9MT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C17 | trip | 1.14Å | 1.17Å | |
| C17 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | S | sing | 1.81Å | 1.79Å | |
| S | C14 | sing | 1.76Å | 1.79Å | |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C7 | doub | 1.42Å | 1.42Å | Aromatic |
| C12 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | O | sing | 1.36Å | 1.38Å | |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| O | C11 | sing | 1.43Å | 1.47Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | N | sing | 1.34Å | 1.35Å | Aromatic |
| N | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C17 | C16 | 172.8° | 179.9° |
| C17 | C16 | C15 | 102.5° | 109.5° |
| C17 | C16 | H161 | 111.2° | 109.5° |
| C17 | C16 | H162 | 111.2° | 109.5° |
| C16 | C15 | S | 109.5° | 109.5° |
| C15 | C16 | H161 | 111.2° | 109.5° |
| C15 | C16 | H162 | 111.2° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.4° | 109.5° |
| C15 | S | C14 | 104.9° | 100.0° |
| S | C15 | H151 | 109.5° | 109.5° |
| S | C15 | H152 | 109.5° | 109.5° |
| S | C14 | C13 | 121.1° | 121.0° |
| S | C14 | C4 | 122.8° | 121.1° |
| C13 | C14 | C4 | 115.9° | 117.9° |
| C14 | C13 | C12 | 122.1° | 121.3° |
| C14 | C13 | C7 | 120.4° | 118.9° |
| C14 | C4 | C5 | 120.7° | 119.7° |
| C14 | C4 | C3 | 122.8° | 120.1° |
| C12 | C13 | C7 | 117.4° | 119.8° |
| C13 | C12 | C10 | 119.2° | 119.5° |
| C13 | C12 | H12 | 120.4° | 120.2° |
| C13 | C7 | C8 | 123.1° | 119.2° |
| C13 | C7 | N | 120.5° | 120.0° |
| C12 | C10 | O | 122.9° | 119.8° |
| C12 | C10 | C9 | 121.3° | 120.5° |
| C10 | C12 | H12 | 120.4° | 120.3° |
| O | C10 | C9 | 115.7° | 119.7° |
| C10 | O | C11 | 117.5° | 117.0° |
| C10 | C9 | C8 | 121.5° | 121.0° |
| C10 | C9 | H9 | 119.2° | 119.5° |
| O | C11 | H111 | 109.5° | 109.5° |
| O | C11 | H112 | 109.5° | 109.5° |
| O | C11 | H113 | 109.4° | 109.4° |
| C9 | C8 | C7 | 117.3° | 120.0° |
| C8 | C9 | H9 | 119.2° | 119.5° |
| C9 | C8 | H8 | 121.3° | 120.1° |
| C8 | C7 | N | 116.2° | 120.8° |
| C7 | C8 | H8 | 121.4° | 120.0° |
| C7 | N | C5 | 120.5° | 121.7° |
| N | C5 | C6 | 114.8° | 119.0° |
| N | C5 | C4 | 121.8° | 121.9° |
| C6 | C5 | C4 | 123.4° | 119.1° |
| C5 | C6 | H61C | 109.5° | 109.5° |
| C5 | C6 | H62C | 109.5° | 109.5° |
| C5 | C6 | H63C | 109.5° | 109.5° |
| C5 | C4 | C3 | 116.5° | 120.2° |
| C4 | C3 | C2 | 110.3° | 109.5° |
| C4 | C3 | H31C | 109.3° | 109.5° |
| C4 | C3 | H32C | 109.3° | 109.5° |
| C3 | C2 | C1 | 116.2° | 109.5° |
| C2 | C3 | H31C | 109.3° | 109.4° |
| C2 | C3 | H32C | 109.3° | 109.5° |
| C3 | C2 | H21C | 107.8° | 109.5° |
| C3 | C2 | H22C | 107.8° | 109.5° |
| C2 | C1 | C | 108.1° | 109.5° |
| C1 | C2 | H21C | 107.8° | 109.5° |
| C1 | C2 | H22C | 107.8° | 109.5° |
| C2 | C1 | H11C | 109.8° | 109.5° |
| C2 | C1 | H12C | 109.8° | 109.4° |
| C | C1 | H11C | 109.8° | 109.5° |
| C | C1 | H12C | 109.8° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.4° |
