A1B2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | S | sing | 1.77Å | 1.77Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| C12 | S | sing | 1.82Å | 1.76Å | |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| C14 | C13 | sing | 1.52Å | 1.52Å | |
| C10 | C14 | sing | 1.50Å | 1.51Å | |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.4° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.1° |
| O | C | C1 | 120.8° | 120.0° |
| C | C1 | C2 | 110.8° | 109.5° |
| C | C1 | C15 | 108.7° | 109.8° |
| C | C1 | H | 109.2° | 109.6° |
| C1 | C2 | C3 | 111.4° | 109.7° |
| C2 | C1 | C15 | 110.2° | 109.2° |
| C1 | C2 | H4 | 109.0° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C2 | C1 | H | 109.0° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.6° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.4° |
| C3 | C4 | N1 | 111.0° | 108.8° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.4° | 120.7° |
| C4 | N1 | C15 | 114.1° | 118.7° |
| N1 | C4 | H7 | 109.1° | 109.6° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C5 | O1 | 121.7° | 120.0° |
| N1 | C5 | N2 | 115.9° | 119.9° |
| C5 | N1 | C15 | 118.9° | 120.6° |
| O1 | C5 | N2 | 122.4° | 120.0° |
| C5 | N2 | C6 | 122.1° | 120.0° |
| C5 | N2 | H9 | 119.0° | 120.1° |
| N2 | C6 | C7 | 118.5° | 119.7° |
| N2 | C6 | C11 | 121.5° | 119.7° |
| C6 | N2 | H9 | 119.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 119.3° |
| C7 | C6 | C11 | 119.7° | 120.5° |
| C6 | C7 | H10 | 120.0° | 120.4° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H10 | 120.0° | 120.3° |
| C7 | C8 | H11 | 119.8° | 120.0° |
| C8 | C9 | C10 | 121.4° | 121.2° |
| C9 | C8 | H11 | 119.9° | 120.0° |
| C8 | C9 | H12 | 119.3° | 119.4° |
| C9 | C10 | C11 | 118.2° | 118.8° |
| C9 | C10 | C14 | 118.7° | 116.5° |
| C10 | C9 | H12 | 119.3° | 119.5° |
| C10 | C11 | C6 | 120.2° | 120.2° |
| C10 | C11 | S | 123.7° | 121.9° |
| C11 | C10 | C14 | 123.0° | 124.7° |
| C6 | C11 | S | 116.0° | 117.9° |
| C11 | S | O2 | 109.1° | 104.4° |
| C11 | S | O3 | 108.5° | 104.4° |
| C11 | S | C12 | 101.5° | 103.7° |
| O2 | S | O3 | 117.5° | 121.1° |
| O2 | S | C12 | 109.7° | 110.7° |
| O3 | S | C12 | 109.3° | 110.7° |
| S | C12 | C13 | 111.4° | 107.0° |
| S | C12 | H13 | 109.0° | 109.9° |
| S | C12 | H14 | 109.0° | 109.9° |
| C12 | C13 | C14 | 111.6° | 109.1° |
| C12 | C13 | H15 | 108.9° | 109.5° |
| C12 | C13 | H16 | 109.0° | 109.5° |
| C13 | C12 | H13 | 109.0° | 109.9° |
| C13 | C12 | H14 | 109.0° | 110.0° |
| C13 | C14 | C10 | 113.7° | 113.8° |
| C14 | C13 | H15 | 109.0° | 109.5° |
