XM9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.37Å | 1.35Å | Aromatic |
| C01 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
| C01 | S05 | sing | 1.76Å | 1.83Å | |
| N02 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| N02 | C15 | sing | 1.46Å | 1.46Å | |
| N03 | N04 | sing | 1.29Å | 1.36Å | Aromatic |
| N04 | C07 | doub | 1.30Å | 1.33Å | Aromatic |
| S05 | C09 | sing | 1.81Å | 1.87Å | |
| C06 | N08 | sing | 1.35Å | 1.44Å | |
| C06 | O12 | doub | 1.22Å | 1.20Å | |
| C06 | C14 | sing | 1.48Å | 1.51Å | |
| N08 | C11 | sing | 1.40Å | 1.45Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C09 | C19 | sing | 1.53Å | 1.51Å | |
| C10 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.50Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.52Å | Aromatic |
| C14 | N20 | doub | 1.34Å | 1.50Å | Aromatic |
| C14 | C21 | sing | 1.38Å | 1.51Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| N20 | C23 | sing | 1.31Å | 1.47Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.50Å | Aromatic |
| C22 | C24 | sing | 1.42Å | 1.48Å | Aromatic |
| C22 | C26 | sing | 1.40Å | 1.56Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.53Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.56Å | Aromatic |
| C25 | C27 | doub | 1.36Å | 1.52Å | Aromatic |
| C26 | C28 | doub | 1.36Å | 1.53Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.52Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C01 | N03 | 107.1° | 107.1° |
| N02 | C01 | S05 | 127.8° | 126.5° |
| C01 | N02 | C07 | 109.1° | 105.7° |
| C01 | N02 | C15 | 125.2° | 127.1° |
| N03 | C01 | S05 | 125.0° | 126.4° |
| C01 | N03 | N04 | 108.2° | 109.8° |
| C01 | S05 | C09 | 109.5° | 100.0° |
| C07 | N02 | C15 | 125.7° | 127.2° |
| N02 | C07 | N04 | 106.9° | 107.4° |
| N02 | C07 | H071 | 126.6° | 126.3° |
| N02 | C15 | H153 | 109.5° | 109.5° |
| N02 | C15 | H152 | 109.5° | 109.5° |
| N02 | C15 | H151 | 109.5° | 109.5° |
| N03 | N04 | C07 | 108.6° | 110.1° |
| N04 | C07 | H071 | 126.6° | 126.3° |
| S05 | C09 | C10 | 103.9° | 109.5° |
| S05 | C09 | C19 | 110.7° | 109.5° |
| S05 | C09 | H091 | 108.5° | 109.5° |
| N08 | C06 | O12 | 127.1° | 120.0° |
| N08 | C06 | C14 | 108.5° | 120.0° |
| C06 | N08 | C11 | 123.3° | 120.0° |
| C06 | N08 | H081 | 118.3° | 120.0° |
| O12 | C06 | C14 | 124.4° | 120.0° |
| C06 | C14 | N20 | 116.1° | 119.3° |
| C06 | C14 | C21 | 121.8° | 119.3° |
| N08 | C11 | C13 | 118.9° | 120.1° |
| N08 | C11 | C18 | 118.7° | 120.1° |
| C11 | N08 | H081 | 118.4° | 120.0° |
| C10 | C09 | C19 | 107.2° | 109.5° |
| C09 | C10 | C13 | 123.8° | 120.0° |
| C09 | C10 | C16 | 116.4° | 120.0° |
| C10 | C09 | H091 | 113.0° | 109.5° |
| C19 | C09 | H091 | 113.2° | 109.5° |
| C09 | C19 | H193 | 109.5° | 109.5° |