| C1 | C | HC3 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C17 | C16 | C15 | 35.6° | 108.0° |
| N1 | C17 | C16 | H161 | 154.4° | 12.0° |
| N1 | C17 | C16 | H162 | 83.3° | 132.0° |
| C17 | C16 | C15 | H161 | 118.8° | 120.0° |
| C17 | C16 | C15 | H162 | 118.9° | 120.0° |
| C17 | C16 | C15 | S | 69.9° | 174.8° |
| C17 | C16 | H161 | H162 | 123.3° | 120.0° |
| C17 | C16 | C15 | H151 | 170.1° | 65.2° |
| C17 | C16 | C15 | H152 | 50.1° | 54.8° |
| C16 | C15 | S | H151 | 120.0° | 120.0° |
| C16 | C15 | S | H152 | 120.0° | 120.0° |
| C16 | C15 | S | C14 | 44.4° | 75.6° |
| C15 | C16 | H161 | H162 | 123.3° | 120.0° |
| C16 | C15 | H151 | H152 | 120.0° | 120.0° |
| C15 | S | C14 | C13 | 64.9° | 96.4° |
| C15 | S | C14 | C4 | 110.7° | 83.3° |
| S | C15 | C16 | H161 | 48.9° | 54.8° |
| S | C15 | C16 | H162 | 171.2° | 65.2° |
| S | C15 | H151 | H152 | 120.0° | 120.0° |
| S | C14 | C13 | C4 | 175.8° | 179.7° |
| S | C14 | C13 | C12 | 3.7° | 0.0° |
| S | C14 | C13 | C7 | 174.6° | 180.0° |
| S | C14 | C4 | C5 | 176.0° | 179.8° |
| S | C14 | C4 | C3 | 5.7° | 0.0° |
| C14 | S | C15 | H151 | 75.6° | 44.4° |
| C14 | S | C15 | H152 | 164.4° | 164.4° |
| C14 | C13 | C12 | C7 | 178.4° | 180.0° |
| C14 | C13 | C12 | C10 | 179.2° | 179.9° |
| C14 | C13 | C7 | C8 | 179.9° | 180.0° |
| C14 | C13 | C7 | N | 3.3° | 0.0° |
| C13 | C14 | C4 | C5 | 0.3° | 0.5° |
| C13 | C14 | C4 | C3 | 178.6° | 179.7° |
| C14 | C13 | C12 | H12 | 0.8° | 0.0° |
| C4 | C14 | C13 | C12 | 179.6° | 179.7° |
| C4 | C14 | C13 | C7 | 1.2° | 0.3° |
| C14 | C4 | C5 | N | 0.1° | 0.5° |
| C14 | C4 | C5 | C6 | 178.0° | 179.8° |
| C14 | C4 | C5 | C3 | 178.4° | 179.8° |
| C14 | C4 | C3 | C2 | 82.0° | 88.6° |
| C14 | C4 | C3 | H31C | 38.1° | 151.4° |
| C14 | C4 | C3 | H32C | 157.8° | 31.3° |
| C13 | C12 | C10 | H12 | 180.0° | 179.9° |
| C13 | C12 | C10 | O | 177.9° | 180.0° |
| C13 | C12 | C10 | C9 | 1.5° | 0.1° |
| C12 | C13 | C7 | C8 | 1.7° | 0.0° |
| C12 | C13 | C7 | N | 178.3° | 180.0° |
| C7 | C13 | C12 | C10 | 0.8° | 0.0° |
| C13 | C7 | C8 | C9 | 3.2° | 0.0° |
| C13 | C7 | C8 | N | 176.7° | 180.0° |
| C13 | C7 | N | C5 | 3.7° | 0.0° |
| C7 | C13 | C12 | H12 | 179.2° | 180.0° |
| C13 | C7 | C8 | H8 | 176.8° | 180.0° |
| C12 | C10 | O | C9 | 176.6° | 179.9° |
| C12 | C10 | O | C11 | 8.7° | 180.0° |
| C12 | C10 | C9 | C8 | 3.1° | 0.1° |
| C12 | C10 | C9 | H9 | 176.9° | 179.9° |
| O | C10 | C9 | C8 | 179.7° | 180.0° |
| O | C10 | C12 | H12 | 2.1° | 0.1° |
| O | C10 | C9 | H9 | 0.3° | 0.0° |
| C10 | O | C11 | H111 | 180.0° | 60.0° |
| C10 | O | C11 | H112 | 60.0° | 180.0° |
| C10 | O | C11 | H113 | 60.0° | 60.0° |
| C9 | C10 | O | C11 | 174.7° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 3.8° | 0.0° |
| C9 | C10 | C12 | H12 | 178.5° | 180.0° |
| C10 | C9 | C8 | H8 | 176.2° | 180.0° |
| O | C11 | H111 | H112 | 120.0° | 120.0° |
| O | C11 | H111 | H113 | 120.0° | 120.0° |
| O | C11 | H112 | H113 | 120.0° | 120.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N | 179.9° | 180.0° |
