K6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C09 | C03 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.33Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| N08 | C06 | sing | 1.38Å | 1.27Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.54Å | |
| C05 | S01 | sing | 1.76Å | 1.75Å | Aromatic |
| C06 | N07 | doub | 1.30Å | 1.46Å | |
| C02 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C02 | S01 | sing | 1.76Å | 1.75Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.40Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N19 | sing | 1.39Å | 1.46Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N08 | H1 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C03 | 120.5° | 120.8° |
| C09 | C10 | C11 | 120.0° | 120.8° |
| C09 | C10 | H101 | 120.0° | 119.7° |
| C10 | C09 | H091 | 119.8° | 119.6° |
| C09 | C03 | C04 | 125.8° | 128.8° |
| C09 | C03 | C02 | 119.3° | 118.7° |
| C03 | C09 | H091 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H101 | 120.0° | 119.5° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C03 | C04 | C05 | 115.4° | 115.6° |
| C04 | C03 | C02 | 115.0° | 112.5° |
| C03 | C04 | H041 | 122.3° | 122.2° |
| C04 | C05 | C06 | 127.9° | 124.7° |
| C04 | C05 | S01 | 106.6° | 110.6° |
| C05 | C04 | H041 | 122.3° | 122.2° |
| C03 | C02 | C12 | 120.4° | 119.7° |
| C03 | C02 | S01 | 106.8° | 109.6° |
| N08 | C06 | C05 | 122.0° | 120.0° |
| N08 | C06 | N07 | 119.3° | 120.0° |
| C06 | N08 | H081 | 120.0° | 119.9° |
| C06 | N08 | H1 | 120.0° | 120.0° |
| C11 | C12 | C02 | 119.4° | 119.9° |
| C11 | C12 | C13 | 118.6° | 120.1° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C06 | C05 | S01 | 125.5° | 124.7° |
| C05 | C06 | N07 | 118.7° | 120.0° |
| C05 | S01 | C02 | 96.3° | 91.6° |
| C06 | N07 | H071 | 112.0° | 120.0° |
| C12 | C02 | S01 | 132.8° | 130.6° |
| C02 | C12 | C13 | 122.0° | 120.0° |
| C12 | C13 | C18 | 119.8° | 119.7° |
| C12 | C13 | N14 | 119.7° | 119.8° |
| C18 | C13 | N14 | 120.5° | 120.6° |
| C13 | C18 | C17 | 118.2° | 119.2° |
| C13 | C18 | H181 | 120.9° | 120.4° |
| C13 | N14 | C15 | 123.0° | 121.6° |
| C18 | C17 | C16 | 119.3° | 118.7° |
| C18 | C17 | H171 | 120.4° | 120.7° |
| C17 | C18 | H181 | 120.9° | 120.4° |
| N14 | C15 | C16 | 119.4° | 120.7° |
| N14 | C15 | N19 | 119.8° | 119.7° |
| C17 | C16 | C15 | 119.5° | 119.3° |
| C16 | C17 | H171 | 120.3° | 120.7° |
| C17 | C16 | H161 | 120.3° | 120.4° |
| C16 | C15 | N19 | 120.8° | 119.6° |
| C15 | C16 | H161 | 120.2° | 120.4° |
| C15 | N19 | H192 | 109.5° | 120.0° |
| C15 | N19 | H191 | 109.4° | 120.0° |
| H081 | N08 | H1 | 120.0° | 120.1° |
| H192 | N19 | H191 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C03 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C10 | C09 | C03 | C04 | 179.5° | 179.6° |
| C10 | C09 | C03 | C02 | 0.7° | 0.5° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | H111 | 180.0° | 179.7° |
| C03 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C03 | C04 | C02 | 179.8° | 179.2° |
| C09 | C03 | C04 | C05 | 179.6° | 179.2° |
| C09 | C03 | C02 | C12 | 0.5° | 0.7° |
| C09 | C03 | C02 | S01 | 179.7° | 179.7° |
| C03 | C09 | C10 | H101 | 179.6° | 179.8° |
