KX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | N21 | doub | 1.22Å | 1.40Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C17 | sing | 1.48Å | 1.45Å | |
| N21 | O22 | sing | 1.22Å | 1.18Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C03 | sing | 1.48Å | 1.53Å | |
| N04 | C03 | sing | 1.39Å | 1.43Å | |
| N04 | C05 | sing | 1.34Å | 1.49Å | |
| O06 | C05 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | doub | 1.34Å | 1.47Å | |
| C05 | N07 | sing | 1.35Å | 1.50Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| N07 | C01 | sing | 1.47Å | 1.49Å | |
| N07 | C08 | sing | 1.40Å | 1.45Å | |
| C08 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | N21 | C17 | 120.0° | 120.0° |
| O23 | N21 | O22 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.3° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H181 | 120.0° | 119.8° |
| C18 | C19 | H191 | 119.9° | 119.9° |
| C18 | C17 | N21 | 120.0° | 119.9° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C17 | C18 | H181 | 120.1° | 119.9° |
| C19 | C20 | C15 | 120.0° | 119.9° |
| C20 | C19 | H191 | 120.0° | 120.0° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C17 | N21 | O22 | 120.0° | 120.0° |
| N21 | C17 | C16 | 120.0° | 119.9° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.1° |
| C20 | C15 | C16 | 119.9° | 119.7° |
| C20 | C15 | C03 | 119.9° | 120.1° |
| C15 | C20 | H201 | 120.0° | 120.1° |
| C16 | C15 | C03 | 119.9° | 120.1° |
| C15 | C16 | H161 | 120.0° | 120.1° |
| C15 | C03 | N04 | 119.9° | 119.5° |
| C15 | C03 | C02 | 119.9° | 119.5° |
| C03 | N04 | C05 | 119.2° | 123.3° |
| N04 | C03 | C02 | 117.5° | 121.0° |
| C03 | N04 | H041 | 120.4° | 118.4° |
| N04 | C05 | O06 | 119.7° | 119.0° |
| N04 | C05 | N07 | 120.7° | 122.0° |
| C05 | N04 | H041 | 120.4° | 118.3° |
| O06 | C05 | N07 | 119.6° | 119.0° |
| C03 | C02 | C01 | 117.2° | 118.0° |
| C03 | C02 | H021 | 121.4° | 121.0° |
| C05 | N07 | C01 | 111.5° | 118.6° |
| C05 | N07 | C08 | 120.1° | 120.7° |
| C02 | C01 | N07 | 110.6° | 117.2° |
| C02 | C01 | H012 | 109.2° | 107.9° |
| C02 | C01 | H011 | 109.2° | 107.9° |
| C01 | C02 | H021 | 121.4° | 121.1° |
| C01 | N07 | C08 | 120.1° | 120.7° |
| N07 | C01 | H012 | 109.2° | 107.9° |
| N07 | C01 | H011 | 109.2° | 107.9° |
| N07 | C08 | C09 | 120.1° | 120.1° |
| N07 | C08 | C13 | 119.9° | 120.1° |
| C09 | C08 | C13 | 120.0° | 119.8° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C08 | C13 | O14 | 120.0° | 120.1° |
| C08 | C13 | C12 | 120.0° | 119.9° |
| C09 | C10 | C11 | 120.0° | 120.2° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | H101 | 120.0° | 119.9° |
| O14 | C13 | C12 | 120.0° | 120.1° |
| C13 | O14 | H141 | 109.5° | 113.9° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C12 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| H012 | C01 | H011 | 109.5° | 107.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | N21 | C17 | C18 | 98.2° | 0.0° |
| O23 | N21 | C17 | O22 | 179.9° | 180.0° |
| O23 | N21 | C17 | C16 | 81.8° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C18 | C19 | C20 | H191 | 180.0° | 179.7° |
| C19 | C18 | C17 | N21 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.6° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C17 | N21 | C16 | 180.0° | 180.0° |
| C18 | C17 | N21 | O22 | 81.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H161 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| C19 | C20 | C15 | H201 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.0° | 0.6° |
| C19 | C20 | C15 | C03 | 173.6° | 179.7° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| N21 | C17 | C16 | C15 | 180.0° | 180.0° |
