BM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.84Å | 1.77Å | |
| S1 | C5 | sing | 1.84Å | 1.84Å | |
| C2 | C3 | sing | 1.55Å | 1.39Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C5 | N4 | sing | 1.49Å | 1.46Å | |
| C5 | C12 | sing | 1.50Å | 1.50Å | |
| C5 | C13 | sing | 1.50Å | 1.55Å | |
| N4 | C6 | sing | 1.35Å | 1.40Å | |
| C6 | OE | doub | 1.22Å | 1.21Å | |
| C6 | C7 | sing | 1.48Å | 1.45Å | |
| C7 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | 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 | CA | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.11Å | |
| CA | HA3 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 93.1° | 98.1° |
| S1 | C2 | C3 | 109.9° | 100.9° |
| S1 | C2 | H21 | 112.0° | 111.2° |
| S1 | C2 | H22 | 112.0° | 111.1° |
| S1 | C5 | N4 | 102.2° | 100.1° |
| S1 | C5 | C12 | 112.9° | 110.3° |
| S1 | C5 | C13 | 111.7° | 113.1° |
| C3 | C2 | H21 | 112.0° | 111.1° |
| C3 | C2 | H22 | 112.0° | 111.2° |
| C2 | C3 | N4 | 106.2° | 109.9° |
| C2 | C3 | H31 | 113.4° | 109.4° |
| C2 | C3 | H32 | 113.5° | 109.4° |
| H21 | C2 | H22 | 98.4° | 111.0° |
| N4 | C3 | H31 | 113.4° | 109.4° |
| N4 | C3 | H32 | 113.4° | 109.4° |
| C3 | N4 | C5 | 112.9° | 109.4° |
| C3 | N4 | C6 | 121.8° | 144.2° |
| H31 | C3 | H32 | 97.1° | 109.3° |
| N4 | C5 | C12 | 102.9° | 106.0° |
| N4 | C5 | C13 | 116.3° | 113.4° |
| C5 | N4 | C6 | 111.8° | 106.4° |
| C12 | C5 | C13 | 110.5° | 113.0° |
| C5 | C12 | C7 | 109.1° | 105.4° |
| C5 | C12 | C11 | 130.5° | 134.7° |
| C5 | C13 | C14 | 120.2° | 120.1° |
| C5 | C13 | C18 | 120.9° | 120.0° |
| N4 | C6 | OE | 126.4° | 125.1° |
| N4 | C6 | C7 | 105.8° | 109.7° |
| OE | C6 | C7 | 127.9° | 125.2° |
| C6 | C7 | C12 | 109.4° | 108.2° |
| C6 | C7 | C8 | 130.1° | 132.6° |
| C12 | C7 | C8 | 120.5° | 119.2° |
| C7 | C12 | C11 | 120.2° | 119.9° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H81 | 120.0° | 120.1° |
| C12 | C11 | C10 | 119.6° | 120.5° |
| C12 | C11 | H111 | 120.8° | 119.5° |
| C9 | C8 | H81 | 120.5° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C8 | C9 | H91 | 119.7° | 119.9° |
| C10 | C9 | H91 | 120.0° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.2° |
| C9 | C10 | H101 | 120.4° | 119.9° |
| C11 | C10 | H101 | 119.6° | 119.8° |
| C10 | C11 | H111 | 119.6° | 120.0° |
| C14 | C13 | C18 | 118.9° | 120.0° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | H141 | 119.4° | 120.0° |
| C13 | C18 | C17 | 120.4° | 120.0° |
| C13 | C18 | H181 | 119.9° | 120.0° |
| C15 | C14 | H141 | 119.2° | 120.0° |
| C14 | C15 | CA | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| CA | C15 | C16 | 120.8° | 120.0° |
| C15 | CA | HA1 | 120.1° | 109.5° |
| C15 | CA | HA2 | 108.4° | 109.5° |
