A1BI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.37Å | |
| N | C04 | sing | 1.40Å | 1.43Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | C15 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | N06 | sing | 1.32Å | 1.34Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.40Å | |
| C08 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| O09 | S10 | sing | 1.52Å | 1.51Å | |
| S10 | O12 | doub | 1.42Å | 1.45Å | |
| S10 | O13 | doub | 1.42Å | 1.45Å | |
| C15 | C16 | sing | 1.54Å | 1.56Å | |
| C15 | C23 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.54Å | 1.56Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| S10 | O1 | sing | 1.52Å | 1.74Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C04 | 126.9° | 120.0° |
| N | C | O | 125.3° | 120.0° |
| N | C | C15 | 117.3° | 120.0° |
| C | N | HN1 | 116.5° | 120.0° |
| N | C04 | C05 | 117.2° | 120.4° |
| N | C04 | C14 | 124.7° | 120.5° |
| C04 | N | HN1 | 116.5° | 120.1° |
| O | C | C15 | 117.4° | 120.0° |
| C | C15 | C16 | 111.0° | 110.3° |
| C | C15 | C23 | 116.6° | 110.3° |
| C | C15 | H151 | 108.7° | 110.3° |
| C05 | C04 | C14 | 118.1° | 119.1° |
| C04 | C05 | N06 | 121.5° | 120.8° |
| C04 | C05 | H051 | 119.3° | 119.7° |
| C04 | C14 | C08 | 119.9° | 118.4° |
| C04 | C14 | H141 | 120.0° | 120.8° |
| C05 | N06 | C07 | 120.8° | 121.8° |
| N06 | C05 | H051 | 119.3° | 119.5° |
| N06 | C07 | C08 | 121.0° | 120.8° |
| N06 | C07 | H071 | 119.5° | 119.6° |
| C07 | C08 | O09 | 120.7° | 120.4° |
| C07 | C08 | C14 | 118.8° | 119.1° |
| C08 | C07 | H071 | 119.5° | 119.6° |
| O09 | C08 | C14 | 120.5° | 120.5° |
| C08 | O09 | S10 | 114.5° | 114.0° |
| C08 | C14 | H141 | 120.1° | 120.9° |
| O09 | S10 | O12 | 110.1° | 106.4° |
| O09 | S10 | O13 | 113.6° | 106.3° |
| O09 | S10 | O1 | 99.3° | 107.2° |
| O12 | S10 | O13 | 121.5° | 123.2° |
| O12 | S10 | O1 | 110.2° | 106.4° |
| O13 | S10 | O1 | 99.2° | 106.4° |
| C16 | C15 | C23 | 103.0° | 105.2° |
| C15 | C16 | C17 | 109.5° | 102.4° |
| C16 | C15 | H151 | 108.3° | 110.3° |
| C15 | C16 | H161 | 109.4° | 110.8° |
| C15 | C16 | H162 | 109.5° | 110.8° |
| C15 | C23 | C18 | 112.1° | 109.7° |
| C15 | C23 | C22 | 128.2° | 130.4° |
| C23 | C15 | H151 | 108.9° | 110.4° |
| C16 | C17 | C18 | 103.0° | 105.2° |
| C17 | C16 | H161 | 109.5° | 110.8° |
| C17 | C16 | H162 | 109.5° | 110.8° |
| C16 | C17 | H171 | 111.1° | 110.3° |
| C16 | C17 | H172 | 111.1° | 110.3° |
| C17 | C18 | C19 | 126.4° | 130.4° |
| C17 | C18 | C23 | 112.5° | 109.8° |
| C18 | C17 | H171 | 111.0° | 110.3° |
| C18 | C17 | H172 | 111.1° | 110.3° |
| C19 | C18 | C23 | 121.1° | 119.8° |
| C18 | C19 | C20 | 118.5° | 120.3° |
| C18 | C19 | H191 | 120.8° | 119.8° |
| C18 | C23 | C22 | 119.7° | 119.9° |
| C19 | C20 | C21 | 120.6° | 119.9° |