| C8 | C7 | N | C5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 176.2° | 180.0° |
| C7 | N | C5 | C6 | 179.8° | 180.0° |
| C7 | N | C5 | C4 | 2.1° | 0.3° |
| N | C7 | C8 | H8 | 0.1° | 0.0° |
| N | C5 | C6 | C4 | 178.1° | 179.7° |
| N | C5 | C4 | C3 | 178.3° | 179.7° |
| N | C5 | C6 | H61C | 0.0° | 90.0° |
| N | C5 | C6 | H62C | 120.0° | 150.0° |
| N | C5 | C6 | H63C | 120.0° | 30.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | H61C | H62C | 120.0° | 120.0° |
| C5 | C6 | H61C | H63C | 120.0° | 120.0° |
| C5 | C6 | H62C | H63C | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 96.3° | 91.2° |
| C4 | C5 | C6 | H61C | 178.1° | 89.8° |
| C4 | C5 | C6 | H62C | 58.1° | 30.2° |
| C4 | C5 | C6 | H63C | 61.9° | 150.3° |
| C5 | C4 | C3 | H31C | 143.5° | 28.8° |
| C5 | C4 | C3 | H32C | 23.8° | 148.9° |
| C4 | C3 | C2 | H31C | 120.2° | 120.0° |
| C4 | C3 | C2 | H32C | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 171.6° | 175.5° |
| C4 | C3 | H31C | H32C | 119.6° | 120.1° |
| C4 | C3 | C2 | H21C | 50.7° | 55.4° |
| C4 | C3 | C2 | H22C | 67.4° | 64.5° |
| C3 | C2 | C1 | H21C | 121.0° | 120.1° |
| C3 | C2 | C1 | H22C | 120.9° | 120.0° |
| C3 | C2 | C1 | C | 59.5° | 180.0° |
| C2 | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | C2 | H21C | H22C | 117.0° | 120.0° |
| C3 | C2 | C1 | H11C | 179.3° | 60.0° |
| C3 | C2 | C1 | H12C | 60.3° | 60.0° |
| C2 | C1 | C | H11C | 119.8° | 120.0° |
| C2 | C1 | C | H12C | 119.8° | 119.9° |
| C1 | C2 | C3 | H31C | 68.2° | 64.5° |
| C1 | C2 | C3 | H32C | 51.5° | 55.5° |
| C1 | C2 | H21C | H22C | 117.0° | 120.0° |
| C2 | C1 | H11C | H12C | 120.7° | 120.0° |
| C2 | C1 | C | HC1 | 180.0° | 60.0° |
| C2 | C1 | C | HC2 | 60.0° | 60.0° |
| C2 | C1 | C | HC3 | 60.0° | 180.0° |
| C | C1 | C2 | H21C | 61.4° | 59.9° |
| C | C1 | C2 | H22C | 179.5° | 60.0° |
| C | C1 | H11C | H12C | 120.6° | 120.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H161 | C16 | C15 | H151 | 71.1° | 174.8° |
| H161 | C16 | C15 | H152 | 168.9° | 65.3° |
| H162 | C16 | C15 | H151 | 51.2° | 54.9° |
| H162 | C16 | C15 | H152 | 68.8° | 174.8° |
| H9 | C9 | C8 | H8 | 3.8° | 0.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.1° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| H31C | C3 | C2 | H21C | 170.8° | 175.4° |
| H31C | C3 | C2 | H22C | 52.7° | 55.5° |
| H32C | C3 | C2 | H21C | 69.5° | 64.6° |
| H32C | C3 | C2 | H22C | 172.4° | 175.5° |
| H21C | C2 | C1 | H11C | 58.3° | 180.0° |
| H21C | C2 | C1 | H12C | 178.8° | 60.0° |
| H22C | C2 | C1 | H11C | 59.8° | 60.0° |
| H22C | C2 | C1 | H12C | 60.7° | 179.9° |
| H11C | C1 | C | HC1 | 60.2° | NaN° |
| H11C | C1 | C | HC2 | 179.8° | 60.0° |
| H11C | C1 | C | HC3 | 59.8° | 60.0° |
| H12C | C1 | C | HC1 | 60.2° | 59.9° |
| H12C | C1 | C | HC2 | 59.8° | 180.0° |
| H12C | C1 | C | HC3 | 179.7° | 60.1° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