| C14 | C13 | H16 | 109.0° | 109.6° |
| C13 | C14 | H17 | 108.4° | 108.6° |
| C13 | C14 | H18 | 108.4° | 108.6° |
| C10 | C14 | H17 | 108.4° | 108.6° |
| C10 | C14 | H18 | 108.4° | 108.6° |
| N1 | C15 | C1 | 109.5° | 108.8° |
| N1 | C15 | H20 | 109.5° | 109.6° |
| N1 | C15 | H19 | 109.4° | 109.6° |
| C1 | C15 | H20 | 109.5° | 109.5° |
| C1 | C15 | H19 | 109.5° | 109.7° |
| C15 | C1 | H | 109.1° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H15 | C13 | H16 | 109.4° | 109.5° |
| H20 | C15 | H19 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 110.0° |
| H17 | C14 | H18 | 109.4° | 108.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.9° | 180.0° |
| N | C | C1 | C2 | 115.1° | 180.0° |
| N | C | C1 | C15 | 123.8° | 60.1° |
| N | C | C1 | H | 4.9° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 65.1° | 0.0° |
| O | C | C1 | C15 | 56.1° | 119.9° |
| O | C | C1 | H | 175.0° | 120.1° |
| O | C | N | H1 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 120.3° | 120.2° |
| C | C1 | C2 | H | 120.1° | 120.1° |
| C | C1 | C2 | C3 | 175.1° | 178.7° |
| C | C1 | C15 | N1 | 177.6° | 174.6° |
| C | C1 | C15 | H | 118.9° | 120.2° |
| C | C1 | C15 | H20 | 62.4° | 65.6° |
| C | C1 | C15 | H19 | 57.6° | 54.7° |
| C | C1 | C2 | H4 | 64.6° | 61.4° |
| C | C1 | C2 | H3 | 54.8° | 58.5° |
| C1 | C | N | H1 | 179.9° | 0.0° |
| C1 | C | N | H2 | 0.1° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 53.4° | 61.1° |
| C2 | C1 | C15 | N1 | 56.0° | 54.6° |
| C2 | C1 | C15 | H | 119.6° | 119.8° |
| C2 | C1 | C15 | H20 | 176.0° | 174.4° |
| C2 | C1 | C15 | H19 | 64.0° | 65.4° |
| C1 | C2 | C3 | H6 | 66.8° | 178.9° |
| C1 | C2 | C3 | H5 | 173.5° | 58.8° |
| C1 | C2 | H4 | H3 | 119.1° | 119.9° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 53.5° | 54.6° |
| C3 | C2 | C1 | C15 | 54.9° | 61.1° |
| C2 | C3 | C4 | H7 | 173.7° | 65.2° |
| C2 | C3 | C4 | H8 | 66.7° | 174.5° |
| C2 | C3 | H6 | H5 | 119.5° | 120.1° |
| C3 | C2 | H4 | H3 | 119.1° | 120.0° |
| C3 | C2 | C1 | H | 64.8° | 58.5° |
| C3 | C4 | N1 | H7 | 120.2° | 119.7° |
| C3 | C4 | N1 | H8 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 103.2° | 126.4° |
| C3 | C4 | N1 | C15 | 57.9° | 53.9° |
| C3 | C4 | H7 | H8 | 119.3° | 120.4° |
| C4 | C3 | H6 | H5 | 119.5° | 120.0° |
| C4 | C3 | C2 | H4 | 173.7° | 58.7° |
| C4 | C3 | C2 | H3 | 66.9° | 178.7° |
| C4 | N1 | C5 | C15 | 160.2° | 179.7° |
| C4 | N1 | C5 | O1 | 179.5° | 175.5° |
| C4 | N1 | C5 | N2 | 1.7° | 4.5° |
| C4 | N1 | C15 | C1 | 58.8° | 53.9° |
| N1 | C4 | H7 | H8 | 119.3° | 120.3° |
