BM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.84Å | 1.76Å | |
| S1 | C5 | sing | 1.84Å | 1.86Å | |
| C2 | C3 | sing | 1.56Å | 1.38Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | N4 | sing | 1.47Å | 1.52Å | |
| C3 | CA | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C5 | N4 | sing | 1.49Å | 1.47Å | |
| C5 | C12 | sing | 1.50Å | 1.51Å | |
| C5 | C13 | sing | 1.51Å | 1.58Å | |
| N4 | C6 | sing | 1.34Å | 1.40Å | |
| C6 | OE | doub | 1.22Å | 1.21Å | |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| CA | OB | doub | 1.21Å | 1.21Å | |
| CA | OC | sing | 1.34Å | 1.34Å | |
| OC | CD | sing | 1.45Å | 1.43Å | |
| CD | HD1 | sing | 1.09Å | 1.12Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| CD | HD3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 93.1° | 98.0° |
| S1 | C2 | C3 | 104.4° | 101.0° |
| S1 | C2 | H21 | 114.1° | 111.1° |
| S1 | C2 | H22 | 114.2° | 111.1° |
| S1 | C5 | N4 | 100.1° | 100.0° |
| S1 | C5 | C12 | 113.3° | 110.9° |
| S1 | C5 | C13 | 114.8° | 112.8° |
| C3 | C2 | H21 | 114.1° | 111.2° |
| C3 | C2 | H22 | 114.1° | 111.1° |
| C2 | C3 | N4 | 103.0° | 109.4° |
| C2 | C3 | CA | 128.5° | 109.4° |
| C2 | C3 | H3 | 104.2° | 109.5° |
| H21 | C2 | H22 | 96.4° | 111.0° |
| N4 | C3 | CA | 117.4° | 109.5° |
| N4 | C3 | H3 | 120.5° | 109.5° |
| C3 | N4 | C5 | 103.5° | 109.4° |
| C3 | N4 | C6 | 131.2° | 143.5° |
| CA | C3 | H3 | 82.3° | 109.5° |
| C3 | CA | OB | 124.9° | 119.9° |
| C3 | CA | OC | 111.5° | 120.0° |
| N4 | C5 | C12 | 102.0° | 105.8° |
| N4 | C5 | C13 | 113.9° | 113.1° |
| C5 | N4 | C6 | 111.2° | 107.0° |
| C12 | C5 | C13 | 111.6° | 113.3° |
| C5 | C12 | C7 | 109.0° | 106.2° |
| C5 | C12 | C11 | 131.0° | 133.6° |
| C5 | C13 | C14 | 119.9° | 120.1° |
| C5 | C13 | C18 | 122.1° | 119.9° |
| N4 | C6 | OE | 125.8° | 125.0° |
| N4 | C6 | C7 | 105.8° | 110.0° |
| OE | C6 | C7 | 128.4° | 125.0° |
| C6 | C7 | C12 | 109.1° | 108.2° |
| C6 | C7 | C8 | 130.4° | 132.4° |
| C12 | C7 | C8 | 120.5° | 119.4° |
| C7 | C12 | C11 | 119.9° | 120.2° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| C7 | C8 | H81 | 120.1° | 120.1° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C9 | C8 | H81 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.3° |
| C8 | C9 | H91 | 120.1° | 119.9° |
| C10 | C9 | H91 | 120.2° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.1° |
| C9 | C10 | H101 | 119.8° | 119.9° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.1° | 119.9° |
| C14 | C13 | C18 | 118.0° | 120.0° |
| C13 | C14 | C15 | 122.7° | 120.0° |
| C13 | C14 | H141 | 119.3° | 119.9° |
| C13 | C18 | C17 | 120.3° | 120.0° |
| C13 | C18 | H181 | 119.9° | 120.0° |
| C15 | C14 | H141 | 118.0° | 120.0° |
| C14 | C15 | C16 | 118.0° | 120.0° |
| C14 | C15 | H151 | 120.9° | 120.0° |
| C16 | C15 | H151 | 121.1° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C15 | C16 | H161 | 119.5° | 120.0° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | H171 | 119.8° | 119.9° |
