XM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.37Å | 1.34Å | Aromatic |
| C01 | N03 | doub | 1.31Å | 1.31Å | Aromatic |
| C01 | S05 | sing | 1.76Å | 1.81Å | |
| N02 | C07 | sing | 1.37Å | 1.33Å | Aromatic |
| N02 | C15 | sing | 1.46Å | 1.45Å | |
| N03 | N04 | sing | 1.29Å | 1.34Å | Aromatic |
| N04 | C07 | doub | 1.30Å | 1.32Å | Aromatic |
| S05 | C09 | sing | 1.81Å | 1.82Å | |
| C06 | N08 | sing | 1.35Å | 1.44Å | |
| C06 | O12 | doub | 1.22Å | 1.19Å | |
| C06 | C14 | sing | 1.48Å | 1.52Å | |
| N08 | C11 | sing | 1.40Å | 1.44Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C09 | C19 | sing | 1.53Å | 1.52Å | |
| C10 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.52Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.52Å | Aromatic |
| C14 | C20 | doub | 1.40Å | 1.53Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.52Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.52Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.53Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.52Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 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 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | 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 | 108.0° | 107.1° |
| N02 | C01 | S05 | 127.0° | 126.5° |
| C01 | N02 | C07 | 107.7° | 105.7° |
| C01 | N02 | C15 | 126.5° | 127.1° |
| N03 | C01 | S05 | 125.0° | 126.4° |
| C01 | N03 | N04 | 108.3° | 109.8° |
| C01 | S05 | C09 | 105.6° | 100.0° |
| C07 | N02 | C15 | 125.8° | 127.2° |
| N02 | C07 | N04 | 108.3° | 107.3° |
| N02 | C07 | H071 | 125.8° | 126.3° |
| N02 | C15 | H153 | 109.5° | 109.5° |
| N02 | C15 | H152 | 109.5° | 109.4° |
| N02 | C15 | H151 | 109.4° | 109.5° |
| N03 | N04 | C07 | 107.7° | 110.1° |
| N04 | C07 | H071 | 125.8° | 126.4° |
| S05 | C09 | C10 | 104.0° | 109.5° |
| S05 | C09 | C19 | 110.6° | 109.5° |
| S05 | C09 | H091 | 107.9° | 109.5° |
| N08 | C06 | O12 | 123.5° | 120.0° |
| N08 | C06 | C14 | 114.0° | 120.0° |
| C06 | N08 | C11 | 126.4° | 120.0° |
| C06 | N08 | H081 | 116.8° | 120.0° |
| O12 | C06 | C14 | 122.5° | 120.0° |
| C06 | C14 | C20 | 117.9° | 120.2° |
| C06 | C14 | C21 | 121.8° | 120.1° |
| N08 | C11 | C13 | 123.4° | 120.0° |
| N08 | C11 | C18 | 115.5° | 120.1° |
| C11 | N08 | H081 | 116.9° | 120.0° |
| C10 | C09 | C19 | 110.6° | 109.4° |
| C09 | C10 | C13 | 122.1° | 119.9° |
| C09 | C10 | C16 | 117.3° | 120.0° |
| C10 | C09 | H091 | 111.7° | 109.5° |
| C19 | C09 | H091 | 111.6° | 109.4° |
| C09 | C19 | H191 | 109.5° | 109.5° |
| C09 | C19 | H192 | 109.5° | 109.5° |
| C09 | C19 | H193 | 109.5° | 109.5° |
| C13 | C10 | C16 | 120.5° | 120.1° |
| C10 | C13 | C11 | 118.9° | 119.9° |
| C10 | C13 | H131 | 120.6° | 120.1° |
| C10 | C16 | C17 | 120.5° | 120.2° |
| C10 | C16 | H161 | 119.8° | 119.9° |
| C13 | C11 | C18 | 121.1° | 119.9° |
| C11 | C13 | H131 | 120.5° | 120.0° |
| C11 | C18 | C17 | 120.0° | 119.9° |
| C11 | C18 | H181 | 120.0° | 120.1° |
| C20 | C14 | C21 | 120.4° | 119.7° |
| C14 | C20 | C23 | 120.4° | 119.9° |
| C14 | C20 | H201 | 119.8° | 120.1° |
| C14 | C21 | C22 | 119.2° | 119.9° |
