I1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.56Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C7 | C10 | sing | 1.47Å | 1.43Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.46Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C3 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | N8 | doub | 1.33Å | 1.37Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | N15 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | N8 | sing | 1.33Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.45Å | |
| C14 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | N16 | sing | 1.39Å | 1.44Å | |
| C13 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | S23 | sing | 1.76Å | 1.74Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| S23 | N24 | sing | 1.66Å | 1.74Å | |
| S23 | O31 | doub | 1.42Å | 1.59Å | |
| S23 | O32 | doub | 1.42Å | 1.58Å | |
| N24 | C25 | sing | 1.46Å | 1.48Å | |
| N24 | H24 | sing | 0.97Å | 1.02Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C27 | N28 | sing | 1.47Å | 1.51Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| N28 | C29 | sing | 1.47Å | 1.49Å | |
| N28 | C30 | sing | 1.47Å | 1.50Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C29 | H293 | sing | 1.09Å | 1.12Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C30 | H303 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C22 | C21 | 120.3° | 119.9° |
| C17 | C22 | H22 | 119.9° | 120.0° |
| C22 | C17 | C18 | 119.2° | 119.8° |
| C22 | C17 | N16 | 117.8° | 120.1° |
| C21 | C22 | H22 | 119.9° | 120.1° |
| C22 | C21 | C20 | 119.1° | 120.1° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C2 | C1 | C6 | 123.1° | 120.2° |
| C2 | C1 | H1 | 118.4° | 119.9° |
| C1 | C2 | C3 | 116.6° | 119.2° |
| C1 | C2 | H2 | 121.7° | 120.4° |
| C6 | C1 | H1 | 118.4° | 120.0° |
| C1 | C6 | N5 | 121.4° | 120.8° |
| C1 | C6 | H6 | 119.3° | 119.6° |
| C3 | C2 | H2 | 121.7° | 120.4° |
| C2 | C3 | N4 | 114.9° | 119.1° |
| C2 | C3 | N8 | 124.2° | 132.4° |
| C10 | C7 | C9 | 126.7° | 126.7° |
| C10 | C7 | N4 | 127.2° | 126.7° |
| C7 | C10 | C11 | 121.0° | 120.5° |
| C7 | C10 | N15 | 120.4° | 120.6° |
| C9 | C7 | N4 | 106.1° | 106.6° |
| C7 | C9 | N8 | 113.1° | 108.3° |
| C7 | C9 | H9 | 123.4° | 125.8° |
| C7 | N4 | C3 | 101.6° | 107.1° |
| C7 | N4 | N5 | 134.8° | 132.8° |
| N5 | C6 | H6 | 119.3° | 119.5° |
| C6 | N5 | N4 | 120.6° | 120.6° |
| N4 | C3 | N8 | 120.8° | 108.5° |
| C3 | N4 | N5 | 123.0° | 120.1° |
| C3 | N8 | C9 | 98.2° | 109.6° |
| C10 | C11 | C13 | 117.0° | 118.4° |