| C4 | N1 | C15 | H20 | 178.8° | 173.7° |
| C4 | N1 | C15 | H19 | 61.2° | 66.1° |
| N1 | C4 | C3 | H6 | 66.7° | 174.6° |
| N1 | C4 | C3 | H5 | 173.6° | 65.4° |
| N1 | C5 | O1 | N2 | 177.6° | 180.0° |
| N1 | C5 | N2 | C6 | 177.8° | 175.0° |
| C5 | N1 | C15 | C1 | 103.4° | 126.4° |
| C5 | N1 | C4 | H7 | 17.0° | 113.8° |
| C5 | N1 | C4 | H8 | 136.6° | 6.5° |
| C5 | N1 | C15 | H20 | 16.6° | 6.6° |
| C5 | N1 | C15 | H19 | 136.6° | 113.6° |
| N1 | C5 | N2 | H9 | 2.2° | 5.0° |
| O1 | C5 | N2 | C6 | 4.5° | 5.0° |
| O1 | C5 | N1 | C15 | 20.3° | 4.2° |
| O1 | C5 | N2 | H9 | 175.5° | 175.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 76.3° | 20.0° |
| C5 | N2 | C6 | C11 | 96.6° | 160.3° |
| N2 | C5 | N1 | C15 | 161.9° | 175.8° |
| N2 | C6 | C7 | C11 | 173.1° | 179.8° |
| N2 | C6 | C7 | C8 | 170.4° | 179.8° |
| N2 | C6 | C11 | C10 | 172.3° | 179.5° |
| N2 | C6 | C11 | S | 4.0° | 1.2° |
| N2 | C6 | C7 | H10 | 9.6° | 0.3° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.5° | 0.3° |
| C7 | C6 | C11 | C10 | 0.6° | 0.7° |
| C7 | C6 | C11 | S | 176.9° | 178.5° |
| C6 | C7 | C8 | H11 | 178.5° | 179.6° |
| C7 | C6 | N2 | H9 | 103.7° | 160.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.8° | 0.0° |
| C8 | C7 | C6 | C11 | 2.7° | 0.0° |
| C7 | C8 | C9 | H12 | 178.2° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.8° | 0.8° |
| C8 | C9 | C10 | C14 | 173.4° | 178.8° |
| C9 | C8 | C7 | H10 | 178.5° | 179.6° |
| C9 | C10 | C11 | C14 | 177.0° | 179.6° |
| C9 | C10 | C11 | C6 | 2.6° | 1.1° |
| C9 | C10 | C11 | S | 173.4° | 178.1° |
| C9 | C10 | C14 | C13 | 157.0° | 155.8° |
| C10 | C9 | C8 | H11 | 178.2° | 180.0° |
| C9 | C10 | C14 | H17 | 82.3° | 83.1° |
| C9 | C10 | C14 | H18 | 36.4° | 34.6° |
| C10 | C11 | C6 | S | 176.3° | 179.3° |
| C10 | C11 | S | O2 | 133.9° | 103.5° |
| C10 | C11 | S | O3 | 96.9° | 128.4° |
| C10 | C11 | S | C12 | 18.2° | 12.5° |
| C11 | C10 | C14 | C13 | 25.9° | 24.7° |
| C11 | C10 | C14 | H17 | 94.7° | 96.5° |
| C11 | C10 | C14 | H18 | 146.6° | 145.8° |
| C11 | C10 | C9 | H12 | 176.2° | 179.2° |
| C6 | C11 | S | O2 | 49.9° | 75.8° |
| C6 | C11 | S | O3 | 79.2° | 52.3° |
| C6 | C11 | S | C12 | 165.7° | 168.3° |
| C6 | C11 | C10 | C14 | 174.5° | 178.5° |
| C11 | C6 | C7 | H10 | 177.3° | 179.9° |
| C11 | C6 | N2 | H9 | 83.4° | 19.8° |
| C11 | S | O2 | O3 | 124.0° | 117.1° |
| C11 | S | O2 | C12 | 110.4° | 110.9° |
| C11 | S | O3 | C12 | 109.9° | 111.0° |
| C11 | S | C12 | C13 | 45.6° | 44.8° |
| S | C11 | C10 | C14 | 9.5° | 2.3° |
| C11 | S | C12 | H13 | 74.7° | 74.5° |
