BIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C12 | doub | 1.22Å | 1.22Å | |
| C12 | C3 | sing | 1.42Å | 1.48Å | |
| C3 | C2 | doub | 1.34Å | 1.25Å | |
| C2 | N1 | sing | 1.36Å | 1.21Å | |
| C3 | S4 | sing | 1.76Å | 1.66Å | |
| S4 | C5 | sing | 1.82Å | 1.78Å | |
| C5 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O9 | doub | 1.21Å | 1.25Å | |
| C7 | O8 | sing | 1.34Å | 1.25Å | |
| C12 | OXT | sing | 1.35Å | 1.37Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C12 | C3 | 116.9° | 120.0° |
| O14 | C12 | OXT | 125.8° | 120.1° |
| C12 | C3 | C2 | 127.8° | 119.3° |
| C12 | C3 | S4 | 122.0° | 119.4° |
| C3 | C12 | OXT | 117.3° | 120.0° |
| C3 | C2 | N1 | 155.1° | 124.8° |
| C2 | C3 | S4 | 110.2° | 121.3° |
| C3 | C2 | H2 | 102.4° | 117.6° |
| C2 | N1 | C6 | 106.9° | 122.7° |
| C2 | N1 | H1 | 110.3° | 118.6° |
| N1 | C2 | H2 | 102.5° | 117.6° |
| C3 | S4 | C5 | 99.7° | 102.2° |
| S4 | C5 | C11 | 108.2° | 109.8° |
| S4 | C5 | C10 | 104.5° | 109.8° |
| S4 | C5 | C6 | 110.6° | 107.7° |
| C11 | C5 | C10 | 107.3° | 109.8° |
| C11 | C5 | C6 | 112.2° | 109.8° |
| C5 | C11 | H111 | 109.5° | 109.5° |
| C5 | C11 | H112 | 109.4° | 109.5° |
| C5 | C11 | H113 | 109.5° | 109.5° |
| C10 | C5 | C6 | 113.6° | 109.8° |
| C5 | C10 | H101 | 109.5° | 109.5° |
| C5 | C10 | H102 | 109.5° | 109.5° |
| C5 | C10 | H103 | 109.4° | 109.5° |
| N1 | C6 | C5 | 110.9° | 108.8° |
| N1 | C6 | C7 | 112.2° | 109.6° |
| C6 | N1 | H1 | 110.3° | 118.7° |
| N1 | C6 | H6 | 107.1° | 109.6° |
| C5 | C6 | C7 | 110.7° | 109.4° |
| C5 | C6 | H6 | 108.7° | 109.7° |
| C6 | C7 | O9 | 119.0° | 120.0° |
| C6 | C7 | O8 | 119.7° | 120.0° |
| C7 | C6 | H6 | 107.2° | 109.8° |
| O9 | C7 | O8 | 121.3° | 120.0° |
| C7 | O8 | H8 | 109.5° | 117.0° |
| C12 | OXT | HXT | 109.5° | 114.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C12 | C3 | OXT | 179.5° | 179.7° |
| O14 | C12 | C3 | C2 | 175.7° | 180.0° |
| O14 | C12 | C3 | S4 | 3.2° | 0.3° |
| O14 | C12 | OXT | HXT | 0.0° | 0.0° |
| C12 | C3 | C2 | S4 | 179.0° | 179.7° |
| C12 | C3 | C2 | N1 | 173.9° | 179.1° |
| C12 | C3 | S4 | C5 | 159.5° | 164.2° |
| C3 | C12 | OXT | HXT | 179.5° | 179.7° |
| C12 | C3 | C2 | H2 | 6.0° | 0.8° |
| C3 | C2 | N1 | H2 | 180.0° | 179.9° |
| C2 | C3 | S4 | C5 | 19.6° | 16.1° |
| C3 | C2 | N1 | C6 | 1.8° | 18.1° |
| C2 | C3 | C12 | OXT | 4.8° | 0.3° |
| C3 | C2 | N1 | H1 | 121.8° | 161.9° |
| N1 | C2 | C3 | S4 | 7.0° | 1.2° |
| C2 | N1 | C6 | H1 | 120.0° | 180.0° |
| C2 | N1 | C6 | C5 | 33.8° | 52.4° |
| C2 | N1 | C6 | C7 | 90.5° | 67.2° |
