A7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| N17 | C20 | sing | 1.47Å | 1.47Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | S12 | sing | 1.66Å | 1.63Å | |
| S12 | O23 | doub | 1.42Å | 1.50Å | |
| S12 | O24 | doub | 1.42Å | 1.50Å | |
| S12 | C10 | sing | 1.81Å | 1.83Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O25 | doub | 1.22Å | 1.23Å | |
| C7 | C3 | sing | 1.47Å | 1.53Å | |
| C3 | C2 | doub | 1.37Å | 1.33Å | Aromatic |
| C3 | S4 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | C5 | doub | 1.34Å | 1.33Å | Aromatic |
| C5 | CL6 | sing | 1.74Å | 1.73Å | |
| C5 | S4 | sing | 1.71Å | 1.71Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 110.8° | 109.3° |
| C15 | C16 | N17 | 109.5° | 109.5° |
| C16 | C15 | H151 | 109.0° | 109.5° |
| C16 | C15 | H152 | 109.0° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C15 | C14 | C19 | 110.3° | 109.1° |
| C15 | C14 | N13 | 110.5° | 109.5° |
| C14 | C15 | H151 | 109.0° | 109.5° |
| C14 | C15 | H152 | 109.0° | 109.6° |
| C15 | C14 | H14 | 108.0° | 109.6° |
| C16 | N17 | C20 | 113.4° | 111.0° |
| C16 | N17 | C18 | 111.3° | 111.2° |
| N17 | C16 | H161 | 109.4° | 109.5° |
| N17 | C16 | H162 | 109.5° | 109.5° |
| C20 | N17 | C18 | 110.0° | 111.0° |
| N17 | C20 | C22 | 112.9° | 109.5° |
| N17 | C20 | C21 | 110.6° | 109.4° |
| N17 | C20 | H20 | 106.8° | 109.5° |
| N17 | C18 | C19 | 109.1° | 109.5° |
| N17 | C18 | H181 | 109.6° | 109.4° |
| N17 | C18 | H182 | 109.6° | 109.5° |
| C22 | C20 | C21 | 110.8° | 109.5° |
| C22 | C20 | H20 | 106.6° | 109.5° |
| C20 | C22 | H221 | 109.5° | 109.5° |
| C20 | C22 | H222 | 109.4° | 109.5° |
| C20 | C22 | H223 | 109.5° | 109.5° |
| C21 | C20 | H20 | 109.0° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C18 | C19 | C14 | 110.7° | 109.3° |
| C19 | C18 | H181 | 109.6° | 109.5° |
| C19 | C18 | H182 | 109.6° | 109.5° |
| C18 | C19 | H191 | 109.1° | 109.5° |
| C18 | C19 | H192 | 109.0° | 109.5° |
| C19 | C14 | N13 | 108.8° | 109.5° |
| C19 | C14 | H14 | 109.7° | 109.5° |
| C14 | C19 | H191 | 109.1° | 109.5° |
| C14 | C19 | H192 | 109.1° | 109.5° |
| C14 | N13 | S12 | 112.8° | 120.0° |
| N13 | C14 | H14 | 109.5° | 109.6° |
| C14 | N13 | H13 | 108.4° | 120.1° |
| N13 | S12 | O23 | 113.2° | 104.3° |
| N13 | S12 | O24 | 112.8° | 104.3° |
| N13 | S12 | C10 | 104.9° | 104.4° |
| S12 | N13 | H13 | 108.4° | 120.0° |
| O23 | S12 | O24 | 112.3° | 121.1° |
| O23 | S12 | C10 | 106.6° | 110.5° |
| O24 | S12 | C10 | 106.3° | 110.5° |
| S12 | C10 | C9 | 114.8° | 109.4° |
| S12 | C10 | H101 | 107.8° | 109.5° |
| S12 | C10 | H102 | 107.7° | 109.5° |
| C10 | C9 | N8 | 110.6° | 109.4° |
| C9 | C10 | H101 | 107.7° | 109.5° |
| C9 | C10 | H102 | 107.7° | 109.5° |
| C10 | C9 | H91C | 109.1° | 109.5° |
| C10 | C9 | H92C | 109.1° | 109.5° |
| C9 | N8 | C7 | 122.2° | 120.0° |
| N8 | C9 | H91C | 109.1° | 109.5° |
| N8 | C9 | H92C | 109.1° | 109.5° |
| C9 | N8 | H8 | 118.9° | 120.0° |