| C09 | C19 | H191 | 109.4° | 109.4° |
| C09 | C19 | H192 | 109.4° | 109.4° |
| C13 | C10 | C16 | 119.8° | 120.1° |
| C10 | C13 | C11 | 119.1° | 119.9° |
| C10 | C13 | H131 | 120.4° | 120.1° |
| C10 | C16 | C17 | 120.7° | 120.1° |
| C10 | C16 | H161 | 119.6° | 120.0° |
| C13 | C11 | C18 | 122.3° | 119.8° |
| C11 | C13 | H131 | 120.4° | 120.0° |
| C11 | C18 | C17 | 118.8° | 120.0° |
| C11 | C18 | H181 | 120.6° | 120.0° |
| N20 | C14 | C21 | 122.1° | 121.4° |
| C14 | N20 | C23 | 119.6° | 122.7° |
| C14 | C21 | C22 | 117.8° | 118.5° |
| C14 | C21 | H211 | 121.1° | 120.7° |
| C16 | C17 | C18 | 119.2° | 120.1° |
| C17 | C16 | H161 | 119.6° | 119.9° |
| C16 | C17 | H171 | 120.4° | 119.9° |
| C18 | C17 | H171 | 120.4° | 120.0° |
| C17 | C18 | H181 | 120.6° | 120.0° |
| N20 | C23 | C24 | 119.1° | 120.2° |
| N20 | C23 | H231 | 120.5° | 119.9° |
| C21 | C22 | C24 | 120.6° | 118.3° |
| C21 | C22 | C26 | 118.5° | 122.1° |
| C22 | C21 | H211 | 121.1° | 120.8° |
| C24 | C22 | C26 | 121.0° | 119.6° |
| C22 | C24 | C23 | 120.9° | 118.9° |
| C22 | C24 | C25 | 120.5° | 119.3° |
| C22 | C26 | C28 | 118.7° | 119.5° |
| C22 | C26 | H261 | 120.6° | 120.2° |
| C23 | C24 | C25 | 118.6° | 121.9° |
| C24 | C23 | H231 | 120.4° | 119.9° |
| C24 | C25 | C27 | 118.7° | 119.6° |
| C24 | C25 | H251 | 120.7° | 120.2° |
| C25 | C27 | C28 | 120.9° | 121.1° |
| C27 | C25 | H251 | 120.6° | 120.2° |
| C25 | C27 | H271 | 119.6° | 119.5° |
| C26 | C28 | C27 | 120.3° | 120.9° |
| C28 | C26 | H261 | 120.7° | 120.3° |
| C26 | C28 | H281 | 119.9° | 119.5° |
| C28 | C27 | H271 | 119.6° | 119.4° |
| C27 | C28 | H281 | 119.8° | 119.5° |
| H153 | C15 | H152 | 109.5° | 109.4° |
| H153 | C15 | H151 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H193 | C19 | H191 | 109.5° | 109.4° |
| H193 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | N03 | S05 | 179.1° | 179.8° |
| C01 | N02 | C07 | C15 | 177.9° | 179.9° |
| N02 | C01 | N03 | N04 | 1.0° | 0.0° |
| C01 | N02 | C07 | N04 | 2.0° | 0.0° |
| N02 | C01 | S05 | C09 | 118.9° | 180.0° |
| C01 | N02 | C07 | H071 | 178.0° | 180.0° |
| C01 | N02 | C15 | H153 | 180.0° | 90.0° |
| C01 | N02 | C15 | H152 | 60.0° | 150.0° |
| C01 | N02 | C15 | H151 | 60.0° | 30.1° |
| N03 | C01 | N02 | C07 | 1.9° | 0.0° |
| N03 | C01 | N02 | C15 | 179.8° | 180.0° |
| C01 | N03 | N04 | C07 | 0.2° | 0.0° |
| N03 | C01 | S05 | C09 | 59.9° | 0.3° |
| S05 | C01 | N02 | C07 | 179.1° | 179.7° |
| S05 | C01 | N02 | C15 | 1.2° | 0.2° |
| S05 | C01 | N03 | N04 | 179.9° | 179.8° |
| C01 | S05 | C09 | C10 | 63.3° | 175.0° |
| C01 | S05 | C09 | C19 | 178.1° | 65.0° |
| C01 | S05 | C09 | H091 | 57.2° | 55.0° |
| N02 | C07 | N04 | N03 | 1.3° | 0.0° |
| N02 | C07 | N04 | H071 | 180.0° | 180.0° |