| C10 | C11 | H11 | 121.5° | 120.8° |
| C11 | C10 | N15 | 118.7° | 118.9° |
| C13 | C11 | H11 | 121.5° | 120.8° |
| C11 | C13 | N13 | 121.5° | 119.3° |
| C11 | C13 | H13 | 119.3° | 120.3° |
| C10 | N15 | C14 | 119.8° | 120.6° |
| N8 | C9 | H9 | 123.4° | 125.9° |
| C18 | C17 | N16 | 123.0° | 120.1° |
| C17 | C18 | C19 | 120.8° | 119.9° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C17 | N16 | C14 | 135.3° | 120.0° |
| C17 | N16 | H16 | 112.4° | 120.0° |
| N15 | C14 | N13 | 124.7° | 121.7° |
| N15 | C14 | N16 | 114.8° | 119.2° |
| N13 | C14 | N16 | 120.5° | 119.1° |
| C14 | N13 | C13 | 118.4° | 121.1° |
| C14 | N16 | H16 | 112.4° | 120.0° |
| N13 | C13 | H13 | 119.3° | 120.4° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | C20 | 118.9° | 120.1° |
| C18 | C19 | H19 | 120.5° | 119.9° |
| C20 | C19 | H19 | 120.5° | 120.0° |
| C19 | C20 | C21 | 121.8° | 120.1° |
| C19 | C20 | S23 | 119.2° | 120.0° |
| C21 | C20 | S23 | 119.0° | 119.9° |
| C20 | C21 | H21 | 120.5° | 119.9° |
| C20 | S23 | N24 | 108.4° | 107.4° |
| C20 | S23 | O31 | 109.1° | 105.8° |
| C20 | S23 | O32 | 110.7° | 105.9° |
| N24 | S23 | O31 | 108.3° | 105.7° |
| N24 | S23 | O32 | 110.3° | 105.7° |
| S23 | N24 | C25 | 111.8° | 120.0° |
| S23 | N24 | H24 | 124.1° | 120.1° |
| O31 | S23 | O32 | 110.1° | 125.3° |
| C25 | N24 | H24 | 124.1° | 120.0° |
| N24 | C25 | C26 | 111.0° | 109.5° |
| N24 | C25 | H251 | 111.7° | 109.4° |
| N24 | C25 | H252 | 111.7° | 109.5° |
| C26 | C25 | H251 | 111.6° | 109.4° |
| C26 | C25 | H252 | 111.7° | 109.5° |
| C25 | C26 | C27 | 112.9° | 109.5° |
| C25 | C26 | H261 | 110.9° | 109.4° |
| C25 | C26 | H262 | 110.9° | 109.5° |
| H251 | C25 | H252 | 98.7° | 109.5° |
| C27 | C26 | H261 | 111.0° | 109.5° |
| C27 | C26 | H262 | 111.0° | 109.5° |
| C26 | C27 | N28 | 117.8° | 109.5° |
| C26 | C27 | H271 | 109.2° | 109.4° |
| C26 | C27 | H272 | 109.2° | 109.5° |
| H261 | C26 | H262 | 99.4° | 109.5° |
| N28 | C27 | H271 | 109.2° | 109.4° |
| N28 | C27 | H272 | 109.2° | 109.5° |
| C27 | N28 | C29 | 114.5° | 106.7° |
| C27 | N28 | C30 | 112.8° | 106.7° |
| H271 | C27 | H272 | 100.9° | 109.5° |
| C29 | N28 | C30 | 110.5° | 106.7° |
| N28 | C29 | H291 | 114.5° | 109.5° |
| N28 | C29 | H292 | 110.4° | 109.4° |
| N28 | C29 | H293 | 110.4° | 109.5° |
| N28 | C30 | H301 | 112.8° | 109.4° |
| N28 | C30 | H302 | 111.0° | 109.5° |
| N28 | C30 | H303 | 111.0° | 109.6° |
| H291 | C29 | H292 | 110.4° | 109.5° |
| H291 | C29 | H293 | 110.3° | 109.5° |
| H292 | C29 | H293 | 99.9° | 109.4° |
| H301 | C30 | H302 | 111.0° | 109.5° |