| N21 | C17 | C16 | H161 | 0.0° | 0.1° |
| N21 | C17 | C18 | H181 | 0.0° | 0.3° |
| O22 | N21 | C17 | C16 | 98.3° | 0.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C03 | 173.7° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 179.7° |
| C20 | C15 | C16 | C03 | 173.6° | 179.6° |
| C20 | C15 | C03 | N04 | 49.3° | 179.7° |
| C20 | C15 | C03 | C02 | 111.6° | 0.3° |
| C20 | C15 | C16 | H161 | 180.0° | 179.8° |
| C15 | C20 | C19 | H191 | 180.0° | 179.7° |
| C16 | C15 | C03 | N04 | 124.3° | 0.0° |
| C16 | C15 | C03 | C02 | 74.8° | 180.0° |
| C16 | C15 | C20 | H201 | 180.0° | 179.9° |
| C15 | C03 | N04 | C02 | 161.4° | 180.0° |
| C15 | C03 | N04 | C05 | 160.9° | 180.0° |
| C15 | C03 | C02 | C01 | 171.8° | 180.0° |
| C15 | C03 | C02 | H021 | 8.2° | 0.0° |
| C15 | C03 | N04 | H041 | 19.1° | 0.0° |
| C03 | C15 | C16 | H161 | 6.3° | 0.1° |
| C03 | C15 | C20 | H201 | 6.3° | 0.3° |
| C03 | N04 | C05 | H041 | 180.0° | 180.0° |
| C03 | N04 | C05 | O06 | 179.7° | 179.9° |
| C03 | N04 | C05 | N07 | 0.2° | 0.0° |
| N04 | C03 | C02 | C01 | 26.9° | 0.0° |
| N04 | C03 | C02 | H021 | 153.1° | 180.0° |
| N04 | C05 | O06 | N07 | 179.6° | 179.9° |
| C05 | N04 | C03 | C02 | 0.4° | 0.0° |
| N04 | C05 | N07 | C01 | 26.6° | 0.1° |
| N04 | C05 | N07 | C08 | 121.8° | 180.0° |
| O06 | C05 | N07 | C01 | 153.8° | 180.0° |
| O06 | C05 | N07 | C08 | 57.8° | 0.1° |
| O06 | C05 | N04 | H041 | 0.3° | 0.1° |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C03 | C02 | C01 | N07 | 53.6° | 0.0° |
| C03 | C02 | C01 | H012 | 173.8° | 122.0° |
| C03 | C02 | C01 | H011 | 66.5° | 121.9° |
| C02 | C03 | N04 | H041 | 179.6° | 180.0° |
| C05 | N07 | C01 | C02 | 51.1° | 0.0° |
| C05 | N07 | C01 | C08 | 148.4° | 179.9° |
| C05 | N07 | C08 | C09 | 71.0° | 90.0° |
| C05 | N07 | C08 | C13 | 110.3° | 90.2° |
| C05 | N07 | C01 | H012 | 171.3° | 122.1° |
| C05 | N07 | C01 | H011 | 69.0° | 121.9° |
| N07 | C05 | N04 | H041 | 179.8° | 180.0° |
| C02 | C01 | N07 | H012 | 120.2° | 122.0° |
| C02 | C01 | N07 | H011 | 120.1° | 121.9° |
| C02 | C01 | N07 | C08 | 97.3° | 180.0° |
| C02 | C01 | H012 | H011 | 119.5° | 116.2° |
| C01 | N07 | C08 | C09 | 74.7° | 90.0° |
| C01 | N07 | C08 | C13 | 104.0° | 89.7° |
| N07 | C01 | H012 | H011 | 119.5° | 116.2° |
| N07 | C01 | C02 | H021 | 126.4° | 179.9° |
| N07 | C08 | C09 | C13 | 178.7° | 179.8° |
| N07 | C08 | C09 | C10 | 178.7° | 180.0° |
| N07 | C08 | C13 | O14 | 1.3° | 0.0° |
| N07 | C08 | C13 | C12 | 178.7° | 179.8° |
| C08 | N07 | C01 | H012 | 22.9° | 58.0° |
| C08 | N07 | C01 | H011 | 142.6° | 58.1° |
| N07 | C08 | C09 | H091 | 1.3° | 0.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C13 | O14 | 180.0° | 179.7° |
| C09 | C08 | C13 | C12 | 0.0° | 0.4° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H101 | 180.0° | 180.0° |
| C13 | C08 | C09 | C10 | 0.0° | 0.2° |
| C08 | C13 | O14 | C12 | 180.0° | 179.8° |
| C08 | C13 | C12 | C11 | 0.0° | 0.4° |
| C13 | C08 | C09 | H091 | 180.0° | 179.9° |
| C08 | C13 | C12 | H121 | 180.0° | 179.8° |
| C08 | C13 | O14 | H141 | 180.0° | 90.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| O14 | C13 | C12 | C11 | 180.0° | 179.7° |
| O14 | C13 | C12 | H121 | 0.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.2° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | H111 | 180.0° | 179.8° |
| C12 | C13 | O14 | H141 | 0.0° | 89.8° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| H012 | C01 | C02 | H021 | 6.2° | 58.0° |
| H011 | C01 | C02 | H021 | 113.5° | 58.1° |
| H091 | C09 | C10 | H101 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 0.0° | 0.3° |
| H191 | C19 | C20 | H201 | 0.0° | 0.3° |
