IV7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.30Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.50Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.35Å | 1.42Å | Aromatic |
| C15 | C10 | doub | 1.31Å | 1.44Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.31Å | 1.38Å | Aromatic |
| C5 | C23 | sing | 1.45Å | 1.50Å | |
| C23 | C22 | doub | 1.43Å | 1.44Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C10 | sing | 1.43Å | 1.46Å | Aromatic |
| C11 | C17 | sing | 1.37Å | 1.49Å | |
| C10 | C9 | sing | 1.45Å | 1.55Å | |
| C1 | C2 | sing | 1.30Å | 1.42Å | Aromatic |
| C1 | O7 | sing | 1.38Å | 1.39Å | |
| C14 | F16 | sing | 1.41Å | 1.34Å | |
| C22 | C29 | sing | 1.46Å | 1.54Å | |
| C22 | N26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C28 | sing | 1.54Å | 1.49Å | |
| C24 | N25 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N8 | sing | 1.40Å | 1.41Å | |
| C17 | N20 | sing | 1.37Å | 1.45Å | |
| C17 | O19 | doub | 1.26Å | 1.24Å | |
| C29 | N20 | sing | 1.49Å | 1.52Å | |
| C9 | C18 | sing | 1.53Å | 1.54Å | |
| C9 | O7 | sing | 1.45Å | 1.46Å | |
| C27 | N26 | sing | 1.45Å | 1.45Å | |
| C21 | N20 | sing | 1.43Å | 1.48Å | |
| N25 | N26 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.02Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.18Å | 1.08Å | |
| C15 | H15 | sing | 1.10Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C9 | H9 | sing | 1.13Å | 1.10Å | |
| C29 | H291 | sing | 1.03Å | 1.10Å | |
| C29 | H292 | sing | 1.04Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| N8 | H81N | sing | 0.97Å | 1.00Å | |
| N8 | H82N | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.1° | 121.7° |
| C12 | C13 | C14 | 119.8° | 121.1° |
| C13 | C12 | H12 | 120.0° | 120.2° |
| C12 | C13 | H13 | 120.1° | 123.0° |
| C12 | C11 | C10 | 120.9° | 115.1° |
| C12 | C11 | C17 | 116.4° | 115.0° |
| C11 | C12 | H12 | 119.9° | 117.2° |
| C13 | C14 | C15 | 121.4° | 116.6° |
| C13 | C14 | F16 | 119.3° | 122.6° |
| C14 | C13 | H13 | 120.1° | 115.1° |
| C5 | C6 | C1 | 124.9° | 123.4° |
| C6 | C5 | C4 | 113.9° | 113.3° |
| C6 | C5 | C23 | 121.7° | 124.0° |
| C5 | C6 | H6 | 117.5° | 116.5° |
| C6 | C1 | C2 | 116.4° | 120.4° |
| C6 | C1 | O7 | 125.4° | 114.5° |
| C1 | C6 | H6 | 117.6° | 120.0° |
| C10 | C15 | C14 | 120.8° | 125.9° |
| C15 | C10 | C11 | 117.1° | 118.6° |
| C15 | C10 | C9 | 119.2° | 124.2° |