| H301 | C30 | H303 | 111.0° | 109.4° |
| H302 | C30 | H303 | 99.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C17 | C18 | N16 | 179.2° | 180.0° |
| C22 | C17 | N16 | C14 | 178.4° | 146.6° |
| C22 | C17 | C18 | C19 | 0.6° | 0.0° |
| C22 | C17 | C18 | H18 | 179.4° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.6° |
| C22 | C17 | N16 | H16 | 1.6° | 33.4° |
| C17 | C22 | C21 | H21 | 179.9° | 180.0° |
| C21 | C22 | C17 | C18 | 0.7° | 0.3° |
| C21 | C22 | C17 | N16 | 178.5° | 179.7° |
| C22 | C21 | C20 | C19 | 0.6° | 0.5° |
| C22 | C21 | C20 | H21 | 180.0° | 179.4° |
| C22 | C21 | C20 | S23 | 178.3° | 179.7° |
| H22 | C22 | C17 | C18 | 179.3° | 179.9° |
| H22 | C22 | C17 | N16 | 1.5° | 0.0° |
| H22 | C22 | C21 | C20 | 179.9° | 179.7° |
| H22 | C22 | C21 | H21 | 0.1° | 0.3° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | N5 | 1.0° | 0.0° |
| C2 | C1 | C6 | H6 | 179.0° | 180.0° |
| C1 | C2 | C3 | N4 | 1.6° | 0.3° |
| C1 | C2 | C3 | N8 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.0° |
| C6 | C1 | C2 | H2 | 178.2° | 179.9° |
| C1 | C6 | N5 | H6 | 180.0° | 179.9° |
| C1 | C6 | N5 | N4 | 3.2° | 0.4° |
| H1 | C1 | C2 | C3 | 178.3° | 180.0° |
| H1 | C1 | C2 | H2 | 1.8° | 0.1° |
| H1 | C1 | C6 | N5 | 179.0° | 180.0° |
| H1 | C1 | C6 | H6 | 1.0° | 0.1° |
| C2 | C3 | N4 | C7 | 177.9° | 179.8° |
| C2 | C3 | N4 | N8 | 177.6° | 179.7° |
| C2 | C3 | N4 | N5 | 5.8° | 0.7° |
| C2 | C3 | N8 | C9 | 179.6° | 179.9° |
| H2 | C2 | C3 | N4 | 178.4° | 179.7° |
| H2 | C2 | C3 | N8 | 1.0° | 0.1° |
| C10 | C7 | C9 | N4 | 177.3° | 179.6° |
| C10 | C7 | N4 | C3 | 179.1° | 179.9° |
| C10 | C7 | N4 | N5 | 8.4° | 0.9° |
| C7 | C10 | C11 | N15 | 180.0° | 179.7° |
| C7 | C10 | C11 | C13 | 180.0° | 180.0° |
| C7 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | C7 | C9 | N8 | 179.7° | 180.0° |
| C10 | C7 | C9 | H9 | 0.3° | 0.1° |
| C7 | C10 | N15 | C14 | 180.0° | 179.7° |
| C9 | C7 | N4 | C3 | 3.6° | 0.5° |
| C7 | C9 | N8 | C3 | 0.2° | 0.0° |
| C9 | C7 | N4 | N5 | 174.3° | 179.4° |
| C9 | C7 | C10 | C11 | 167.8° | 140.3° |
| C9 | C7 | C10 | N15 | 12.2° | 39.3° |
| C7 | C9 | N8 | H9 | 180.0° | 180.0° |
| C7 | N4 | N5 | C6 | 175.9° | 179.6° |
| C7 | N4 | C3 | N5 | 172.1° | 179.1° |
| C7 | N4 | C3 | N8 | 4.5° | 0.5° |
| N4 | C7 | C10 | C11 | 15.5° | 40.1° |
| N4 | C7 | C10 | N15 | 164.5° | 140.2° |
| N4 | C7 | C9 | N8 | 2.3° | 0.3° |
| N4 | C7 | C9 | H9 | 177.6° | 179.7° |
| C6 | N5 | N4 | C3 | 6.8° | 0.7° |
| H6 | C6 | N5 | N4 | 176.8° | 179.7° |
| N4 | C3 | N8 | C9 | 3.0° | 0.3° |