| C20 | C19 | H191 | 120.7° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | C22 | 121.2° | 119.9° |
| C21 | C20 | H201 | 119.7° | 120.1° |
| C20 | C21 | H211 | 119.4° | 120.0° |
| C21 | C22 | C23 | 118.9° | 120.2° |
| C22 | C21 | H211 | 119.4° | 120.0° |
| C21 | C22 | H221 | 120.5° | 119.9° |
| C23 | C22 | H221 | 120.5° | 119.9° |
| H161 | C16 | H162 | 109.5° | 110.9° |
| H171 | C17 | H172 | 109.5° | 110.4° |
| S10 | O1 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C04 | HN1 | 180.0° | 179.9° |
| N | C | O | C15 | 179.7° | 179.9° |
| C | N | C04 | C05 | 168.4° | 147.3° |
| C | N | C04 | C14 | 11.4° | 32.8° |
| N | C | C15 | C16 | 126.1° | 180.0° |
| N | C | C15 | C23 | 116.4° | 64.3° |
| N | C | C15 | H151 | 7.0° | 57.9° |
| C04 | N | C | O | 0.4° | 5.1° |
| C04 | N | C | C15 | 179.3° | 174.8° |
| N | C04 | C05 | C14 | 179.8° | 180.0° |
| N | C04 | C05 | N06 | 179.7° | 179.9° |
| N | C04 | C14 | C08 | 179.3° | 179.7° |
| N | C04 | C14 | H141 | 0.7° | 0.0° |
| N | C04 | C05 | H051 | 0.3° | 0.0° |
| O | C | C15 | C16 | 53.6° | 0.0° |
| O | C | C15 | C23 | 63.8° | 115.8° |
| O | C | N | HN1 | 179.6° | 174.8° |
| O | C | C15 | H151 | 172.7° | 122.0° |
| C | C15 | C16 | C23 | 125.5° | 118.9° |
| C | C15 | C16 | H151 | 119.3° | 122.0° |
| C | C15 | C23 | H151 | 123.4° | 122.1° |
| C | C15 | C16 | C17 | 126.6° | 145.3° |
| C | C15 | C23 | C18 | 122.6° | 136.1° |
| C | C15 | C23 | C22 | 57.7° | 43.9° |
| C15 | C | N | HN1 | 0.7° | 5.3° |
| C | C15 | C16 | H161 | 6.6° | 27.0° |
| C | C15 | C16 | H162 | 113.3° | 96.5° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 0.1° | 0.3° |
| C05 | C04 | C14 | C08 | 0.5° | 0.2° |
| C05 | C04 | C14 | H141 | 179.5° | 180.0° |
| C05 | C04 | N | HN1 | 11.5° | 32.7° |
| C14 | C04 | C05 | N06 | 0.1° | 0.0° |
| C04 | C14 | C08 | C07 | 0.7° | 0.2° |
| C04 | C14 | C08 | O09 | 179.9° | 179.7° |
| C04 | C14 | C08 | H141 | 180.0° | 179.7° |
| C14 | C04 | N | HN1 | 168.7° | 147.3° |
| C14 | C04 | C05 | H051 | 179.9° | 180.0° |
| C05 | N06 | C07 | C08 | 0.2° | 0.3° |
| C05 | N06 | C07 | H071 | 179.8° | 179.7° |
| N06 | C07 | C08 | H071 | 180.0° | 180.0° |
| N06 | C07 | C08 | O09 | 179.9° | 180.0° |
| N06 | C07 | C08 | C14 | 0.6° | 0.0° |
| C07 | N06 | C05 | H051 | 179.9° | 179.7° |
| C07 | C08 | O09 | C14 | 179.3° | 179.9° |
| C07 | C08 | O09 | S10 | 84.4° | 90.0° |
| C07 | C08 | C14 | H141 | 179.2° | 180.0° |
| C08 | O09 | S10 | O12 | 179.7° | 171.5° |
| C08 | O09 | S10 | O13 | 40.3° | 38.6° |
| O09 | C08 | C14 | H141 | 0.1° | 0.0° |
| O09 | C08 | C07 | H071 | 0.0° | 0.0° |
| C08 | O09 | S10 | O1 | 64.1° | 74.9° |
| C14 | C08 | O09 | S10 | 96.3° | 89.9° |
| C14 | C08 | C07 | H071 | 179.4° | 180.0° |
| O09 | S10 | O12 | O13 | 136.4° | 122.9° |
| O09 | S10 | O12 | O1 | 108.5° | 114.1° |