| N8 | C7 | O25 | 124.2° | 120.0° |
| N8 | C7 | C3 | 115.4° | 120.0° |
| C7 | N8 | H8 | 118.9° | 120.0° |
| O25 | C7 | C3 | 120.3° | 120.0° |
| C7 | C3 | C2 | 126.6° | 125.4° |
| C7 | C3 | S4 | 124.4° | 125.4° |
| C2 | C3 | S4 | 109.0° | 109.1° |
| C3 | C2 | C1 | 114.9° | 113.3° |
| C3 | C2 | H2 | 122.6° | 123.4° |
| C3 | S4 | C5 | 92.1° | 91.5° |
| C2 | C1 | C5 | 115.0° | 115.1° |
| C1 | C2 | H2 | 122.5° | 123.4° |
| C2 | C1 | H1 | 122.5° | 122.5° |
| C1 | C5 | CL6 | 126.2° | 124.6° |
| C1 | C5 | S4 | 109.0° | 110.9° |
| C5 | C1 | H1 | 122.5° | 122.4° |
| CL6 | C5 | S4 | 124.7° | 124.5° |
| H151 | C15 | H152 | 109.9° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.4° | 109.4° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.9° | 109.5° |
| H101 | C10 | H102 | 111.2° | 109.5° |
| H91C | C9 | H92C | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H151 | 120.0° | 119.9° |
| C16 | C15 | C14 | H152 | 120.0° | 120.0° |
| C15 | C16 | N17 | H161 | 120.0° | 120.0° |
| C15 | C16 | N17 | H162 | 120.0° | 120.0° |
| C15 | C16 | N17 | C20 | 173.2° | 174.2° |
| C15 | C16 | N17 | C18 | 62.2° | 61.7° |
| C16 | C15 | C14 | C19 | 53.3° | 57.7° |
| C16 | C15 | C14 | N13 | 173.6° | 177.5° |
| C16 | C15 | H151 | H152 | 119.5° | 120.1° |
| C15 | C16 | H161 | H162 | 120.0° | 119.9° |
| C16 | C15 | C14 | H14 | 66.6° | 62.2° |
| C14 | C15 | C16 | N17 | 56.9° | 59.2° |
| C15 | C14 | C19 | C18 | 54.0° | 57.7° |
| C15 | C14 | C19 | N13 | 121.3° | 119.8° |
| C15 | C14 | C19 | H14 | 118.9° | 120.0° |
| C15 | C14 | N13 | H14 | 118.9° | 120.2° |
| C15 | C14 | N13 | S12 | 80.9° | 145.1° |
| C14 | C15 | H151 | H152 | 119.4° | 120.2° |
| C14 | C15 | C16 | H161 | 176.9° | 179.3° |
| C14 | C15 | C16 | H162 | 63.1° | 60.8° |
| C15 | C14 | C19 | H191 | 66.0° | 62.3° |
| C15 | C14 | C19 | H192 | 173.9° | 177.6° |
| C15 | C14 | N13 | H13 | 39.1° | 35.0° |
| C16 | N17 | C20 | C18 | 125.3° | 124.2° |
| C16 | N17 | C20 | C22 | 56.1° | 180.0° |
| C16 | N17 | C20 | C21 | 68.7° | 60.0° |
| C16 | N17 | C18 | C19 | 62.7° | 61.7° |
| N17 | C16 | C15 | H151 | 176.9° | 179.1° |
| N17 | C16 | C15 | H152 | 63.1° | 60.8° |
| N17 | C16 | H161 | H162 | 120.0° | 120.0° |
| C16 | N17 | C20 | H20 | 172.8° | 60.0° |
| C16 | N17 | C18 | H181 | 177.3° | 178.2° |
| C16 | N17 | C18 | H182 | 57.3° | 58.3° |
| N17 | C20 | C22 | C21 | 124.7° | 120.0° |
| N17 | C20 | C22 | H20 | 116.9° | 120.0° |
| N17 | C20 | C21 | H20 | 117.1° | 120.0° |
| C20 | N17 | C18 | C19 | 170.8° | 174.2° |
| C20 | N17 | C16 | H161 | 53.2° | 54.1° |
| C20 | N17 | C16 | H162 | 66.8° | 65.8° |
| C20 | N17 | C18 | H181 | 50.8° | 54.1° |
| C20 | N17 | C18 | H182 | 69.2° | 65.8° |
| N17 | C20 | C22 | H221 | 180.0° | 60.0° |
| N17 | C20 | C22 | H222 | 60.0° | 180.0° |
| N17 | C20 | C22 | H223 | 60.0° | 60.0° |
| N17 | C20 | C21 | H211 | 180.0° | 60.0° |
| N17 | C20 | C21 | H212 | 60.0° | 60.0° |
| N17 | C20 | C21 | H213 | 60.0° | 180.0° |