| C07 | N02 | C15 | H153 | 2.4° | 90.0° |
| C07 | N02 | C15 | H152 | 122.4° | 30.0° |
| C07 | N02 | C15 | H151 | 117.6° | 150.0° |
| C15 | N02 | C07 | N04 | 179.9° | 180.0° |
| C15 | N02 | C07 | H071 | 0.1° | 0.0° |
| N02 | C15 | H153 | H152 | 120.0° | 120.0° |
| N02 | C15 | H153 | H151 | 120.0° | 120.0° |
| N02 | C15 | H152 | H151 | 120.0° | 120.0° |
| N03 | N04 | C07 | H071 | 178.7° | 180.0° |
| S05 | C09 | C10 | C19 | 117.2° | 120.0° |
| S05 | C09 | C10 | H091 | 117.4° | 120.0° |
| S05 | C09 | C19 | H091 | 122.0° | 120.0° |
| S05 | C09 | C10 | C13 | 117.9° | 120.0° |
| S05 | C09 | C10 | C16 | 60.6° | 60.0° |
| S05 | C09 | C19 | H193 | 180.0° | 180.0° |
| S05 | C09 | C19 | H191 | 60.0° | 60.0° |
| S05 | C09 | C19 | H192 | 60.0° | 60.0° |
| N08 | C06 | O12 | C14 | 179.5° | 180.0° |
| C06 | N08 | C11 | H081 | 180.0° | 180.0° |
| C06 | N08 | C11 | C13 | 5.9° | 144.9° |
| C06 | N08 | C11 | C18 | 173.5° | 35.4° |
| N08 | C06 | C14 | N20 | 7.0° | 0.0° |
| N08 | C06 | C14 | C21 | 174.5° | 179.7° |
| O12 | C06 | N08 | C11 | 0.8° | 4.7° |
| O12 | C06 | C14 | N20 | 173.4° | 180.0° |
| O12 | C06 | C14 | C21 | 5.1° | 0.3° |
| O12 | C06 | N08 | H081 | 179.2° | 175.4° |
| C14 | C06 | N08 | C11 | 179.6° | 175.4° |
| C06 | C14 | N20 | C21 | 178.5° | 179.7° |
| C06 | C14 | N20 | C23 | 179.3° | 179.7° |
| C06 | C14 | C21 | C22 | 179.3° | 179.8° |
| C06 | C14 | C21 | H211 | 0.7° | 0.4° |
| C14 | C06 | N08 | H081 | 0.4° | 4.6° |
| N08 | C11 | C13 | C10 | 179.9° | 179.7° |
| N08 | C11 | C13 | C18 | 179.4° | 179.7° |
| N08 | C11 | C18 | C17 | 180.0° | 179.7° |
| N08 | C11 | C13 | H131 | 0.1° | 0.4° |
| N08 | C11 | C18 | H181 | 0.1° | 0.2° |
| C10 | C09 | C19 | H091 | 125.3° | 120.0° |
| C09 | C10 | C13 | C16 | 178.4° | 180.0° |
| C09 | C10 | C13 | C11 | 178.0° | 180.0° |
| C09 | C10 | C16 | C17 | 178.1° | 180.0° |
| C09 | C10 | C13 | H131 | 2.1° | 0.1° |
| C09 | C10 | C16 | H161 | 1.9° | 0.0° |
| C10 | C09 | C19 | H193 | 67.3° | 60.0° |
| C10 | C09 | C19 | H191 | 172.7° | 180.0° |
| C10 | C09 | C19 | H192 | 52.7° | 60.0° |
| C19 | C09 | C10 | C13 | 124.9° | 120.1° |
| C19 | C09 | C10 | C16 | 56.6° | 60.0° |
| C09 | C19 | H193 | H191 | 120.0° | 119.9° |
| C09 | C19 | H193 | H192 | 120.0° | 120.0° |
| C09 | C19 | H191 | H192 | 120.0° | 120.0° |
| C10 | C13 | C11 | H131 | 180.0° | 179.9° |
| C10 | C13 | C11 | C18 | 0.6° | 0.1° |
| C13 | C10 | C16 | C17 | 0.4° | 0.0° |
| C13 | C10 | C09 | H091 | 0.5° | 0.0° |
| C13 | C10 | C16 | H161 | 179.6° | 179.9° |
| C16 | C10 | C13 | C11 | 0.4° | 0.1° |
| C10 | C16 | C17 | H161 | 180.0° | 180.0° |
| C10 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C10 | C13 | H131 | 179.6° | 180.0° |
| C16 | C10 | C09 | H091 | 177.9° | 180.0° |
| C10 | C16 | C17 | H171 | 179.5° | 180.0° |
