K6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C03 | sing | 1.48Å | 1.39Å | |
| N07 | C06 | sing | 1.38Å | 1.25Å | |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.53Å | |
| C06 | N08 | doub | 1.31Å | 1.45Å | |
| C05 | S01 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.74Å | Aromatic |
| C02 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N07 | H1 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C13 | C14 | C09 | 120.2° | 119.8° |
| C14 | C13 | H131 | 119.9° | 119.9° |
| C13 | C14 | H141 | 119.9° | 120.1° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C12 | C11 | H111 | 120.2° | 119.9° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| C14 | C09 | C10 | 119.1° | 119.8° |
| C14 | C09 | C03 | 121.4° | 120.1° |
| C09 | C14 | H141 | 119.9° | 120.1° |
| C11 | C10 | C09 | 120.8° | 119.9° |
| C11 | C10 | H101 | 119.6° | 120.1° |
| C10 | C11 | H111 | 120.1° | 119.9° |
| C10 | C09 | C03 | 119.4° | 120.1° |
| C09 | C10 | H101 | 119.6° | 120.1° |
| C09 | C03 | C04 | 122.0° | 122.8° |
| C09 | C03 | C02 | 124.1° | 122.7° |
| N07 | C06 | C05 | 121.4° | 120.0° |
| N07 | C06 | N08 | 120.0° | 120.0° |
| C06 | N07 | H071 | 120.0° | 120.0° |
| C06 | N07 | H1 | 120.0° | 119.9° |
| C03 | C04 | C05 | 116.7° | 113.6° |
| C04 | C03 | C02 | 113.9° | 114.5° |
| C03 | C04 | H041 | 121.6° | 123.2° |
| C04 | C05 | C06 | 129.7° | 125.2° |
| C04 | C05 | S01 | 105.9° | 109.5° |
| C05 | C04 | H041 | 121.7° | 123.2° |
| C03 | C02 | S01 | 106.7° | 110.7° |
| C03 | C02 | C15 | 127.3° | 124.7° |
| C05 | C06 | N08 | 118.6° | 120.0° |
| C06 | C05 | S01 | 124.4° | 125.3° |
| C06 | N08 | H081 | 112.0° | 120.0° |
| C05 | S01 | C02 | 96.8° | 91.7° |
| S01 | C02 | C15 | 126.1° | 124.7° |
| C02 | C15 | C16 | 109.0° | 109.4° |
| C02 | C15 | H152 | 109.6° | 109.4° |
| C02 | C15 | H151 | 109.6° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | C21 | 120.2° | 120.0° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C16 | C15 | H151 | 109.6° | 109.5° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | C21 | 119.5° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C16 | C21 | C20 | 120.3° | 120.0° |
| C16 | C21 | H211 | 119.8° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C21 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C20 | C19 | H191 | 120.1° | 120.0° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H071 | N07 | H1 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | H121 | 180.0° | 179.6° |
| C12 | C13 | C14 | C09 | 0.7° | 0.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 179.9° |
| C12 | C13 | C14 | H141 | 179.3° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C09 | H141 | 180.0° | 179.8° |
| C13 | C14 | C09 | C10 | 1.5° | 0.1° |
| C13 | C14 | C09 | C03 | 178.7° | 180.0° |
| C14 | C13 | C12 | H121 | 179.9° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.7° | 0.2° |
| C12 | C11 | C10 | H101 | 179.3° | 179.9° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| C14 | C09 | C10 | C11 | 1.5° | 0.3° |
| C14 | C09 | C10 | C03 | 177.3° | 180.0° |
| C14 | C09 | C03 | C04 | 41.2° | 124.0° |
| C14 | C09 | C03 | C02 | 139.5° | 56.0° |
| C14 | C09 | C10 | H101 | 178.5° | 180.0° |
| C09 | C14 | C13 | H131 | 179.3° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C03 | 178.8° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C10 | C09 | C03 | C04 | 136.0° | 56.0° |
| C10 | C09 | C03 | C02 | 43.3° | 124.0° |