| C18 | N17 | C20 | C22 | 69.2° | 55.8° |
| C18 | N17 | C20 | C21 | 166.0° | 175.8° |
| N17 | C18 | C19 | H181 | 120.0° | 120.0° |
| N17 | C18 | C19 | H182 | 120.0° | 120.0° |
| N17 | C18 | C19 | C14 | 58.1° | 59.2° |
| C18 | N17 | C16 | H161 | 177.8° | 178.2° |
| C18 | N17 | C16 | H162 | 57.8° | 58.3° |
| C18 | N17 | C20 | H20 | 47.5° | 64.2° |
| N17 | C18 | H181 | H182 | 120.1° | 119.9° |
| N17 | C18 | C19 | H191 | 61.9° | 60.8° |
| N17 | C18 | C19 | H192 | 178.1° | 179.1° |
| C22 | C20 | C21 | H20 | 117.0° | 120.0° |
| C20 | C22 | H221 | H222 | 120.0° | 120.0° |
| C20 | C22 | H221 | H223 | 120.0° | 120.0° |
| C20 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C20 | C21 | H211 | 54.0° | 60.0° |
| C22 | C20 | C21 | H212 | 174.0° | 180.0° |
| C22 | C20 | C21 | H213 | 66.0° | 60.0° |
| C21 | C20 | C22 | H221 | 55.3° | 60.0° |
| C21 | C20 | C22 | H222 | 64.7° | 60.0° |
| C21 | C20 | C22 | H223 | 175.3° | 180.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.1° |
| C20 | C21 | H211 | H213 | 120.0° | 120.1° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| C18 | C19 | C14 | H191 | 120.0° | 120.0° |
| C18 | C19 | C14 | H192 | 120.0° | 119.9° |
| C18 | C19 | C14 | N13 | 175.3° | 177.5° |
| C18 | C19 | C14 | H14 | 64.9° | 62.2° |
| C19 | C18 | H181 | H182 | 120.2° | 120.0° |
| C18 | C19 | H191 | H192 | 119.5° | 120.1° |
| C19 | C14 | N13 | H14 | 119.9° | 120.2° |
| C19 | C14 | N13 | S12 | 157.9° | 95.3° |
| C19 | C14 | C15 | H151 | 173.3° | 177.6° |
| C19 | C14 | C15 | H152 | 66.7° | 62.3° |
| C14 | C19 | C18 | H181 | 178.1° | 179.2° |
| C14 | C19 | C18 | H182 | 61.9° | 60.8° |
| C14 | C19 | H191 | H192 | 119.5° | 120.1° |
| C19 | C14 | N13 | H13 | 82.1° | 84.6° |
| C14 | N13 | S12 | H13 | 120.0° | 180.0° |
| C14 | N13 | S12 | O23 | 21.8° | 178.9° |
| C14 | N13 | S12 | O24 | 107.1° | 51.1° |
| C14 | N13 | S12 | C10 | 137.6° | 65.0° |
| N13 | C14 | C15 | H151 | 66.4° | 62.6° |
| N13 | C14 | C15 | H152 | 53.6° | 57.6° |
| N13 | C14 | C19 | H191 | 55.3° | 57.6° |
| N13 | C14 | C19 | H192 | 64.7° | 62.6° |
| N13 | S12 | O23 | O24 | 129.2° | 116.8° |
| N13 | S12 | O23 | C10 | 114.8° | 111.7° |
| N13 | S12 | O24 | C10 | 114.5° | 111.7° |
| N13 | S12 | C10 | C9 | 179.6° | 180.0° |
| S12 | N13 | C14 | H14 | 38.0° | 24.8° |
| N13 | S12 | C10 | H101 | 59.6° | 60.0° |
| N13 | S12 | C10 | H102 | 60.4° | 60.0° |
| O23 | S12 | O24 | C10 | 116.2° | 131.5° |
| O23 | S12 | C10 | C9 | 60.2° | 68.4° |
| O23 | S12 | N13 | H13 | 141.8° | 1.0° |
| O23 | S12 | C10 | H101 | 179.8° | 171.6° |
| O23 | S12 | C10 | H102 | 59.8° | 51.6° |
| O24 | S12 | C10 | C9 | 59.8° | 68.4° |
| O24 | S12 | N13 | H13 | 12.9° | 128.9° |
| O24 | S12 | C10 | H101 | 60.1° | 51.6° |
| O24 | S12 | C10 | H102 | 179.8° | 171.6° |
| S12 | C10 | C9 | H101 | 120.0° | 120.0° |
| S12 | C10 | C9 | H102 | 120.0° | 120.0° |
| S12 | C10 | C9 | N8 | 69.6° | 180.0° |
| C10 | S12 | N13 | H13 | 102.4° | 115.0° |