| N8 | C3 | N4 | N5 | 176.7° | 179.6° |
| C3 | N8 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C11 | C10 | N15 | C14 | 0.0° | 0.6° |
| C10 | C11 | C13 | N13 | 0.1° | 0.0° |
| C10 | C11 | C13 | H13 | 179.9° | 180.0° |
| C13 | C11 | C10 | N15 | 0.0° | 0.3° |
| C11 | C13 | N13 | C14 | 0.0° | 0.1° |
| C11 | C13 | N13 | H13 | 180.0° | 180.0° |
| H11 | C11 | C10 | N15 | 180.0° | 179.7° |
| H11 | C11 | C13 | N13 | 180.0° | 180.0° |
| H11 | C11 | C13 | H13 | 0.1° | 0.0° |
| C10 | N15 | C14 | N13 | 0.0° | 0.6° |
| C10 | N15 | C14 | N16 | 179.3° | 179.7° |
| C18 | C17 | N16 | C14 | 0.8° | 33.4° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C17 | N16 | H16 | 179.2° | 146.6° |
| C17 | N16 | C14 | N15 | 21.5° | 174.1° |
| C17 | N16 | C14 | N13 | 157.8° | 5.6° |
| C17 | N16 | C14 | H16 | 180.0° | 180.0° |
| N16 | C17 | C18 | C19 | 178.5° | 180.0° |
| N16 | C17 | C18 | H18 | 1.5° | 0.0° |
| N15 | C14 | N13 | N16 | 179.2° | 179.7° |
| N15 | C14 | N13 | C13 | 0.0° | 0.2° |
| N15 | C14 | N16 | H16 | 158.5° | 5.9° |
| C14 | N13 | C13 | H13 | 179.9° | 180.0° |
| N13 | C14 | N16 | H16 | 22.2° | 174.4° |
| N16 | C14 | N13 | C13 | 179.2° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.6° | 0.2° |
| C18 | C19 | C20 | S23 | 178.2° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | C21 | S23 | 178.9° | 179.7° |
| C19 | C20 | C21 | H21 | 179.4° | 179.9° |
| C19 | C20 | S23 | N24 | 31.9° | 90.0° |
| C19 | C20 | S23 | O31 | 85.8° | 22.6° |
| C19 | C20 | S23 | O32 | 152.9° | 157.4° |
| H19 | C19 | C20 | C21 | 179.4° | 179.7° |
| H19 | C19 | C20 | S23 | 1.8° | 0.0° |
| C21 | C20 | S23 | N24 | 149.2° | 90.3° |
| C21 | C20 | S23 | O31 | 93.1° | 157.1° |
| C21 | C20 | S23 | O32 | 28.2° | 22.3° |
| S23 | C20 | C21 | H21 | 1.7° | 0.3° |
| C20 | S23 | N24 | O31 | 118.2° | 112.6° |
| C20 | S23 | N24 | O32 | 121.3° | 112.7° |
| C20 | S23 | O31 | O32 | 121.6° | 123.2° |
| C20 | S23 | N24 | C25 | 76.7° | 60.0° |
| C20 | S23 | N24 | H24 | 103.4° | 119.9° |
| N24 | S23 | O31 | O32 | 120.6° | 123.0° |
| S23 | N24 | C25 | H24 | 180.0° | 179.9° |
| S23 | N24 | C25 | C26 | 153.9° | 180.0° |
| S23 | N24 | C25 | H251 | 28.7° | 60.1° |
| S23 | N24 | C25 | H252 | 80.8° | 59.9° |
| O31 | S23 | N24 | C25 | 165.1° | 172.6° |
| O31 | S23 | N24 | H24 | 14.9° | 7.3° |
| O32 | S23 | N24 | C25 | 44.6° | 52.7° |
| O32 | S23 | N24 | H24 | 135.4° | 127.4° |
| N24 | C25 | C26 | H251 | 125.3° | 120.0° |
| N24 | C25 | C26 | H252 | 125.3° | 120.1° |
| N24 | C25 | H251 | H252 | 117.6° | 120.0° |