| C09 | C03 | C04 | H041 | 0.4° | 0.8° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C02 | 0.1° | 0.1° |
| C10 | C11 | C12 | C13 | 179.4° | 179.5° |
| C11 | C10 | C09 | H091 | 179.5° | 180.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.6° | 180.0° |
| C03 | C04 | C05 | S01 | 0.2° | 0.4° |
| C04 | C03 | C02 | C12 | 179.7° | 180.0° |
| C04 | C03 | C02 | S01 | 0.1° | 0.4° |
| C04 | C03 | C09 | H091 | 0.5° | 0.3° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | N08 | 11.7° | 180.0° |
| C04 | C05 | C06 | S01 | 179.8° | 179.5° |
| C04 | C05 | C06 | N07 | 169.7° | 0.1° |
| C04 | C05 | S01 | C02 | 0.1° | 0.6° |
| C03 | C02 | C12 | C11 | 0.1° | 0.6° |
| C03 | C02 | S01 | C05 | 0.0° | 0.5° |
| C03 | C02 | C12 | S01 | 179.7° | 179.4° |
| C03 | C02 | C12 | C13 | 179.6° | 180.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C02 | C03 | C09 | H091 | 179.3° | 179.5° |
| N08 | C06 | C05 | N07 | 178.7° | 179.9° |
| N08 | C06 | C05 | S01 | 168.1° | 0.5° |
| N08 | C06 | N07 | H071 | 178.7° | 180.0° |
| C06 | N08 | H081 | H1 | 180.0° | 180.0° |
| C11 | C12 | C02 | C13 | 179.5° | 179.4° |
| C11 | C12 | C02 | S01 | 179.8° | 180.0° |
| C11 | C12 | C13 | C18 | 30.9° | 0.6° |
| C11 | C12 | C13 | N14 | 147.2° | 179.1° |
| C12 | C11 | C10 | H101 | 180.0° | 180.0° |
| C06 | C05 | S01 | C02 | 179.7° | 179.9° |
| C06 | C05 | C04 | H041 | 0.4° | 0.0° |
| C05 | C06 | N07 | H071 | 0.0° | 0.1° |
| C05 | C06 | N08 | H081 | 178.7° | 0.0° |
| C05 | C06 | N08 | H1 | 1.3° | 180.0° |
| S01 | C05 | C06 | N07 | 10.6° | 179.6° |
| C05 | S01 | C02 | C12 | 179.7° | 180.0° |
| S01 | C05 | C04 | H041 | 179.8° | 179.6° |
| N07 | C06 | N08 | H081 | 0.0° | 180.0° |
| N07 | C06 | N08 | H1 | 180.0° | 0.0° |
| C02 | C12 | C13 | C18 | 149.5° | 180.0° |
| C02 | C12 | C13 | N14 | 32.3° | 0.3° |
| C02 | C12 | C11 | H111 | 179.9° | 180.0° |
| S01 | C02 | C12 | C13 | 0.7° | 0.6° |
| C12 | C13 | C18 | N14 | 178.1° | 179.7° |
| C12 | C13 | C18 | C17 | 179.7° | 179.8° |
| C12 | C13 | N14 | C15 | 179.7° | 179.8° |
| C13 | C12 | C11 | H111 | 0.6° | 0.6° |
| C12 | C13 | C18 | H181 | 0.3° | 0.3° |
| C13 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C13 | N14 | C15 | 1.6° | 0.1° |
| C13 | C18 | C17 | C16 | 0.6° | 0.1° |
| C13 | C18 | C17 | H171 | 179.4° | 180.0° |
| N14 | C13 | C18 | C17 | 1.5° | 0.1° |
| C13 | N14 | C15 | C16 | 0.7° | 0.0° |
| C13 | N14 | C15 | N19 | 179.2° | 180.0° |
| N14 | C13 | C18 | H181 | 178.4° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H161 | 179.8° | 179.9° |
| N14 | C15 | C16 | C17 | 0.3° | 0.0° |
| N14 | C15 | C16 | N19 | 179.9° | 180.0° |
| N14 | C15 | C16 | H161 | 179.7° | 179.9° |
| N14 | C15 | N19 | H192 | 0.0° | 180.0° |
| N14 | C15 | N19 | H191 | 120.0° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | N19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.4° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | N19 | H192 | 179.9° | 0.0° |
| C16 | C15 | N19 | H191 | 60.1° | 180.0° |
| N19 | C15 | C16 | H161 | 0.1° | 0.0° |
| C15 | N19 | H192 | H191 | 120.0° | 180.0° |
| H101 | C10 | C09 | H091 | 0.4° | 0.3° |
| H101 | C10 | C11 | H111 | 0.0° | 0.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.7° | 0.1° |