| C11 | S | C12 | H14 | 165.8° | 164.3° |
| O2 | S | O3 | C12 | 125.8° | 132.0° |
| O2 | S | C12 | C13 | 160.9° | 66.6° |
| O2 | S | C12 | H13 | 40.6° | 174.1° |
| O2 | S | C12 | H14 | 78.8° | 52.9° |
| O3 | S | C12 | C13 | 68.9° | 156.3° |
| O3 | S | C12 | H13 | 170.8° | 37.0° |
| O3 | S | C12 | H14 | 51.4° | 84.3° |
| S | C12 | C13 | H13 | 120.3° | 119.3° |
| S | C12 | C13 | H14 | 120.3° | 119.4° |
| S | C12 | C13 | C14 | 68.8° | 71.3° |
| S | C12 | C13 | H15 | 170.9° | 48.6° |
| S | C12 | C13 | H16 | 51.6° | 168.7° |
| S | C12 | H13 | H14 | 119.1° | 121.2° |
| C12 | C13 | C14 | H15 | 120.3° | 119.9° |
| C12 | C13 | C14 | H16 | 120.3° | 119.9° |
| C12 | C13 | C14 | C10 | 56.2° | 61.5° |
| C12 | C13 | H15 | H16 | 119.0° | 120.1° |
| C13 | C12 | H13 | H14 | 119.1° | 121.3° |
| C12 | C13 | C14 | H17 | 64.5° | 59.6° |
| C12 | C13 | C14 | H18 | 176.8° | 177.3° |
| C13 | C14 | C10 | H17 | 120.6° | 121.1° |
| C13 | C14 | C10 | H18 | 120.7° | 121.2° |
| C14 | C13 | H15 | H16 | 119.0° | 120.2° |
| C14 | C13 | C12 | H13 | 51.5° | 48.0° |
| C14 | C13 | C12 | H14 | 170.9° | 169.3° |
| C13 | C14 | H17 | H18 | 118.1° | 117.8° |
| C10 | C14 | C13 | H15 | 176.5° | 58.4° |
| C10 | C14 | C13 | H16 | 64.2° | 178.6° |
| C10 | C14 | H17 | H18 | 118.1° | 117.9° |
| C14 | C10 | C9 | H12 | 6.7° | 1.2° |
| N1 | C15 | C1 | H20 | 120.0° | 119.8° |
| N1 | C15 | C1 | H19 | 120.0° | 119.9° |
| C15 | N1 | C4 | H7 | 178.1° | 65.9° |
| C15 | N1 | C4 | H8 | 62.4° | 173.8° |
| N1 | C15 | H20 | H19 | 120.0° | 120.3° |
| N1 | C15 | C1 | H | 63.5° | 65.2° |
| C1 | C15 | H20 | H19 | 120.0° | 120.4° |
| C15 | C1 | C2 | H4 | 175.1° | 58.9° |
| C15 | C1 | C2 | H3 | 65.4° | 178.8° |
| H7 | C4 | C3 | H6 | 53.6° | 54.8° |
| H7 | C4 | C3 | H5 | 66.1° | 174.8° |
| H8 | C4 | C3 | H6 | 173.1° | 65.5° |
| H8 | C4 | C3 | H5 | 53.4° | 54.5° |
| H10 | C7 | C8 | H11 | 1.5° | 0.5° |
| H11 | C8 | C9 | H12 | 1.9° | 0.0° |
| H15 | C13 | C12 | H13 | 68.8° | 167.9° |
| H15 | C13 | C12 | H14 | 50.6° | 70.8° |
| H15 | C13 | C14 | H17 | 55.9° | 179.6° |
| H15 | C13 | C14 | H18 | 62.9° | 62.8° |
| H16 | C13 | C12 | H13 | 171.9° | 72.0° |
| H16 | C13 | C12 | H14 | 68.7° | 49.3° |
| H16 | C13 | C14 | H17 | 175.2° | 60.3° |
| H16 | C13 | C14 | H18 | 56.5° | 57.4° |
| H20 | C15 | C1 | H | 56.5° | 54.6° |
| H19 | C15 | C1 | H | 176.5° | 174.9° |
| H6 | C3 | C2 | H4 | 53.5° | 61.3° |
| H6 | C3 | C2 | H3 | 172.9° | 58.7° |
| H5 | C3 | C2 | H4 | 66.2° | 178.7° |
| H5 | C3 | C2 | H3 | 53.2° | 61.4° |
| H4 | C2 | C1 | H | 55.5° | 178.5° |
| H3 | C2 | C1 | H | 174.9° | 61.6° |