| C10 | C15 | H15 | 119.6° | 118.5° |
| C15 | C14 | F16 | 119.3° | 120.2° |
| C14 | C15 | H15 | 119.6° | 115.5° |
| C5 | C4 | N3 | 124.3° | 122.2° |
| C4 | C5 | C23 | 124.4° | 122.6° |
| C5 | C4 | H4 | 117.8° | 119.9° |
| C4 | N3 | C2 | 119.4° | 121.3° |
| N3 | C4 | H4 | 117.9° | 117.9° |
| C5 | C23 | C22 | 126.2° | 121.5° |
| C5 | C23 | C24 | 130.3° | 129.1° |
| C22 | C23 | C24 | 103.5° | 108.5° |
| C23 | C22 | C29 | 133.8° | 129.0° |
| C23 | C22 | N26 | 104.6° | 101.3° |
| C23 | C24 | C28 | 130.6° | 127.6° |
| C23 | C24 | N25 | 112.2° | 111.1° |
| C10 | C11 | C17 | 122.7° | 129.8° |
| C11 | C10 | C9 | 123.7° | 117.1° |
| C11 | C17 | N20 | 121.8° | 140.7° |
| C11 | C17 | O19 | 113.5° | 111.7° |
| C10 | C9 | C18 | 111.5° | 107.6° |
| C10 | C9 | O7 | 112.9° | 113.8° |
| C10 | C9 | H9 | 108.4° | 112.3° |
| C2 | C1 | O7 | 118.1° | 124.9° |
| C1 | C2 | N3 | 121.1° | 118.8° |
| C1 | C2 | N8 | 120.1° | 121.9° |
| C1 | O7 | C9 | 121.5° | 114.4° |
| C29 | C22 | N26 | 121.6° | 128.8° |
| C22 | C29 | N20 | 116.2° | 111.0° |
| C22 | C29 | H291 | 107.8° | 109.2° |
| C22 | C29 | H292 | 107.8° | 109.2° |
| C22 | N26 | C27 | 128.5° | 121.1° |
| C22 | N26 | N25 | 114.3° | 114.7° |
| C28 | C24 | N25 | 117.2° | 121.1° |
| C24 | C28 | H281 | 109.5° | 109.5° |
| C24 | C28 | H282 | 109.5° | 109.5° |
| C24 | C28 | H283 | 109.5° | 109.5° |
| C24 | N25 | N26 | 105.3° | 104.1° |
| N3 | C2 | N8 | 118.8° | 119.1° |
| C2 | N8 | H81N | 109.5° | 120.0° |
| C2 | N8 | H82N | 109.5° | 120.1° |
| N20 | C17 | O19 | 124.7° | 107.5° |
| C17 | N20 | C29 | 126.8° | 110.8° |
| C17 | N20 | C21 | 115.7° | 125.3° |
| C29 | N20 | C21 | 117.6° | 123.9° |
| N20 | C29 | H291 | 107.8° | 106.2° |
| N20 | C29 | H292 | 107.8° | 112.6° |
| C18 | C9 | O7 | 105.8° | 108.5° |
| C18 | C9 | H9 | 108.6° | 105.3° |
| C9 | C18 | H181 | 109.5° | 109.5° |
| C9 | C18 | H182 | 109.4° | 109.4° |
| C9 | C18 | H183 | 109.5° | 109.4° |
| O7 | C9 | H9 | 109.5° | 108.8° |
| C27 | N26 | N25 | 117.2° | 124.1° |
| N26 | C27 | H271 | 109.5° | 109.5° |
| N26 | C27 | H272 | 109.5° | 109.5° |
| N26 | C27 | H273 | 109.4° | 109.5° |
| N20 | C21 | H211 | 109.5° | 109.5° |
| N20 | C21 | H212 | 109.5° | 109.4° |
| N20 | C21 | H213 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 108.6° |
| H281 | C28 | H282 | 109.4° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| H81N | N8 | H82N | 109.4° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 180.0° | 169.0° |