| C13 | C11 | C18 | C17 | 0.7° | 0.0° |
| C13 | C11 | C18 | H181 | 179.3° | 179.9° |
| C13 | C11 | N08 | H081 | 174.1° | 35.0° |
| C11 | C18 | C17 | C16 | 0.6° | 0.0° |
| C11 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C11 | C13 | H131 | 179.4° | 180.0° |
| C11 | C18 | C17 | H171 | 179.4° | 180.0° |
| C18 | C11 | N08 | H081 | 6.5° | 144.6° |
| N20 | C14 | C21 | C22 | 0.9° | 0.1° |
| C14 | N20 | C23 | C24 | 0.3° | 0.0° |
| N20 | C14 | C21 | H211 | 179.1° | 180.0° |
| C14 | N20 | C23 | H231 | 179.7° | 180.0° |
| C21 | C14 | N20 | C23 | 0.8° | 0.0° |
| C14 | C21 | C22 | H211 | 180.0° | 179.9° |
| C14 | C21 | C22 | C24 | 0.5° | 0.1° |
| C14 | C21 | C22 | C26 | 179.5° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.3° | 179.9° |
| C18 | C17 | C16 | H161 | 179.5° | 180.0° |
| N20 | C23 | C24 | C22 | 0.1° | 0.0° |
| N20 | C23 | C24 | H231 | 180.0° | 180.0° |
| N20 | C23 | C24 | C25 | 179.7° | 180.0° |
| C21 | C22 | C24 | C26 | 180.0° | 179.9° |
| C21 | C22 | C24 | C23 | 0.1° | 0.1° |
| C21 | C22 | C24 | C25 | 179.9° | 180.0° |
| C21 | C22 | C26 | C28 | 179.9° | 180.0° |
| C21 | C22 | C26 | H261 | 0.1° | 0.1° |
| C22 | C24 | C23 | C25 | 179.8° | 180.0° |
| C22 | C24 | C25 | C27 | 0.4° | 0.0° |
| C24 | C22 | C26 | C28 | 0.1° | 0.1° |
| C24 | C22 | C21 | H211 | 179.5° | 180.0° |
| C22 | C24 | C23 | H231 | 179.9° | 180.0° |
| C22 | C24 | C25 | H251 | 179.6° | 180.0° |
| C24 | C22 | C26 | H261 | 179.9° | 180.0° |
| C26 | C22 | C24 | C23 | 179.9° | 180.0° |
| C26 | C22 | C24 | C25 | 0.1° | 0.1° |
| C22 | C26 | C28 | H261 | 180.0° | 179.9° |
| C22 | C26 | C28 | C27 | 0.1° | 0.1° |
| C26 | C22 | C21 | H211 | 0.5° | 0.1° |
| C22 | C26 | C28 | H281 | 179.9° | 180.0° |
| C23 | C24 | C25 | C27 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 0.2° | 0.0° |
| C24 | C25 | C27 | H251 | 180.0° | 180.0° |
| C24 | C25 | C27 | C28 | 0.4° | 0.0° |
| C25 | C24 | C23 | H231 | 0.3° | 0.0° |
| C24 | C25 | C27 | H271 | 179.6° | 180.0° |
| C25 | C27 | C28 | C26 | 0.1° | 0.1° |
| C25 | C27 | C28 | H271 | 180.0° | 180.0° |
| C25 | C27 | C28 | H281 | 179.9° | 180.0° |
| C26 | C28 | C27 | H281 | 180.0° | 179.9° |
| C26 | C28 | C27 | H271 | 179.8° | 180.0° |
| C28 | C27 | C25 | H251 | 179.6° | 180.0° |
| C27 | C28 | C26 | H261 | 179.9° | 180.0° |
| H091 | C09 | C19 | H193 | 58.0° | 60.0° |
| H091 | C09 | C19 | H191 | 62.0° | 60.0° |
| H091 | C09 | C19 | H192 | 178.0° | 180.0° |
| H153 | C15 | H152 | H151 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 0.5° | 0.1° |
| H171 | C17 | C18 | H181 | 0.7° | 0.1° |
| H193 | C19 | H191 | H192 | 120.0° | 120.1° |
| H251 | C25 | C27 | H271 | 0.4° | 0.0° |
| H261 | C26 | C28 | H281 | 0.1° | 0.1° |
| H271 | C27 | C28 | H281 | 0.2° | 0.1° |
