2IK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C22 | sing | 1.39Å | 1.34Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.35Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | N29 | sing | 1.47Å | 1.47Å | |
| C29 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | N12 | sing | 1.39Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.50Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| N29 | H291 | sing | 1.01Å | 1.00Å | |
| N29 | H292 | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C22 | C23 | 121.7° | 119.7° |
| N22 | C22 | N21 | 117.3° | 119.7° |
| C22 | N22 | H221 | 109.5° | 120.0° |
| C22 | N22 | H222 | 109.5° | 120.0° |
| C23 | C22 | N21 | 121.0° | 120.6° |
| C22 | C23 | C24 | 117.9° | 119.1° |
| C22 | C23 | H23 | 121.0° | 120.5° |
| C22 | N21 | C26 | 123.0° | 121.6° |
| C23 | C24 | C27 | 121.4° | 120.7° |
| C23 | C24 | C25 | 119.1° | 118.6° |
| C24 | C23 | H23 | 121.1° | 120.5° |
| C27 | C24 | C25 | 119.5° | 120.7° |
| C24 | C27 | H271 | 109.5° | 109.5° |
| C24 | C27 | H272 | 109.5° | 109.5° |
| C24 | C27 | H273 | 109.5° | 109.5° |
| C24 | C25 | C26 | 121.5° | 119.3° |
| C24 | C25 | H25 | 119.3° | 120.4° |
| C25 | C26 | N21 | 117.5° | 120.9° |
| C25 | C26 | C28 | 123.5° | 119.5° |
| C26 | C25 | H25 | 119.3° | 120.3° |
| N21 | C26 | C28 | 119.0° | 119.6° |
| C26 | C28 | C29 | 114.7° | 109.5° |
| C26 | C28 | H281 | 108.1° | 109.5° |
| C26 | C28 | H282 | 108.2° | 109.5° |
| C28 | C29 | N29 | 110.8° | 109.5° |
| C28 | C29 | C6 | 113.3° | 109.4° |
| C29 | C28 | H281 | 108.2° | 109.5° |
| C29 | C28 | H282 | 108.2° | 109.5° |
| C28 | C29 | H29 | 106.1° | 109.4° |
| N29 | C29 | C6 | 112.9° | 109.5° |
| N29 | C29 | H29 | 106.8° | 109.5° |
| C29 | N29 | H291 | 109.5° | 111.0° |
| C29 | N29 | H292 | 109.5° | 111.0° |
| C29 | C6 | C1 | 121.3° | 120.0° |
| C29 | C6 | C5 | 120.4° | 120.0° |
| C6 | C29 | H29 | 106.4° | 109.5° |
| C1 | C6 | C5 | 118.3° | 120.0° |
| C6 | C1 | C2 | 120.2° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C6 | C5 | C4 | 121.3° | 119.9° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | C19 | 119.9° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | C19 | 119.4° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C19 | C18 | 110.3° | 109.5° |
| C2 | C19 | H191 | 109.2° | 109.5° |
| C2 | C19 | H192 | 109.3° | 109.5° |
| C19 | C18 | C16 | 110.6° | 109.5° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| C18 | C19 | H192 | 109.3° | 109.4° |
| C19 | C18 | H181 | 109.2° | 109.4° |
| C19 | C18 | H182 | 109.2° | 109.5° |
| C18 | C16 | C15 | 118.4° | 119.6° |
| C18 | C16 | N11 | 121.4° | 119.6° |
| C16 | C18 | H181 | 109.2° | 109.5° |
| C16 | C18 | H182 | 109.2° | 109.5° |
| C15 | C16 | N11 | 120.2° | 120.8° |
| C16 | C15 | C14 | 118.9° | 119.4° |
| C16 | C15 | H15 | 120.5° | 120.3° |
| C16 | N11 | C12 | 122.3° | 121.6° |
| C15 | C14 | C13 | 120.4° | 118.5° |
| C15 | C14 | C17 | 119.1° | 120.8° |
| C14 | C15 | H15 | 120.5° | 120.3° |
| N11 | C12 | N12 | 121.0° | 119.7° |
| N11 | C12 | C13 | 118.9° | 120.6° |
| N12 | C12 | C13 | 120.1° | 119.7° |
| C12 | N12 | H121 | 109.5° | 120.0° |
| C12 | N12 | H122 | 109.5° | 120.0° |
| C12 | C13 | C14 | 119.3° | 119.1° |
| C12 | C13 | H13 | 120.3° | 120.4° |
| C13 | C14 | C17 | 120.5° | 120.7° |
| C14 | C13 | H13 | 120.4° | 120.5° |
| C14 | C17 | H171 | 109.5° | 109.4° |
| C14 | C17 | H172 | 109.5° | 109.5° |
| C14 | C17 | H173 | 109.5° | 109.5° |
| H221 | N22 | H222 | 109.5° | 119.9° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H291 | N29 | H292 | 109.5° | 111.0° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H121 | N12 | H122 | 109.5° | 120.0° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C22 | C23 | N21 | 179.2° | 179.9° |