| C12 | C13 | C14 | H13 | 180.0° | 169.6° |
| C12 | C13 | C14 | C15 | 0.0° | 9.8° |
| C13 | C12 | C11 | C10 | 0.3° | 6.7° |
| C13 | C12 | C11 | C17 | 180.0° | 170.4° |
| C12 | C13 | C14 | F16 | 179.8° | 178.9° |
| C11 | C12 | C13 | C14 | 0.2° | 9.6° |
| C12 | C11 | C10 | C15 | 0.3° | 4.4° |
| C12 | C11 | C10 | C17 | 179.7° | 176.5° |
| C12 | C11 | C10 | C9 | 179.9° | 174.7° |
| C12 | C11 | C17 | N20 | 71.3° | 137.7° |
| C12 | C11 | C17 | O19 | 108.7° | 41.5° |
| C11 | C12 | C13 | H13 | 179.9° | 178.4° |
| C13 | C14 | C15 | C10 | 0.0° | 8.1° |
| C13 | C14 | C15 | F16 | 179.8° | 171.5° |
| C14 | C13 | C12 | H12 | 179.9° | 178.3° |
| C13 | C14 | C15 | H15 | 180.0° | 175.4° |
| C5 | C6 | C1 | H6 | 180.0° | 177.2° |
| C6 | C5 | C4 | C23 | 179.5° | 175.7° |
| C6 | C5 | C4 | N3 | 0.1° | 7.3° |
| C6 | C5 | C23 | C22 | 27.4° | 6.8° |
| C6 | C5 | C23 | C24 | 152.5° | 161.4° |
| C5 | C6 | C1 | C2 | 0.2° | 3.2° |
| C5 | C6 | C1 | O7 | 179.5° | 171.0° |
| C6 | C5 | C4 | H4 | 179.9° | 174.0° |
| C1 | C6 | C5 | C4 | 0.1° | 8.3° |
| C1 | C6 | C5 | C23 | 179.4° | 176.0° |
| C6 | C1 | C2 | O7 | 179.7° | 173.6° |
| C6 | C1 | C2 | N3 | 0.1° | 3.6° |
| C6 | C1 | C2 | N8 | 179.9° | 179.2° |
| C6 | C1 | O7 | C9 | 0.3° | 45.4° |
| C10 | C15 | C14 | H15 | 180.0° | 176.6° |
| C15 | C10 | C11 | C9 | 179.6° | 179.1° |
| C15 | C10 | C11 | C17 | 180.0° | 172.1° |
| C10 | C15 | C14 | F16 | 179.8° | 179.6° |
| C15 | C10 | C9 | C18 | 63.6° | 40.6° |
| C15 | C10 | C9 | O7 | 55.4° | 79.8° |
| C15 | C10 | C9 | H9 | 176.9° | 156.0° |
| C14 | C15 | C10 | C11 | 0.1° | 5.7° |
| C14 | C15 | C10 | C9 | 179.8° | 173.4° |
| C15 | C14 | C13 | H13 | 180.0° | 179.4° |
| C5 | C4 | N3 | H4 | 180.0° | 178.7° |
| C4 | C5 | C23 | C22 | 152.0° | 168.4° |
| C4 | C5 | C23 | C24 | 28.0° | 23.3° |
| C5 | C4 | N3 | C2 | 0.2° | 1.3° |
| C4 | C5 | C6 | H6 | 179.9° | 174.4° |
| N3 | C4 | C5 | C23 | 179.6° | 177.0° |
| C4 | N3 | C2 | C1 | 0.1° | 4.5° |
| C4 | N3 | C2 | N8 | 179.7° | 179.7° |
| C5 | C23 | C22 | C24 | 180.0° | 170.4° |
| C5 | C23 | C22 | C29 | 0.0° | 15.6° |
| C5 | C23 | C22 | N26 | 179.9° | 174.8° |
| C5 | C23 | C24 | C28 | 0.0° | 2.7° |
| C5 | C23 | C24 | N25 | 179.9° | 172.7° |
| C23 | C5 | C6 | H6 | 0.6° | 1.2° |
| C23 | C5 | C4 | H4 | 0.4° | 1.7° |
| C23 | C22 | C29 | N26 | 179.9° | 166.9° |
