 179.9° | 179.9° |
| C6 | C1 | O7 | C9 | 0.0° | 3.5° |
| C10 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C10 | C12 | C9 | 179.4° | 179.8° |
| C16 | C10 | C12 | N18 | 179.9° | 180.0° |
| C10 | C16 | C15 | F17 | 179.9° | 180.0° |
| C16 | C10 | C9 | C11 | 73.1° | 96.0° |
| C16 | C10 | C9 | O7 | 45.6° | 24.0° |
| C16 | C10 | C9 | H9 | 167.0° | 144.0° |
| C15 | C16 | C10 | C12 | 0.1° | 0.1° |
| C15 | C16 | C10 | C9 | 179.5° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C21 | C20 | N19 | H20 | 180.0° | 179.7° |
| C20 | C21 | N22 | H21 | 180.0° | 180.0° |
| C21 | C20 | N19 | N18 | 0.1° | 0.0° |
| C20 | C21 | N22 | N18 | 0.0° | 0.0° |
| N19 | C20 | C21 | N22 | 0.0° | 0.0° |
| C20 | N19 | N18 | C12 | 179.9° | 180.0° |
| C20 | N19 | N18 | N22 | 0.1° | 0.0° |
| N19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C21 | N22 | N18 | C12 | 179.9° | 180.0° |
| C21 | N22 | N18 | N19 | 0.0° | 0.0° |
| N22 | C21 | C20 | H20 | 180.0° | 179.7° |
| C5 | C4 | N3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C23 | C24 | 32.7° | 47.9° |
| C4 | C5 | C23 | S27 | 147.6° | 131.7° |
| C5 | C4 | N3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| N3 | C4 | C5 | C23 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 0.2° | 0.1° |
| C4 | N3 | C2 | N8 | 179.7° | 180.0° |
| C5 | C23 | C24 | S27 | 179.7° | 179.7° |
| C5 | C23 | C24 | C30 | 0.4° | 0.1° |
| C5 | C23 | C24 | N25 | 179.6° | 180.0° |
| C5 | C23 | S27 | C26 | 179.6° | 179.9° |
| C23 | C5 | C6 | H6 | 0.1° | 0.3° |
| C23 | C5 | C4 | H4 | 0.0° | 0.0° |
| C12 | C10 | C9 | C11 | 107.5° | 83.8° |
| C12 | C10 | C9 | O7 | 133.8° | 156.1° |
| C10 | C12 | N18 | N19 | 124.6° | 49.2° |
| C10 | C12 | N18 | N22 | 55.6° | 130.9° |
| C10 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C10 | C16 | H16 | 179.9° | 180.0° |
| C12 | C10 | C9 | H9 | 12.4° | 36.2° |
| C9 | C10 | C12 | N18 | 0.5° | 0.1° |
| C10 | C9 | O7 | C1 | 74.8° | 156.9° |
| C10 | C9 | C11 | O7 | 122.5° | 120.0° |
| C10 | C9 | C11 | H9 | 119.8° | 120.0° |
| C10 | C9 | O7 | H9 | 120.8° | 119.9° |
| C9 | C10 | C16 | H16 | 0.5° | 0.1° |
| C10 | C9 | C11 | H111 | 180.0° | 60.0° |
| C10 | C9 | C11 | H112 | 60.0° | 180.0° |
| C10 | C9 | C11 | H113 | 60.0° | 60.0° |
| C12 | N18 | N19 | N22 | 179.8° | 179.9° |
| N18 | C12 | C13 | H13 | 0.1° | 0.2° |
| C1 | C2 | N3 | N8 | 179.9° | 179.9° |
| C2 | C1 | O7 | C9 | 179.7° | 176.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.8° |
| C1 | C2 | N8 | H81N | 179.9° | 0.0° |
| C1 | C2 | N8 | H82N | 60.1° | 180.0° |
| O7 | C1 | C2 | N3 | 179.8° | 180.0° |
| O7 | C1 | C2 | N8 | 0.1° | 0.1° |
| C1 | O7 | C9 | C11 | 163.1° | 83.1° |
| O7 | C1 | C6 | H6 | 0.3° | 0.2° |
| C1 | O7 | C9 | H9 | 46.0° | 37.0° |
| F17 | C15 | C14 | H14 | 0.1° | 0.0° |
| F17 | C15 | C16 | H16 | 0.1° | 0.1° |
| C23 | C24 | C30 | N25 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 0.1° | 0.0° |
| C24 | C23 | S27 | C26 | 0.1° | 0.4° |
| C23 | C24 | C30 | H301 | 180.0° | 94.6° |
| C23 | C24 | C30 | H302 | 60.0° | 145.4° |
| C23 | C24 | C30 | H303 | 60.0° | 25.5° |
| S27 | C23 | C24 | C30 | 179.9° | 179.7° |