| C18 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | H181 | 119.9° | 120.0° |
| OB | CA | OC | 123.6° | 120.0° |
| CA | OC | CD | 111.4° | 120.0° |
| OC | CD | HD1 | 111.4° | 109.5° |
| OC | CD | HD2 | 111.5° | 109.5° |
| OC | CD | HD3 | 111.5° | 109.4° |
| HD1 | CD | HD2 | 111.4° | 109.5° |
| HD1 | CD | HD3 | 111.5° | 109.4° |
| HD2 | CD | HD3 | 98.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.3° | 118.0° |
| S1 | C2 | C3 | H22 | 125.3° | 117.9° |
| S1 | C2 | H21 | H22 | 120.1° | 124.2° |
| S1 | C2 | C3 | N4 | 51.1° | 29.0° |
| S1 | C2 | C3 | CA | 166.9° | 149.0° |
| S1 | C2 | C3 | H3 | 75.5° | 91.0° |
| C2 | S1 | C5 | N4 | 13.7° | 23.2° |
| C2 | S1 | C5 | C12 | 121.6° | 134.5° |
| C2 | S1 | C5 | C13 | 108.6° | 97.2° |
| C5 | S1 | C2 | C3 | 22.3° | 2.4° |
| C5 | S1 | C2 | H21 | 147.5° | 115.6° |
| C5 | S1 | C2 | H22 | 103.0° | 120.3° |
| S1 | C5 | N4 | C3 | 43.1° | 44.8° |
| S1 | C5 | N4 | C12 | 116.6° | 115.3° |
| S1 | C5 | N4 | C13 | 123.0° | 120.2° |
| S1 | C5 | C12 | C13 | 131.4° | 128.0° |
| S1 | C5 | N4 | C6 | 101.9° | 132.1° |
| S1 | C5 | C12 | C7 | 100.9° | 118.6° |
| S1 | C5 | C12 | C11 | 82.2° | 62.2° |
| S1 | C5 | C13 | C14 | 134.3° | 31.1° |
| S1 | C5 | C13 | C18 | 44.8° | 148.7° |
| C3 | C2 | H21 | H22 | 120.0° | 124.1° |
| C2 | C3 | N4 | CA | 147.1° | 120.0° |
| C2 | C3 | N4 | H3 | 115.4° | 120.0° |
| C2 | C3 | CA | H3 | 102.0° | 120.0° |
| C2 | C3 | N4 | C5 | 64.8° | 51.5° |
| C2 | C3 | N4 | C6 | 70.0° | 123.4° |
| C2 | C3 | CA | OB | 54.9° | 119.3° |
| C2 | C3 | CA | OC | 125.3° | 60.7° |
| H21 | C2 | C3 | N4 | 176.4° | 89.0° |
| H21 | C2 | C3 | CA | 41.6° | 31.0° |
| H21 | C2 | C3 | H3 | 49.8° | 151.0° |
| H22 | C2 | C3 | N4 | 74.1° | 146.9° |
| H22 | C2 | C3 | CA | 67.9° | 93.1° |
| H22 | C2 | C3 | H3 | 159.3° | 26.9° |
| N4 | C3 | CA | H3 | 120.5° | 120.0° |
| C3 | N4 | C5 | C6 | 145.0° | 176.9° |
| C3 | N4 | C5 | C12 | 159.8° | 160.0° |
| C3 | N4 | C5 | C13 | 79.9° | 75.4° |
| C3 | N4 | C6 | OE | 29.0° | 20.9° |
| C3 | N4 | C6 | C7 | 150.1° | 159.0° |
| N4 | C3 | CA | OB | 167.6° | 0.7° |
| N4 | C3 | CA | OC | 12.2° | 179.3° |
| CA | C3 | N4 | C5 | 148.1° | 171.5° |
| CA | C3 | N4 | C6 | 77.2° | 3.4° |
| C3 | CA | OB | OC | 179.8° | 180.0° |
| C3 | CA | OC | CD | 107.9° | 180.0° |
| H3 | C3 | N4 | C5 | 50.6° | 68.4° |
| H3 | C3 | N4 | C6 | 174.7° | 116.7° |
| H3 | C3 | CA | OB | 47.2° | 120.7° |
| H3 | C3 | CA | OC | 132.7° | 59.2° |
| N4 | C5 | C12 | C13 | 121.9° | 124.5° |
| C5 | N4 | C6 | OE | 161.2° | 164.1° |
| C5 | N4 | C6 | C7 | 18.0° | 16.0° |
| N4 | C5 | C12 | C7 | 5.8° | 11.1° |
| N4 | C5 | C12 | C11 | 171.1° | 169.7° |
| N4 | C5 | C13 | C14 | 19.8° | 143.7° |
| N4 | C5 | C13 | C18 | 159.4° | 36.1° |
| C12 | C5 | N4 | C6 | 14.8° | 16.8° |
| C5 | C12 | C7 | C6 | 4.6° | 1.9° |