| O09 | S10 | O13 | O1 | 104.4° | 114.1° |
| O09 | S10 | O1 | H1 | 115.9° | 180.0° |
| O12 | S10 | O13 | O1 | 120.6° | 123.0° |
| O12 | S10 | O1 | H1 | 128.6° | 66.4° |
| O13 | S10 | O1 | H1 | 0.0° | 66.5° |
| C16 | C15 | C23 | H151 | 114.8° | 119.0° |
| C15 | C16 | C17 | H161 | 120.0° | 118.2° |
| C15 | C16 | C17 | H162 | 120.0° | 118.2° |
| C15 | C16 | C17 | C18 | 1.1° | 26.4° |
| C16 | C15 | C23 | C18 | 0.8° | 17.2° |
| C16 | C15 | C23 | C22 | 179.5° | 162.8° |
| C15 | C16 | H161 | H162 | 120.0° | 123.5° |
| C15 | C16 | C17 | H171 | 120.1° | 145.3° |
| C15 | C16 | C17 | H172 | 117.8° | 92.6° |
| C23 | C15 | C16 | C17 | 1.2° | 26.4° |
| C15 | C23 | C18 | C17 | 0.1° | 0.0° |
| C15 | C23 | C18 | C19 | 180.0° | 180.0° |
| C15 | C23 | C18 | C22 | 179.8° | 180.0° |
| C15 | C23 | C22 | C21 | 180.0° | 180.0° |
| C23 | C15 | C16 | H161 | 118.8° | 91.8° |
| C23 | C15 | C16 | H162 | 121.2° | 144.6° |
| C15 | C23 | C22 | H221 | 0.0° | 0.0° |
| C16 | C17 | C18 | H171 | 119.0° | 118.9° |
| C16 | C17 | C18 | H172 | 119.0° | 118.9° |
| C16 | C17 | C18 | C19 | 179.3° | 162.8° |
| C16 | C17 | C18 | C23 | 0.7° | 17.2° |
| C17 | C16 | C15 | H151 | 114.0° | 92.7° |
| C17 | C16 | H161 | H162 | 120.0° | 123.6° |
| C16 | C17 | H171 | H172 | 123.0° | 122.1° |
| C17 | C18 | C19 | C23 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C23 | C22 | 179.8° | 180.0° |
| C18 | C17 | C16 | H161 | 118.8° | 91.8° |
| C18 | C17 | C16 | H162 | 121.1° | 144.6° |
| C18 | C17 | H171 | H172 | 123.0° | 122.1° |
| C17 | C18 | C19 | H191 | 0.1° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C19 | C18 | C17 | H171 | 60.3° | 43.9° |
| C19 | C18 | C17 | H172 | 61.8° | 78.3° |
| C18 | C19 | C20 | H201 | 179.8° | 179.9° |
| C23 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C23 | C22 | C21 | 0.3° | 0.0° |
| C18 | C23 | C15 | H151 | 114.0° | 101.8° |
| C23 | C18 | C17 | H171 | 119.6° | 136.1° |
| C23 | C18 | C17 | H172 | 118.3° | 101.7° |
| C23 | C18 | C19 | H191 | 179.8° | 180.0° |
| C18 | C23 | C22 | H221 | 179.7° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H211 | 179.8° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | H191 | 179.8° | 180.0° |
| C20 | C21 | C22 | H221 | 179.7° | 179.9° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.8° | 179.9° |
| C22 | C23 | C15 | H151 | 65.7° | 78.2° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| H151 | C15 | C16 | H161 | 126.0° | 149.1° |
| H151 | C15 | C16 | H162 | 6.0° | 25.5° |
| H161 | C16 | C17 | H171 | 0.1° | 27.1° |
| H161 | C16 | C17 | H172 | 122.2° | 149.3° |
| H162 | C16 | C17 | H171 | 119.9° | 96.5° |
| H162 | C16 | C17 | H172 | 2.2° | 25.6° |
| H191 | C19 | C20 | H201 | 0.2° | 0.1° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H211 | C21 | C22 | H221 | 0.3° | 0.0° |