| C22 | C23 | C24 | C28 | 180.0° | 172.2° |
| C22 | C23 | C24 | N25 | 0.1° | 3.3° |
| C23 | C22 | C29 | N20 | 83.3° | 88.7° |
| C23 | C22 | N26 | C27 | 179.9° | 178.3° |
| C23 | C22 | N26 | N25 | 0.1° | 4.3° |
| C23 | C22 | C29 | H291 | 155.7° | 154.6° |
| C23 | C22 | C29 | H292 | 37.7° | 36.0° |
| C24 | C23 | C22 | C29 | 180.0° | 174.0° |
| C24 | C23 | C22 | N26 | 0.1° | 4.4° |
| C23 | C24 | C28 | N25 | 179.9° | 175.1° |
| C23 | C24 | N25 | N26 | 0.1° | 0.6° |
| C23 | C24 | C28 | H281 | 179.9° | 90.0° |
| C23 | C24 | C28 | H282 | 60.1° | 150.0° |
| C23 | C24 | C28 | H283 | 59.8° | 30.0° |
| C10 | C11 | C17 | N20 | 109.0° | 45.8° |
| C10 | C11 | C17 | O19 | 71.0° | 135.0° |
| C11 | C10 | C9 | C18 | 116.8° | 138.5° |
| C11 | C10 | C9 | O7 | 124.2° | 101.2° |
| C10 | C11 | C12 | H12 | 179.7° | 175.7° |
| C11 | C10 | C15 | H15 | 179.9° | 177.8° |
| C11 | C10 | C9 | H9 | 2.7° | 23.0° |
| C17 | C11 | C10 | C9 | 0.4° | 8.7° |
| C11 | C17 | N20 | O19 | 180.0° | 179.2° |
| C11 | C17 | N20 | C29 | 0.2° | 144.6° |
| C11 | C17 | N20 | C21 | 179.9° | 36.4° |
| C17 | C11 | C12 | H12 | 0.0° | 1.4° |
| C10 | C9 | O7 | C1 | 74.5° | 141.0° |
| C10 | C9 | C18 | O7 | 123.1° | 123.6° |
| C10 | C9 | C18 | H9 | 119.4° | 120.0° |
| C10 | C9 | O7 | H9 | 120.9° | 126.1° |
| C9 | C10 | C15 | H15 | 0.2° | 3.1° |
| C10 | C9 | C18 | H181 | 180.0° | 60.0° |
| C10 | C9 | C18 | H182 | 60.0° | 180.0° |
| C10 | C9 | C18 | H183 | 60.0° | 60.0° |
| C1 | C2 | N3 | N8 | 179.8° | 175.8° |
| C2 | C1 | O7 | C9 | 179.4° | 128.5° |
| C2 | C1 | C6 | H6 | 179.8° | 179.6° |
| C1 | C2 | N8 | H81N | 179.8° | 0.0° |
| C1 | C2 | N8 | H82N | 60.2° | 180.0° |
| O7 | C1 | C2 | N3 | 179.6° | 177.2° |
| O7 | C1 | C2 | N8 | 0.2° | 7.2° |
| C1 | O7 | C9 | C18 | 163.2° | 99.2° |
| O7 | C1 | C6 | H6 | 0.5° | 6.1° |
| C1 | O7 | C9 | H9 | 46.4° | 14.9° |
| F16 | C14 | C13 | H13 | 0.2° | 9.3° |
| F16 | C14 | C15 | H15 | 0.2° | 3.8° |
| C22 | C29 | N20 | C17 | 134.4° | 160.6° |
| C22 | C29 | N20 | H291 | 121.0° | 118.5° |
| C22 | C29 | N20 | H292 | 121.0° | 122.8° |
| C29 | C22 | N26 | C27 | 0.1° | 8.6° |
| C22 | C29 | N20 | C21 | 45.9° | 20.4° |
| C29 | C22 | N26 | N25 | 180.0° | 174.0° |
| C22 | C29 | H291 | H292 | 117.0° | 119.0° |
| C22 | N26 | N25 | C24 | 0.0° | 2.5° |
| N26 | C22 | C29 | N20 | 96.8° | 104.3° |
| C22 | N26 | C27 | N25 | 179.9° | 177.1° |
| N26 | C22 | C29 | H291 | 24.2° | 12.4° |