| C15 | CA | HA3 | 108.4° | 109.5° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| HA1 | CA | HA2 | 108.4° | 109.5° |
| HA1 | CA | HA3 | 108.4° | 109.4° |
| HA2 | CA | HA3 | 101.5° | 109.4° |
| C17 | C16 | H161 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.2° | 117.9° |
| S1 | C2 | C3 | H22 | 125.2° | 117.9° |
| S1 | C2 | H21 | H22 | 118.0° | 124.2° |
| S1 | C2 | C3 | N4 | 33.8° | 28.7° |
| S1 | C2 | C3 | H31 | 91.5° | 91.4° |
| S1 | C2 | C3 | H32 | 159.0° | 148.9° |
| C2 | S1 | C5 | N4 | 9.6° | 22.8° |
| C2 | S1 | C5 | C12 | 119.4° | 134.1° |
| C2 | S1 | C5 | C13 | 115.4° | 98.2° |
| C5 | S1 | C2 | C3 | 14.5° | 2.4° |
| C5 | S1 | C2 | H21 | 139.7° | 120.3° |
| C5 | S1 | C2 | H22 | 110.8° | 115.5° |
| S1 | C5 | N4 | C3 | 31.5° | 44.0° |
| S1 | C5 | N4 | C12 | 117.2° | 114.7° |
| S1 | C5 | N4 | C13 | 121.9° | 120.8° |
| S1 | C5 | C12 | C13 | 125.8° | 127.7° |
| S1 | C5 | N4 | C6 | 110.2° | 135.2° |
| S1 | C5 | C12 | C7 | 108.9° | 119.7° |
| S1 | C5 | C12 | C11 | 76.7° | 59.2° |
| S1 | C5 | C13 | C14 | 132.1° | 30.9° |
| S1 | C5 | C13 | C18 | 49.6° | 149.0° |
| C3 | C2 | H21 | H22 | 118.0° | 124.2° |
| C2 | C3 | N4 | H31 | 125.2° | 120.2° |
| C2 | C3 | N4 | H32 | 125.3° | 120.1° |
| C2 | C3 | H31 | H32 | 119.4° | 119.8° |
| C2 | C3 | N4 | C5 | 44.2° | 50.9° |
| C2 | C3 | N4 | C6 | 93.1° | 127.8° |
| H21 | C2 | C3 | N4 | 159.0° | 146.7° |
| H21 | C2 | C3 | H31 | 33.8° | 26.5° |
| H21 | C2 | C3 | H32 | 75.8° | 93.2° |
| H22 | C2 | C3 | N4 | 91.5° | 89.2° |
| H22 | C2 | C3 | H31 | 143.3° | 150.7° |
| H22 | C2 | C3 | H32 | 33.7° | 30.9° |
| N4 | C3 | H31 | H32 | 119.3° | 119.7° |
| C3 | N4 | C5 | C6 | 141.7° | 179.2° |
| C3 | N4 | C5 | C12 | 148.7° | 158.6° |
| C3 | N4 | C5 | C13 | 90.4° | 76.8° |
| C3 | N4 | C6 | OE | 32.1° | 22.0° |
| C3 | N4 | C6 | C7 | 148.4° | 157.9° |
| H31 | C3 | N4 | C5 | 81.0° | 69.3° |
| H31 | C3 | N4 | C6 | 141.7° | 112.1° |
| H32 | C3 | N4 | C5 | 169.5° | 171.0° |
| H32 | C3 | N4 | C6 | 32.2° | 7.6° |
| N4 | C5 | C12 | C13 | 124.8° | 124.8° |
| C5 | N4 | C6 | OE | 169.8° | 159.3° |
| C5 | N4 | C6 | C7 | 10.7° | 20.7° |
| N4 | C5 | C12 | C7 | 0.5° | 12.2° |
| N4 | C5 | C12 | C11 | 173.9° | 166.7° |
| N4 | C5 | C13 | C14 | 15.4° | 144.0° |
| N4 | C5 | C13 | C18 | 166.3° | 35.9° |
| C12 | C5 | N4 | C6 | 7.1° | 20.5° |
| C5 | C12 | C7 | C6 | 5.9° | 0.3° |
| C5 | C12 | C7 | C11 | 175.1° | 179.1° |
| C5 | C12 | C7 | C8 | 174.8° | 178.4° |
| C5 | C12 | C11 | C10 | 173.4° | 179.5° |
| C5 | C12 | C11 | H111 | 6.5° | 0.0° |
| C12 | C5 | C13 | C14 | 101.3° | 95.4° |
| C12 | C5 | C13 | C18 | 77.0° | 84.7° |
| C13 | C5 | N4 | C6 | 128.0° | 104.0° |
| C13 | C5 | C12 | C7 | 125.2° | 112.6° |
| C13 | C5 | C12 | C11 | 49.1° | 68.5° |