| N22 | C22 | C23 | C24 | 179.8° | 180.0° |
| N22 | C22 | N21 | C26 | 179.7° | 180.0° |
| C22 | N22 | H221 | H222 | 120.0° | 180.0° |
| N22 | C22 | C23 | H23 | 0.2° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C27 | 179.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C23 | C22 | N21 | C26 | 0.4° | 0.0° |
| C23 | C22 | N22 | H221 | 179.3° | 0.1° |
| C23 | C22 | N22 | H222 | 59.2° | 180.0° |
| N21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | N21 | C26 | C25 | 0.1° | 0.0° |
| C22 | N21 | C26 | C28 | 179.2° | 180.0° |
| N21 | C22 | N22 | H221 | 0.0° | 180.0° |
| N21 | C22 | N22 | H222 | 120.0° | 0.0° |
| N21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C23 | C24 | C27 | C25 | 179.5° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C27 | H271 | 90.3° | 90.0° |
| C23 | C24 | C27 | H272 | 149.7° | 150.0° |
| C23 | C24 | C27 | H273 | 29.7° | 30.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C27 | C24 | C25 | C26 | 179.2° | 180.0° |
| C27 | C24 | C23 | H23 | 1.0° | 0.0° |
| C24 | C27 | H271 | H272 | 120.0° | 120.1° |
| C24 | C27 | H271 | H273 | 120.0° | 120.0° |
| C24 | C27 | H272 | H273 | 120.0° | 120.0° |
| C27 | C24 | C25 | H25 | 0.8° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | N21 | 0.1° | 0.0° |
| C24 | C25 | C26 | C28 | 179.2° | 180.0° |
| C25 | C24 | C23 | H23 | 179.5° | 180.0° |
| C25 | C24 | C27 | H271 | 90.2° | 90.0° |
| C25 | C24 | C27 | H272 | 29.8° | 30.0° |
| C25 | C24 | C27 | H273 | 149.7° | 150.0° |
| C25 | C26 | N21 | C28 | 179.1° | 180.0° |
| C25 | C26 | C28 | C29 | 36.5° | 125.0° |
| C25 | C26 | C28 | H281 | 84.3° | 5.0° |
| C25 | C26 | C28 | H282 | 157.3° | 115.0° |
| N21 | C26 | C28 | C29 | 144.5° | 55.0° |
| N21 | C26 | C25 | H25 | 179.9° | 180.0° |
| N21 | C26 | C28 | H281 | 94.8° | 175.0° |
| N21 | C26 | C28 | H282 | 23.7° | 65.0° |
| C26 | C28 | C29 | H281 | 120.8° | 120.0° |
| C26 | C28 | C29 | H282 | 120.8° | 120.0° |
| C26 | C28 | C29 | N29 | 51.5° | 65.0° |
| C26 | C28 | C29 | C6 | 179.5° | 175.0° |
| C28 | C26 | C25 | H25 | 0.8° | 0.0° |
| C26 | C28 | H281 | H282 | 117.6° | 120.0° |
| C26 | C28 | C29 | H29 | 64.1° | 55.0° |
| C28 | C29 | N29 | C6 | 128.3° | 120.0° |
| C28 | C29 | N29 | H29 | 115.1° | 120.0° |
| C28 | C29 | C6 | H29 | 116.2° | 120.0° |
| C28 | C29 | C6 | C1 | 134.9° | 100.0° |
| C28 | C29 | C6 | C5 | 46.8° | 80.6° |
| C29 | C28 | H281 | H282 | 117.6° | 120.0° |
| C28 | C29 | N29 | H291 | 180.0° | 60.0° |
| C28 | C29 | N29 | H292 | 60.0° | 64.0° |
| N29 | C29 | C6 | H29 | 116.9° | 120.1° |
| N29 | C29 | C6 | C1 | 7.9° | 140.0° |
| N29 | C29 | C6 | C5 | 173.8° | 39.4° |
| N29 | C29 | C28 | H281 | 172.2° | 55.0° |
| N29 | C29 | C28 | H282 | 69.3° | 175.0° |
| C29 | N29 | H291 | H292 | 120.0° | 123.9° |
| C29 | C6 | C1 | C5 | 178.4° | 179.4° |
| C29 | C6 | C1 | C2 | 179.6° | 180.0° |
| C29 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C29 | C28 | H281 | 59.7° | 65.0° |
| C6 | C29 | C28 | H282 | 58.8° | 55.0° |
| C6 | C29 | N29 | H291 | 51.7° | 60.0° |
| C6 | C29 | N29 | H292 | 68.3° | 176.0° |
| C29 | C6 | C1 | H1 | 0.4° | 0.3° |
| C29 | C6 | C5 | H5 | 0.0° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C1 | C6 | C5 | C4 | 1.7° | 0.6° |
| C6 | C1 | C2 | C3 | 1.3° | 0.4° |
| C6 | C1 | C2 | C19 | 178.5° | 179.7° |
| C1 | C6 | C29 | H29 | 109.0° | 19.9° |
| C1 | C6 | C5 | H5 | 178.3° | 179.7° |
| C5 | C6 | C1 | C2 | 2.0° | 0.6° |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.5° | 0.3° |
| C5 | C6 | C29 | H29 | 69.4° | 159.5° |