| C14 | C21 | H211 | 120.4° | 120.1° |
| C16 | C17 | C18 | 119.1° | 120.1° |
| C17 | C16 | H161 | 119.8° | 119.9° |
| C16 | C17 | H171 | 120.4° | 119.9° |
| C18 | C17 | H171 | 120.5° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C20 | C23 | C24 | 119.4° | 120.1° |
| C23 | C20 | H201 | 119.8° | 120.1° |
| C20 | C23 | H231 | 120.3° | 119.9° |
| C21 | C22 | C24 | 120.7° | 120.1° |
| C22 | C21 | H211 | 120.4° | 120.0° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| C22 | C24 | C23 | 120.0° | 120.3° |
| C24 | C22 | H221 | 119.6° | 119.9° |
| C22 | C24 | H241 | 120.0° | 119.8° |
| C24 | C23 | H231 | 120.3° | 119.9° |
| C23 | C24 | H241 | 120.0° | 119.9° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | N03 | S05 | 179.5° | 179.7° |
| C01 | N02 | C07 | C15 | 179.9° | 179.9° |
| N02 | C01 | N03 | N04 | 0.3° | 0.0° |
| C01 | N02 | C07 | N04 | 0.2° | 0.0° |
| N02 | C01 | S05 | C09 | 111.0° | 180.0° |
| C01 | N02 | C07 | H071 | 179.8° | 180.0° |
| C01 | N02 | C15 | H153 | 180.0° | 90.0° |
| C01 | N02 | C15 | H152 | 60.0° | 150.0° |
| C01 | N02 | C15 | H151 | 60.0° | 30.0° |
| N03 | C01 | N02 | C07 | 0.3° | 0.0° |
| N03 | C01 | N02 | C15 | 179.6° | 180.0° |
| C01 | N03 | N04 | C07 | 0.2° | 0.0° |
| N03 | C01 | S05 | C09 | 68.4° | 0.3° |
| S05 | C01 | N02 | C07 | 179.7° | 179.7° |
| S05 | C01 | N02 | C15 | 0.2° | 0.3° |
| S05 | C01 | N03 | N04 | 179.8° | 179.7° |
| C01 | S05 | C09 | C10 | 65.5° | 175.0° |
| C01 | S05 | C09 | C19 | 175.7° | 65.0° |
| C01 | S05 | C09 | H091 | 53.3° | 55.0° |
| N02 | C07 | N04 | N03 | 0.0° | 0.0° |
| N02 | C07 | N04 | H071 | 180.0° | 180.0° |
| C07 | N02 | C15 | H153 | 0.1° | 90.0° |
| C07 | N02 | C15 | H152 | 119.9° | 29.9° |
| C07 | N02 | C15 | H151 | 120.1° | 149.9° |
| C15 | N02 | C07 | N04 | 179.7° | 179.9° |
| C15 | N02 | C07 | H071 | 0.3° | 0.0° |
| N02 | C15 | H153 | H152 | 120.0° | 120.0° |
| N02 | C15 | H153 | H151 | 120.0° | 120.1° |
| N02 | C15 | H152 | H151 | 120.0° | 120.0° |
| N03 | N04 | C07 | H071 | 180.0° | 180.0° |
| S05 | C09 | C10 | C19 | 118.8° | 120.0° |
| S05 | C09 | C10 | H091 | 116.2° | 120.1° |
| S05 | C09 | C19 | H091 | 120.2° | 120.1° |
| S05 | C09 | C10 | C13 | 112.6° | 120.0° |
| S05 | C09 | C10 | C16 | 65.0° | 60.0° |
| S05 | C09 | C19 | H191 | 180.0° | 60.0° |
| S05 | C09 | C19 | H192 | 60.0° | 180.0° |
| S05 | C09 | C19 | H193 | 60.0° | 60.0° |
| N08 | C06 | O12 | C14 | 179.0° | 179.9° |
| C06 | N08 | C11 | H081 | 180.0° | 179.8° |
| C06 | N08 | C11 | C13 | 17.2° | 33.4° |
| C06 | N08 | C11 | C18 | 162.4° | 146.9° |
| N08 | C06 | C14 | C20 | 5.3° | 180.0° |
| N08 | C06 | C14 | C21 | 174.9° | 0.4° |
| O12 | C06 | N08 | C11 | 0.1° | 5.2° |
| O12 | C06 | C14 | C20 | 173.8° | 0.1° |
| O12 | C06 | C14 | C21 | 6.0° | 179.7° |
| O12 | C06 | N08 | H081 | 179.9° | 174.7° |
| C14 | C06 | N08 | C11 | 179.2° | 174.7° |
| C06 | C14 | C20 | C21 | 179.9° | 179.6° |
| C06 | C14 | C20 | C23 | 179.8° | 179.7° |
| C06 | C14 | C21 | C22 | 179.9° | 179.7° |
| C06 | C14 | C20 | H201 | 0.2° | 0.4° |
| C06 | C14 | C21 | H211 | 0.1° | 0.3° |
| C14 | C06 | N08 | H081 | 0.8° | 5.4° |
| N08 | C11 | C13 | C10 | 179.2° | 179.7° |