| N24 | C25 | C26 | C27 | 60.5° | 180.0° |
| N24 | C25 | C26 | H261 | 174.3° | 60.0° |
| N24 | C25 | C26 | H262 | 64.8° | 59.9° |
| H24 | N24 | C25 | C26 | 26.0° | 0.1° |
| H24 | N24 | C25 | H251 | 151.3° | 120.0° |
| H24 | N24 | C25 | H252 | 99.2° | 120.0° |
| C26 | C25 | H251 | H252 | 117.6° | 120.0° |
| C25 | C26 | C27 | H261 | 125.2° | 119.9° |
| C25 | C26 | C27 | H262 | 125.3° | 120.0° |
| C25 | C26 | H261 | H262 | 116.8° | 119.9° |
| C25 | C26 | C27 | N28 | 165.9° | 180.0° |
| C25 | C26 | C27 | H271 | 68.8° | 60.1° |
| C25 | C26 | C27 | H272 | 40.6° | 59.9° |
| H251 | C25 | C26 | C27 | 64.8° | 60.0° |
| H251 | C25 | C26 | H261 | 60.5° | 180.0° |
| H251 | C25 | C26 | H262 | 169.9° | 60.0° |
| H252 | C25 | C26 | C27 | 174.3° | 60.0° |
| H252 | C25 | C26 | H261 | 49.0° | 60.0° |
| H252 | C25 | C26 | H262 | 60.5° | 180.0° |
| C27 | C26 | H261 | H262 | 116.8° | 120.1° |
| C26 | C27 | N28 | H271 | 125.3° | 119.9° |
| C26 | C27 | N28 | H272 | 125.3° | 120.0° |
| C26 | C27 | H271 | H272 | 114.9° | 120.0° |
| C26 | C27 | N28 | C29 | 78.3° | 180.0° |
| C26 | C27 | N28 | C30 | 49.2° | 66.2° |
| H261 | C26 | C27 | N28 | 40.6° | 60.1° |
| H261 | C26 | C27 | H271 | 165.9° | 180.0° |
| H261 | C26 | C27 | H272 | 84.6° | 60.0° |
| H262 | C26 | C27 | N28 | 68.9° | 60.0° |
| H262 | C26 | C27 | H271 | 56.4° | 60.0° |
| H262 | C26 | C27 | H272 | 165.9° | 180.0° |
| N28 | C27 | H271 | H272 | 115.0° | 120.1° |
| C27 | N28 | C29 | C30 | 128.6° | 113.8° |
| C27 | N28 | C29 | H291 | 180.0° | 180.0° |
| C27 | N28 | C29 | H292 | 54.7° | 60.0° |
| C27 | N28 | C29 | H293 | 54.7° | 60.0° |
| C27 | N28 | C30 | H301 | 180.0° | 66.2° |
| C27 | N28 | C30 | H302 | 54.7° | 173.8° |
| C27 | N28 | C30 | H303 | 54.8° | 53.8° |
| H271 | C27 | N28 | C29 | 156.5° | 60.1° |
| H271 | C27 | N28 | C30 | 76.1° | 53.7° |
| H272 | C27 | N28 | C29 | 47.0° | 60.0° |
| H272 | C27 | N28 | C30 | 174.4° | 173.7° |
| N28 | C29 | H291 | H292 | 125.3° | 120.0° |
| N28 | C29 | H291 | H293 | 125.3° | 120.0° |
| N28 | C29 | H292 | H293 | 116.2° | 119.9° |
| C29 | N28 | C30 | H301 | 50.5° | 180.0° |
| C29 | N28 | C30 | H302 | 74.8° | 60.0° |
| C29 | N28 | C30 | H303 | 175.7° | 60.1° |
| C30 | N28 | C29 | H291 | 51.4° | 66.2° |
| C30 | N28 | C29 | H292 | 176.7° | 173.7° |
| C30 | N28 | C29 | H293 | 73.9° | 53.8° |
| N28 | C30 | H301 | H302 | 125.3° | 120.0° |
| N28 | C30 | H301 | H303 | 125.2° | 120.0° |
| N28 | C30 | H302 | H303 | 116.9° | 120.1° |
| H291 | C29 | H292 | H293 | 116.2° | 120.0° |
| H301 | C30 | H302 | H303 | 116.9° | 119.9° |