| C5 | C6 | C1 | H1 | 178.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | C19 | 179.8° | 179.9° |
| C1 | C2 | C19 | C18 | 142.5° | 90.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C19 | H191 | 97.4° | 149.9° |
| C1 | C2 | C19 | H192 | 22.3° | 29.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C19 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C3 | C2 | C19 | C18 | 37.8° | 90.1° |
| C3 | C2 | C1 | H1 | 178.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C19 | H191 | 82.4° | 30.0° |
| C3 | C2 | C19 | H192 | 157.9° | 150.0° |
| C2 | C19 | C18 | H191 | 120.1° | 120.0° |
| C2 | C19 | C18 | H192 | 120.1° | 119.9° |
| C2 | C19 | C18 | C16 | 144.4° | 180.0° |
| C19 | C2 | C1 | H1 | 1.5° | 0.1° |
| C19 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C19 | H191 | H192 | 119.6° | 120.0° |
| C2 | C19 | C18 | H181 | 24.2° | 60.1° |
| C2 | C19 | C18 | H182 | 95.4° | 60.0° |
| C19 | C18 | C16 | H181 | 120.2° | 119.9° |
| C19 | C18 | C16 | H182 | 120.2° | 120.0° |
| C19 | C18 | C16 | C15 | 149.9° | 125.0° |
| C19 | C18 | C16 | N11 | 30.0° | 54.9° |
| C18 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | C18 | H181 | H182 | 119.5° | 120.0° |
| C18 | C16 | C15 | N11 | 179.9° | 180.0° |
| C18 | C16 | C15 | C14 | 179.8° | 180.0° |
| C18 | C16 | N11 | C12 | 179.1° | 180.0° |
| C16 | C18 | C19 | H191 | 95.5° | 60.0° |
| C16 | C18 | C19 | H192 | 24.2° | 60.1° |
| C16 | C18 | H181 | H182 | 119.5° | 120.0° |
| C18 | C16 | C15 | H15 | 0.3° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C16 | N11 | C12 | 0.8° | 0.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | C17 | 179.9° | 180.0° |
| C15 | C16 | C18 | H181 | 89.9° | 115.0° |
| C15 | C16 | C18 | H182 | 29.7° | 5.0° |
| N11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | N11 | C12 | N12 | 179.8° | 180.0° |
| C16 | N11 | C12 | C13 | 0.9° | 0.0° |
| N11 | C16 | C18 | H181 | 90.2° | 65.0° |
| N11 | C16 | C18 | H182 | 150.2° | 175.0° |
| N11 | C16 | C15 | H15 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | C17 | 179.8° | 179.9° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C15 | C14 | C17 | H171 | 89.9° | 90.1° |
| C15 | C14 | C17 | H172 | 150.1° | 29.9° |
| C15 | C14 | C17 | H173 | 30.1° | 150.0° |
| N11 | C12 | N12 | C13 | 179.3° | 180.0° |
| N11 | C12 | C13 | C14 | 0.4° | 0.0° |
| N11 | C12 | N12 | H121 | 0.0° | 0.0° |
| N11 | C12 | N12 | H122 | 120.0° | 180.0° |
| N11 | C12 | C13 | H13 | 179.6° | 180.0° |
| N12 | C12 | C13 | C14 | 179.7° | 180.0° |
| C12 | N12 | H121 | H122 | 120.0° | 180.0° |
| N12 | C12 | C13 | H13 | 0.3° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 180.0° | 179.9° |
| C13 | C12 | N12 | H121 | 179.3° | 180.0° |
| C13 | C12 | N12 | H122 | 59.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 179.9° |
| C13 | C14 | C17 | H171 | 89.9° | 90.0° |
| C13 | C14 | C17 | H172 | 30.1° | 150.0° |
| C13 | C14 | C17 | H173 | 150.1° | 30.0° |
| C17 | C14 | C15 | H15 | 0.1° | 0.0° |
| C17 | C14 | C13 | H13 | 0.0° | 0.0° |
| C14 | C17 | H171 | H172 | 120.0° | 120.0° |
| C14 | C17 | H171 | H173 | 120.0° | 120.1° |
| C14 | C17 | H172 | H173 | 120.0° | 120.1° |
| H271 | C27 | H272 | H273 | 120.0° | 119.9° |
| H281 | C28 | C29 | H29 | 56.7° | 175.0° |
| H282 | C28 | C29 | H29 | 175.1° | 65.0° |
| H29 | C29 | N29 | H291 | 64.9° | 179.9° |
| H29 | C29 | N29 | H292 | 175.1° | 56.0° |
| H5 | C5 | C4 | H4 | 0.5° | 0.0° |
| H4 | C4 | C3 | H3 | 0.4° | 0.0° |
| H191 | C19 | C18 | H181 | 144.3° | 60.0° |
| H191 | C19 | C18 | H182 | 24.7° | 180.0° |
| H192 | C19 | C18 | H181 | 95.9° | 180.0° |
| H192 | C19 | C18 | H182 | 144.5° | 60.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