| N08 | C11 | C13 | C18 | 179.5° | 179.7° |
| N08 | C11 | C18 | C17 | 179.6° | 179.7° |
| N08 | C11 | C13 | H131 | 0.8° | 0.3° |
| N08 | C11 | C18 | H181 | 0.4° | 0.3° |
| C10 | C09 | C19 | H091 | 125.0° | 119.9° |
| C09 | C10 | C13 | C16 | 177.5° | 180.0° |
| C09 | C10 | C13 | C11 | 178.3° | 179.9° |
| C09 | C10 | C16 | C17 | 178.5° | 179.9° |
| C09 | C10 | C13 | H131 | 1.7° | 0.0° |
| C09 | C10 | C16 | H161 | 1.4° | 0.0° |
| C10 | C09 | C19 | H191 | 65.3° | 60.0° |
| C10 | C09 | C19 | H192 | 174.7° | 60.0° |
| C10 | C09 | C19 | H193 | 54.7° | 180.0° |
| C19 | C09 | C10 | C13 | 128.5° | 120.0° |
| C19 | C09 | C10 | C16 | 53.9° | 60.1° |
| C09 | C19 | H191 | H192 | 120.0° | 120.1° |
| C09 | C19 | H191 | H193 | 120.0° | 120.0° |
| C09 | C19 | H192 | H193 | 120.0° | 120.0° |
| C10 | C13 | C11 | H131 | 180.0° | 180.0° |
| C10 | C13 | C11 | C18 | 0.3° | 0.0° |
| C13 | C10 | C16 | C17 | 0.9° | 0.0° |
| C13 | C10 | C09 | H091 | 3.5° | 0.1° |
| C13 | C10 | C16 | H161 | 179.1° | 180.0° |
| C16 | C10 | C13 | C11 | 0.8° | 0.0° |
| C10 | C16 | C17 | H161 | 180.0° | 179.9° |
| C10 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C10 | C13 | H131 | 179.2° | 180.0° |
| C16 | C10 | C09 | H091 | 178.9° | 180.0° |
| C10 | C16 | C17 | H171 | 179.4° | 180.0° |
| C13 | C11 | C18 | C17 | 0.0° | 0.0° |
| C13 | C11 | C18 | H181 | 180.0° | 180.0° |
| C13 | C11 | N08 | H081 | 162.8° | 146.7° |
| C11 | C18 | C17 | C16 | 0.1° | 0.0° |
| C11 | C18 | C17 | H181 | 180.0° | 180.0° |
| C18 | C11 | C13 | H131 | 179.7° | 180.0° |
| C11 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C11 | N08 | H081 | 17.6° | 32.9° |
| C14 | C20 | C23 | H201 | 180.0° | 179.9° |
| C20 | C14 | C21 | C22 | 0.0° | 0.0° |
| C14 | C20 | C23 | C24 | 0.1° | 0.1° |
| C20 | C14 | C21 | H211 | 180.0° | 179.9° |
| C14 | C20 | C23 | H231 | 179.9° | 180.0° |
| C21 | C14 | C20 | C23 | 0.0° | 0.1° |
| C14 | C21 | C22 | H211 | 180.0° | 180.0° |
| C14 | C21 | C22 | C24 | 0.2° | 0.0° |
| C21 | C14 | C20 | H201 | 179.9° | 180.0° |
| C14 | C21 | C22 | H221 | 179.7° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C18 | C17 | C16 | H161 | 179.4° | 180.0° |
| C20 | C23 | C24 | C22 | 0.2° | 0.0° |
| C20 | C23 | C24 | H231 | 180.0° | 180.0° |
| C20 | C23 | C24 | H241 | 179.8° | 179.9° |
| C21 | C22 | C24 | H221 | 180.0° | 180.0° |
| C21 | C22 | C24 | C23 | 0.3° | 0.0° |
| C21 | C22 | C24 | H241 | 179.7° | 179.9° |
| C22 | C24 | C23 | H241 | 180.0° | 180.0° |
| C24 | C22 | C21 | H211 | 179.8° | 179.9° |
| C22 | C24 | C23 | H231 | 179.8° | 180.0° |
| C24 | C23 | C20 | H201 | 180.0° | 180.0° |
| C23 | C24 | C22 | H221 | 179.6° | 180.0° |
| H091 | C09 | C19 | H191 | 59.8° | 180.0° |
| H091 | C09 | C19 | H192 | 60.2° | 60.0° |
| H091 | C09 | C19 | H193 | 179.8° | 60.1° |
| H153 | C15 | H152 | H151 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 0.6° | 0.1° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H201 | C20 | C23 | H231 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.3° | 0.0° |
| H221 | C22 | C24 | H241 | 0.4° | 0.0° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