| C2 | N1 | C6 | H6 | 152.1° | 172.3° |
| C3 | S4 | C5 | C11 | 75.2° | 73.7° |
| C3 | S4 | C5 | C10 | 170.7° | 165.5° |
| C3 | S4 | C5 | C6 | 48.1° | 45.9° |
| S4 | C3 | C12 | OXT | 176.3° | 180.0° |
| S4 | C3 | C2 | H2 | 173.0° | 178.8° |
| S4 | C5 | C11 | C10 | 112.2° | 120.9° |
| S4 | C5 | C11 | C6 | 122.3° | 118.3° |
| S4 | C5 | C10 | C6 | 120.6° | 118.3° |
| S4 | C5 | C6 | N1 | 58.7° | 63.9° |
| S4 | C5 | C6 | C7 | 66.5° | 55.8° |
| S4 | C5 | C6 | H6 | 176.1° | 176.2° |
| S4 | C5 | C11 | H111 | 144.0° | 60.0° |
| S4 | C5 | C11 | H112 | 24.0° | 180.0° |
| S4 | C5 | C11 | H113 | 96.0° | 60.0° |
| S4 | C5 | C10 | H101 | 80.9° | 60.0° |
| S4 | C5 | C10 | H102 | 39.1° | 180.0° |
| S4 | C5 | C10 | H103 | 159.2° | 60.0° |
| C11 | C5 | C10 | C6 | 124.7° | 120.9° |
| C11 | C5 | C6 | N1 | 62.2° | 55.7° |
| C11 | C5 | C6 | C7 | 172.6° | 175.4° |
| C11 | C5 | C6 | H6 | 55.2° | 64.1° |
| C5 | C11 | H111 | H112 | 120.0° | 120.0° |
| C5 | C11 | H111 | H113 | 120.0° | 120.0° |
| C5 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C5 | C10 | H101 | 164.4° | 60.8° |
| C11 | C5 | C10 | H102 | 75.6° | 59.1° |
| C11 | C5 | C10 | H103 | 44.5° | 179.1° |
| C10 | C5 | C6 | N1 | 175.8° | 176.5° |
| C10 | C5 | C6 | C7 | 50.7° | 63.8° |
| C10 | C5 | C6 | H6 | 66.8° | 56.7° |
| C10 | C5 | C11 | H111 | 31.7° | 179.2° |
| C10 | C5 | C11 | H112 | 88.3° | 59.1° |
| C10 | C5 | C11 | H113 | 151.7° | 60.9° |
| C5 | C10 | H101 | H102 | 120.0° | 120.0° |
| C5 | C10 | H101 | H103 | 120.0° | 120.0° |
| C5 | C10 | H102 | H103 | 120.0° | 120.0° |
| N1 | C6 | C5 | C7 | 125.1° | 119.7° |
| N1 | C6 | C5 | H6 | 117.4° | 119.8° |
| N1 | C6 | C7 | H6 | 117.2° | 120.3° |
| N1 | C6 | C7 | O9 | 153.7° | 20.1° |
| N1 | C6 | C7 | O8 | 26.9° | 160.0° |
| C6 | N1 | C2 | H2 | 178.2° | 162.0° |
| C5 | C6 | C7 | H6 | 118.4° | 120.5° |
| C5 | C6 | C7 | O9 | 81.9° | 99.1° |
| C5 | C6 | C7 | O8 | 97.5° | 80.8° |
| C5 | C6 | N1 | H1 | 86.2° | 127.6° |
| C6 | C5 | C11 | H111 | 93.7° | 58.4° |
| C6 | C5 | C11 | H112 | 146.3° | 61.7° |
| C6 | C5 | C11 | H113 | 26.3° | 178.3° |
| C6 | C5 | C10 | H101 | 39.7° | 178.3° |
| C6 | C5 | C10 | H102 | 159.8° | 61.7° |
| C6 | C5 | C10 | H103 | 80.2° | 58.3° |
| C6 | C7 | O9 | O8 | 179.4° | 179.9° |
| C7 | C6 | N1 | H1 | 149.5° | 112.8° |
| C6 | C7 | O8 | H8 | 179.4° | 180.0° |
| O9 | C7 | C6 | H6 | 36.4° | 140.4° |
| O9 | C7 | O8 | H8 | 0.0° | 0.0° |
| O8 | C7 | C6 | H6 | 144.1° | 39.7° |
| H1 | N1 | C2 | H2 | 58.2° | 18.0° |
| H1 | N1 | C6 | H6 | 32.1° | 7.7° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