| C09 | C10 | C11 | H111 | 179.3° | 179.7° |
| C10 | C09 | C14 | H141 | 178.5° | 179.8° |
| C09 | C03 | C04 | C02 | 179.4° | 179.9° |
| C09 | C03 | C04 | C05 | 178.1° | 180.0° |
| C09 | C03 | C02 | S01 | 178.6° | 180.0° |
| C09 | C03 | C02 | C15 | 1.1° | 0.3° |
| C03 | C09 | C10 | H101 | 1.2° | 0.1° |
| C09 | C03 | C04 | H041 | 1.9° | 0.1° |
| C03 | C09 | C14 | H141 | 1.3° | 0.2° |
| N07 | C06 | C05 | C04 | 5.9° | 180.0° |
| N07 | C06 | C05 | N08 | 179.8° | 179.9° |
| N07 | C06 | C05 | S01 | 174.7° | 0.0° |
| C06 | N07 | H071 | H1 | 180.0° | 179.9° |
| N07 | C06 | N08 | H081 | 179.8° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C03 | C04 | C05 | S01 | 1.1° | 0.0° |
| C04 | C03 | C02 | S01 | 0.7° | 0.0° |
| C04 | C03 | C02 | C15 | 179.5° | 179.8° |
| C05 | C04 | C03 | C02 | 1.3° | 0.0° |
| C04 | C05 | C06 | S01 | 179.4° | 180.0° |
| C04 | C05 | C06 | N08 | 174.2° | 0.0° |
| C04 | C05 | S01 | C02 | 0.6° | 0.0° |
| C03 | C02 | S01 | C05 | 0.1° | 0.0° |
| C03 | C02 | S01 | C15 | 179.8° | 179.7° |
| C03 | C02 | C15 | C16 | 165.2° | 95.1° |
| C03 | C02 | C15 | H152 | 74.9° | 24.9° |
| C03 | C02 | C15 | H151 | 45.3° | 144.9° |
| C02 | C03 | C04 | H041 | 178.7° | 180.0° |
| C06 | C05 | S01 | C02 | 179.9° | 180.0° |
| C06 | C05 | C04 | H041 | 0.6° | 0.0° |
| C05 | C06 | N07 | H071 | 179.8° | 0.1° |
| C05 | C06 | N07 | H1 | 0.1° | 180.0° |
| C05 | C06 | N08 | H081 | 0.0° | 0.0° |
| N08 | C06 | C05 | S01 | 5.1° | 180.0° |
| N08 | C06 | N07 | H071 | 0.0° | 180.0° |
| N08 | C06 | N07 | H1 | 180.0° | 0.1° |
| C05 | S01 | C02 | C15 | 179.8° | 179.7° |
| S01 | C05 | C04 | H041 | 178.9° | 180.0° |
| S01 | C02 | C15 | C16 | 15.1° | 84.6° |
| S01 | C02 | C15 | H152 | 104.8° | 155.5° |
| S01 | C02 | C15 | H151 | 135.0° | 35.4° |
| C02 | C15 | C16 | H152 | 120.0° | 120.0° |
| C02 | C15 | C16 | H151 | 119.9° | 120.0° |
| C02 | C15 | C16 | C17 | 106.5° | 92.3° |
| C02 | C15 | C16 | C21 | 73.2° | 87.8° |
| C02 | C15 | H152 | H151 | 120.2° | 120.0° |
| C15 | C16 | C17 | C21 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 179.5° | 179.9° |
| C15 | C16 | C21 | C20 | 179.3° | 179.9° |
| C16 | C15 | H152 | H151 | 120.2° | 120.0° |
| C15 | C16 | C17 | H171 | 0.5° | 0.3° |
| C15 | C16 | C21 | H211 | 0.7° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 0.4° | 0.0° |
| C17 | C16 | C15 | H152 | 133.5° | 27.6° |
| C17 | C16 | C15 | H151 | 13.4° | 147.7° |
| C17 | C16 | C21 | H211 | 179.6° | 179.9° |
| C16 | C17 | C18 | H181 | 179.9° | 179.9° |
| C18 | C17 | C16 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H191 | 179.7° | 180.0° |
| C16 | C21 | C20 | H211 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C16 | C15 | H152 | 46.7° | 152.3° |
| C21 | C16 | C15 | H151 | 166.9° | 32.2° |
| C21 | C16 | C17 | H171 | 179.7° | 179.7° |
| C16 | C21 | C20 | H201 | 179.7° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 179.9° | 179.7° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.9° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C19 | C18 | H181 | 179.7° | 180.0° |
| H101 | C10 | C11 | H111 | 0.7° | 0.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.4° |
| H131 | C13 | C14 | H141 | 0.7° | 0.2° |
| H171 | C17 | C18 | H181 | 0.1° | 0.2° |
| H201 | C20 | C21 | H211 | 0.2° | 0.1° |
| H201 | C20 | C19 | H191 | 0.1° | 0.1° |
| H111 | C11 | C12 | H121 | 0.1° | 0.4° |
| H181 | C18 | C19 | H191 | 0.3° | 0.1° |