| C5 | C13 | C14 | C18 | 178.3° | 179.9° |
| C5 | C13 | C14 | C15 | 178.3° | 179.6° |
| C5 | C13 | C14 | H141 | 1.6° | 0.2° |
| C5 | C13 | C18 | C17 | 178.1° | 179.9° |
| C5 | C13 | C18 | H181 | 1.8° | 0.0° |
| N4 | C6 | OE | C7 | 179.4° | 179.9° |
| N4 | C6 | C7 | C12 | 10.1° | 13.3° |
| N4 | C6 | C7 | C8 | 170.7° | 168.3° |
| OE | C6 | C7 | C12 | 170.4° | 166.8° |
| OE | C6 | C7 | C8 | 8.8° | 11.6° |
| C6 | C7 | C12 | C8 | 179.3° | 178.6° |
| C6 | C7 | C12 | C11 | 179.0° | 178.8° |
| C6 | C7 | C8 | C9 | 179.1° | 179.9° |
| C6 | C7 | C8 | H81 | 1.0° | 0.2° |
| C12 | C7 | C8 | C9 | 0.0° | 1.9° |
| C12 | C7 | C8 | H81 | 179.9° | 178.0° |
| C7 | C12 | C11 | C10 | 0.4° | 1.8° |
| C7 | C12 | C11 | H111 | 179.6° | 178.7° |
| C8 | C7 | C12 | C11 | 0.3° | 2.6° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | C9 | H91 | 179.9° | 179.6° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 179.5° |
| C12 | C11 | C10 | H101 | 179.6° | 179.8° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.4° |
| C8 | C9 | C10 | H101 | 179.9° | 179.5° |
| H81 | C8 | C9 | C10 | 180.0° | 179.5° |
| H81 | C8 | C9 | H91 | 0.1° | 0.5° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C9 | C10 | C11 | H111 | 179.7° | 179.8° |
| H91 | C9 | C10 | C11 | 179.9° | 179.6° |
| H91 | C9 | C10 | H101 | 0.1° | 0.5° |
| H101 | C10 | C11 | H111 | 0.4° | 0.3° |
| C13 | C14 | C15 | H141 | 179.9° | 179.5° |
| C13 | C14 | C15 | CA | 179.8° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.5° |
| C14 | C13 | C18 | C17 | 0.2° | 0.2° |
| C14 | C13 | C18 | H181 | 179.9° | 179.9° |
| C18 | C13 | C14 | C15 | 0.0° | 0.5° |
| C18 | C13 | C14 | H141 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | H181 | 179.9° | 179.9° |
| C13 | C18 | C17 | H171 | 179.7° | 179.9° |
| C14 | C15 | CA | C16 | 179.9° | 179.7° |
| C14 | C15 | CA | HA1 | 180.0° | 90.3° |
| C14 | C15 | CA | HA2 | 54.7° | 29.7° |
| C14 | C15 | CA | HA3 | 54.7° | 149.7° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| H141 | C14 | C15 | CA | 0.3° | 0.3° |
| H141 | C14 | C15 | C16 | 179.8° | 180.0° |
| C15 | CA | HA1 | HA2 | 125.4° | 120.0° |
| C15 | CA | HA1 | HA3 | 125.2° | 120.0° |
| C15 | CA | HA2 | HA3 | 114.1° | 120.0° |
| CA | C15 | C16 | C17 | 179.8° | 180.0° |
| CA | C15 | C16 | H161 | 0.2° | 0.0° |
| C16 | C15 | CA | HA1 | 0.2° | 90.0° |
| C16 | C15 | CA | HA2 | 125.2° | 150.0° |
| C16 | C15 | CA | HA3 | 125.4° | 30.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| HA1 | CA | HA2 | HA3 | 114.0° | 119.9° |
| C16 | C17 | C18 | H171 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.8° | 179.9° |
| H161 | C16 | C17 | C18 | 179.9° | 180.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