| C5 | C12 | C7 | C11 | 177.3° | 179.3° |
| C5 | C12 | C7 | C8 | 176.7° | 177.4° |
| C5 | C12 | C11 | C10 | 176.3° | 178.2° |
| C5 | C12 | C11 | H111 | 3.7° | 1.9° |
| C12 | C5 | C13 | C14 | 95.0° | 96.0° |
| C12 | C5 | C13 | C18 | 85.9° | 84.2° |
| C13 | C5 | N4 | C6 | 135.1° | 107.7° |
| C13 | C5 | C12 | C7 | 127.7° | 113.4° |
| C13 | C5 | C12 | C11 | 49.2° | 65.8° |
| C5 | C13 | C14 | C18 | 179.2° | 179.8° |
| C5 | C13 | C14 | C15 | 178.9° | 180.0° |
| C5 | C13 | C14 | H141 | 1.2° | 0.0° |
| C5 | C13 | C18 | C17 | 179.0° | 179.8° |
| C5 | C13 | C18 | H181 | 1.0° | 0.1° |
| N4 | C6 | OE | C7 | 179.0° | 179.9° |
| N4 | C6 | C7 | C12 | 13.7° | 9.1° |
| N4 | C6 | C7 | C8 | 167.8° | 171.6° |
| OE | C6 | C7 | C12 | 165.4° | 171.0° |
| OE | C6 | C7 | C8 | 13.1° | 8.3° |
| C6 | C7 | C12 | C8 | 178.7° | 179.4° |
| C6 | C7 | C12 | C11 | 178.1° | 178.7° |
| C6 | C7 | C8 | C9 | 178.0° | 179.1° |
| C6 | C7 | C8 | H81 | 2.1° | 0.9° |
| C12 | C7 | C8 | C9 | 0.3° | 1.7° |
| C12 | C7 | C8 | H81 | 179.6° | 178.3° |
| C7 | C12 | C11 | C10 | 0.4° | 0.9° |
| C7 | C12 | C11 | H111 | 179.6° | 179.0° |
| C8 | C7 | C12 | C11 | 0.6° | 1.9° |
| C7 | C8 | C9 | H81 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.5° |
| C7 | C8 | C9 | H91 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | H101 | 180.0° | 179.6° |
| C8 | C9 | C10 | H91 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C8 | C9 | C10 | H101 | 179.7° | 179.4° |
| H81 | C8 | C9 | C10 | 179.9° | 179.5° |
| H81 | C8 | C9 | H91 | 0.1° | 0.4° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | H111 | 179.9° | 179.8° |
| H91 | C9 | C10 | C11 | 179.7° | 179.4° |
| H91 | C9 | C10 | H101 | 0.3° | 0.7° |
| H101 | C10 | C11 | H111 | 0.1° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H151 | 179.9° | 179.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.4° |
| C14 | C13 | C18 | H181 | 179.8° | 179.9° |
| C18 | C13 | C14 | C15 | 0.3° | 0.2° |
| C18 | C13 | C14 | H141 | 179.7° | 179.8° |
| C13 | C18 | C17 | C16 | 0.0° | 0.3° |
| C13 | C18 | C17 | H181 | 180.0° | 179.7° |
| C13 | C18 | C17 | H171 | 179.9° | 179.7° |
| C14 | C15 | C16 | H151 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| H141 | C14 | C15 | C16 | 179.8° | 179.9° |
| H141 | C14 | C15 | H151 | 0.2° | 0.0° |
| C15 | C16 | C17 | H161 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| H151 | C15 | C16 | C17 | 179.9° | 180.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| H161 | C16 | C17 | C18 | 179.9° | 179.9° |
| H161 | C16 | C17 | H171 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| OB | CA | OC | CD | 71.9° | 0.0° |
| CA | OC | CD | HD1 | 179.9° | 180.0° |
| CA | OC | CD | HD2 | 54.8° | 59.9° |
| CA | OC | CD | HD3 | 54.7° | 60.1° |
| OC | CD | HD1 | HD2 | 125.2° | 120.0° |
| OC | CD | HD1 | HD3 | 125.3° | 119.9° |
| OC | CD | HD2 | HD3 | 117.4° | 120.0° |
| HD1 | CD | HD2 | HD3 | 117.4° | 120.0° |