| S12 | C10 | H101 | H102 | 117.8° | 120.0° |
| S12 | C10 | C9 | H91C | 50.4° | 60.0° |
| S12 | C10 | C9 | H92C | 170.4° | 60.0° |
| C10 | C9 | N8 | H91C | 120.0° | 120.0° |
| C10 | C9 | N8 | H92C | 120.0° | 120.0° |
| C10 | C9 | N8 | C7 | 108.6° | 180.0° |
| C9 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C9 | H91C | H92C | 119.6° | 120.0° |
| C10 | C9 | N8 | H8 | 71.3° | 0.0° |
| C9 | N8 | C7 | H8 | 180.0° | 180.0° |
| C9 | N8 | C7 | O25 | 0.7° | 0.0° |
| C9 | N8 | C7 | C3 | 179.7° | 180.0° |
| N8 | C9 | C10 | H101 | 170.4° | 60.0° |
| N8 | C9 | C10 | H102 | 50.4° | 60.0° |
| N8 | C9 | H91C | H92C | 119.5° | 120.0° |
| N8 | C7 | O25 | C3 | 179.6° | 179.9° |
| N8 | C7 | C3 | C2 | 16.3° | 180.0° |
| N8 | C7 | C3 | S4 | 163.9° | 0.2° |
| C7 | N8 | C9 | H91C | 11.3° | 60.0° |
| C7 | N8 | C9 | H92C | 131.4° | 60.0° |
| O25 | C7 | C3 | C2 | 164.1° | 0.1° |
| O25 | C7 | C3 | S4 | 15.8° | 179.7° |
| O25 | C7 | N8 | H8 | 179.3° | 180.0° |
| C7 | C3 | C2 | S4 | 179.9° | 179.8° |
| C7 | C3 | C2 | C1 | 179.7° | 180.0° |
| C7 | C3 | S4 | C5 | 179.7° | 179.9° |
| C3 | C7 | N8 | H8 | 0.3° | 0.0° |
| C7 | C3 | C2 | H2 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C5 | 0.1° | 0.0° |
| C2 | C3 | S4 | C5 | 0.4° | 0.3° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| S4 | C3 | C2 | C1 | 0.4° | 0.2° |
| C3 | S4 | C5 | C1 | 0.3° | 0.3° |
| C3 | S4 | C5 | CL6 | 177.2° | 179.9° |
| S4 | C3 | C2 | H2 | 179.6° | 179.8° |
| C2 | C1 | C5 | H1 | 180.0° | 180.0° |
| C2 | C1 | C5 | CL6 | 177.3° | 180.0° |
| C2 | C1 | C5 | S4 | 0.2° | 0.2° |
| C1 | C5 | CL6 | S4 | 177.1° | 179.8° |
| C5 | C1 | C2 | H2 | 179.9° | 180.0° |
| CL6 | C5 | C1 | H1 | 2.8° | 0.0° |
| S4 | C5 | C1 | H1 | 179.8° | 179.8° |
| H151 | C15 | C16 | H161 | 63.1° | 60.8° |
| H151 | C15 | C16 | H162 | 56.9° | 59.1° |
| H151 | C15 | C14 | H14 | 53.4° | 57.7° |
| H152 | C15 | C16 | H161 | 56.9° | 59.3° |
| H152 | C15 | C16 | H162 | 176.9° | 179.2° |
| H152 | C15 | C14 | H14 | 173.4° | 177.8° |
| H14 | C14 | C19 | H191 | 175.1° | 177.8° |
| H14 | C14 | C19 | H192 | 55.1° | 57.6° |
| H14 | C14 | N13 | H13 | 157.9° | 155.2° |
| H20 | C20 | C22 | H221 | 63.1° | 180.0° |
| H20 | C20 | C22 | H222 | 176.9° | 60.0° |
| H20 | C20 | C22 | H223 | 56.9° | 60.0° |
| H20 | C20 | C21 | H211 | 62.9° | 180.0° |
| H20 | C20 | C21 | H212 | 57.1° | 59.9° |
| H20 | C20 | C21 | H213 | 177.1° | 60.0° |
| H181 | C18 | C19 | H191 | 58.1° | 59.2° |
| H181 | C18 | C19 | H192 | 61.9° | 60.9° |
| H182 | C18 | C19 | H191 | 178.1° | 179.2° |
| H182 | C18 | C19 | H192 | 58.1° | 59.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
| H101 | C10 | C9 | H91C | 69.6° | 180.0° |
| H101 | C10 | C9 | H92C | 50.4° | 60.0° |
| H102 | C10 | C9 | H91C | 170.4° | 60.0° |
| H102 | C10 | C9 | H92C | 69.6° | 180.0° |
| H91C | C9 | N8 | H8 | 168.7° | 120.0° |
| H92C | C9 | N8 | H8 | 48.7° | 120.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