| N26 | C22 | C29 | H292 | 142.2° | 130.9° |
| C22 | N26 | C27 | H271 | 179.9° | 90.0° |
| C22 | N26 | C27 | H272 | 59.9° | 150.0° |
| C22 | N26 | C27 | H273 | 60.1° | 30.0° |
| C28 | C24 | N25 | N26 | 180.0° | 175.2° |
| C24 | C28 | H281 | H282 | 120.0° | 120.0° |
| C24 | C28 | H281 | H283 | 120.0° | 120.0° |
| C24 | C28 | H282 | H283 | 120.0° | 120.0° |
| C24 | N25 | N26 | C27 | 179.9° | 179.8° |
| N25 | C24 | C28 | H281 | 0.0° | 94.9° |
| N25 | C24 | C28 | H282 | 120.0° | 25.1° |
| N25 | C24 | C28 | H283 | 120.0° | 145.1° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| N3 | C2 | N8 | H81N | 0.0° | 175.6° |
| N3 | C2 | N8 | H82N | 120.0° | 4.3° |
| C2 | N8 | H81N | H82N | 120.0° | 180.0° |
| C17 | N20 | C29 | C21 | 179.7° | 179.0° |
| C17 | N20 | C29 | H291 | 104.7° | 80.9° |
| C17 | N20 | C29 | H292 | 13.4° | 37.8° |
| C17 | N20 | C21 | H211 | 180.0° | 0.0° |
| C17 | N20 | C21 | H212 | 60.0° | 120.0° |
| C17 | N20 | C21 | H213 | 60.0° | 120.0° |
| O19 | C17 | N20 | C29 | 179.8° | 36.2° |
| O19 | C17 | N20 | C21 | 0.1° | 142.8° |
| N20 | C29 | H291 | H292 | 116.9° | 121.3° |
| C29 | N20 | C21 | H211 | 0.2° | 178.9° |
| C29 | N20 | C21 | H212 | 119.8° | 61.1° |
| C29 | N20 | C21 | H213 | 120.3° | 58.9° |
| C18 | C9 | O7 | H9 | 116.9° | 114.1° |
| C9 | C18 | H181 | H182 | 120.0° | 120.0° |
| C9 | C18 | H181 | H183 | 120.0° | 119.9° |
| C9 | C18 | H182 | H183 | 120.0° | 119.9° |
| O7 | C9 | C18 | H181 | 56.9° | 63.6° |
| O7 | C9 | C18 | H182 | 176.9° | 56.4° |
| O7 | C9 | C18 | H183 | 63.1° | 176.4° |
| N26 | C27 | H271 | H272 | 120.0° | 120.0° |
| N26 | C27 | H271 | H273 | 120.0° | 120.0° |
| N26 | C27 | H272 | H273 | 120.0° | 120.0° |
| C21 | N20 | C29 | H291 | 75.1° | 98.2° |
| C21 | N20 | C29 | H292 | 166.9° | 143.2° |
| N20 | C21 | H211 | H212 | 120.0° | 120.0° |
| N20 | C21 | H211 | H213 | 120.0° | 120.0° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| N25 | N26 | C27 | H271 | 0.0° | 87.2° |
| N25 | N26 | C27 | H272 | 120.0° | 32.8° |
| N25 | N26 | C27 | H273 | 120.0° | 152.8° |
| H12 | C12 | C13 | H13 | 0.1° | 12.9° |
| H9 | C9 | C18 | H181 | 60.6° | 180.0° |
| H9 | C9 | C18 | H182 | 59.4° | 60.0° |
| H9 | C9 | C18 | H183 | 179.4° | 60.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H271 | C27 | H272 | H273 | 120.0° | 119.9° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