| S27 | C23 | C24 | N25 | 0.1° | 0.3° |
| C23 | S27 | C26 | C28 | 179.3° | 179.9° |
| C23 | S27 | C26 | N25 | 0.2° | 0.4° |
| C30 | C24 | N25 | C26 | 179.9° | 180.0° |
| C24 | C30 | H301 | H302 | 120.0° | 120.0° |
| C24 | C30 | H301 | H303 | 120.0° | 120.0° |
| C24 | C30 | H302 | H303 | 120.0° | 119.9° |
| C24 | N25 | C26 | C28 | 179.3° | 180.0° |
| C24 | N25 | C26 | S27 | 0.2° | 0.3° |
| N25 | C24 | C30 | H301 | 0.0° | 85.4° |
| N25 | C24 | C30 | H302 | 120.0° | 34.7° |
| N25 | C24 | C30 | H303 | 120.0° | 154.6° |
| C2 | N3 | C4 | H4 | 179.8° | 179.9° |
| N3 | C2 | N8 | H81N | 0.0° | 179.9° |
| N3 | C2 | N8 | H82N | 120.0° | 0.1° |
| C2 | N8 | H81N | H82N | 120.0° | 180.0° |
| C28 | C26 | N25 | S27 | 179.5° | 179.7° |
| C26 | C28 | C31 | C32 | 121.6° | 120.0° |
| C26 | C28 | C31 | O29 | 120.8° | 120.0° |
| C26 | C28 | C32 | O29 | 119.2° | 120.0° |
| C26 | C28 | C31 | H311 | 180.0° | 60.0° |
| C26 | C28 | C31 | H312 | 60.0° | 180.0° |
| C26 | C28 | C31 | H313 | 60.0° | 60.0° |
| C26 | C28 | C32 | H321 | 180.0° | 60.0° |
| C26 | C28 | C32 | H322 | 60.0° | 180.0° |
| C26 | C28 | C32 | H323 | 60.0° | 60.0° |
| C26 | C28 | O29 | H29 | 180.0° | 180.0° |
| N25 | C26 | C28 | C31 | 60.0° | 60.0° |
| N25 | C26 | C28 | C32 | 62.4° | 60.0° |
| N25 | C26 | C28 | O29 | 179.8° | 180.0° |
| S27 | C26 | C28 | C31 | 120.6° | 120.3° |
| S27 | C26 | C28 | C32 | 117.0° | 119.7° |
| S27 | C26 | C28 | O29 | 0.8° | 0.3° |
| C11 | C9 | O7 | H9 | 117.1° | 120.0° |
| C9 | C11 | H111 | H112 | 120.0° | 120.1° |
| C9 | C11 | H111 | H113 | 120.0° | 120.0° |
| C9 | C11 | H112 | H113 | 120.0° | 120.0° |
| C31 | C28 | C32 | O29 | 117.9° | 120.0° |
| C28 | C31 | H311 | H312 | 120.0° | 120.0° |
| C28 | C31 | H311 | H313 | 120.0° | 120.0° |
| C28 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | C28 | C32 | H321 | 57.2° | 180.0° |
| C31 | C28 | C32 | H322 | 177.1° | 60.0° |
| C31 | C28 | C32 | H323 | 62.9° | 60.0° |
| C31 | C28 | O29 | H29 | 58.3° | 60.0° |
| C32 | C28 | C31 | H311 | 58.4° | 60.0° |
| C32 | C28 | C31 | H312 | 61.6° | 60.0° |
| C32 | C28 | C31 | H313 | 178.4° | 180.0° |
| C28 | C32 | H321 | H322 | 120.0° | 120.0° |
| C28 | C32 | H321 | H323 | 120.0° | 120.0° |
| C28 | C32 | H322 | H323 | 120.0° | 120.0° |
| C32 | C28 | O29 | H29 | 61.2° | 60.0° |
| O7 | C9 | C11 | H111 | 57.5° | 60.1° |
| O7 | C9 | C11 | H112 | 177.5° | 60.0° |
| O7 | C9 | C11 | H113 | 62.5° | 180.0° |
| O29 | C28 | C31 | H311 | 59.2° | 180.0° |
| O29 | C28 | C31 | H312 | 179.2° | 60.0° |
| O29 | C28 | C31 | H313 | 60.8° | 60.0° |
| O29 | C28 | C32 | H321 | 60.8° | 60.0° |
| O29 | C28 | C32 | H322 | 59.2° | 60.0° |
| O29 | C28 | C32 | H323 | 179.2° | 180.0° |
| N18 | N19 | C20 | H20 | 180.0° | 179.8° |
| N18 | N22 | C21 | H21 | 180.0° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.3° |
| H20 | C20 | C21 | H21 | 0.0° | 0.3° |
| H9 | C9 | C11 | H111 | 60.2° | 179.9° |
| H9 | C9 | C11 | H112 | 59.8° | 60.0° |
| H9 | C9 | C11 | H113 | 179.8° | 60.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.1° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
