K92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.41Å | |
| N21 | C20 | sing | 1.38Å | 1.25Å | |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.47Å | 1.49Å | |
| C07 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | N19 | sing | 1.47Å | 1.44Å | |
| C20 | C09 | sing | 1.47Å | 1.52Å | |
| C20 | N22 | doub | 1.31Å | 1.46Å | |
| C09 | S10 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.41Å | |
| C11 | S10 | sing | 1.76Å | 1.75Å | Aromatic |
| N16 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N19 | H1 | sing | 1.01Å | 1.00Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N21 | H2 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C06 | C05 | 119.9° | 120.2° |
| C06 | C01 | C02 | 119.3° | 120.2° |
| C06 | C01 | H011 | 120.3° | 119.9° |
| C01 | C06 | H061 | 120.1° | 119.9° |
| C06 | C05 | C04 | 121.2° | 119.8° |
| C06 | C05 | H051 | 119.4° | 120.1° |
| C05 | C06 | H061 | 120.1° | 119.9° |
| C01 | C02 | C03 | 120.7° | 120.1° |
| C02 | C01 | H011 | 120.3° | 119.8° |
| C01 | C02 | H021 | 119.6° | 119.9° |
| C05 | C04 | C03 | 118.5° | 119.8° |
| C05 | C04 | C07 | 120.3° | 120.1° |
| C04 | C05 | H051 | 119.4° | 120.1° |
| C02 | C03 | C04 | 120.3° | 119.9° |
| C03 | C02 | H021 | 119.6° | 119.9° |
| C02 | C03 | H031 | 119.8° | 120.1° |
| C03 | C04 | C07 | 121.1° | 120.1° |
| C04 | C03 | H031 | 119.9° | 120.1° |
| C04 | C07 | C08 | 120.8° | 122.9° |
| C04 | C07 | C11 | 124.3° | 122.9° |
| N21 | C20 | C09 | 120.0° | 120.0° |
| N21 | C20 | N22 | 121.1° | 119.9° |
| C20 | N21 | H211 | 120.0° | 120.0° |
| C20 | N21 | H2 | 120.0° | 120.0° |
| C07 | C08 | C09 | 114.5° | 114.7° |
| C08 | C07 | C11 | 114.9° | 114.2° |
| C07 | C08 | H081 | 122.8° | 122.7° |
| C08 | C09 | C20 | 128.9° | 125.0° |
| C08 | C09 | S10 | 108.1° | 110.1° |
| C09 | C08 | H081 | 122.7° | 122.6° |
| C18 | C17 | N16 | 111.1° | 109.4° |
| C17 | C18 | N19 | 111.0° | 109.5° |
| C18 | C17 | H171 | 109.1° | 109.5° |
| C18 | C17 | H172 | 109.1° | 109.5° |
| C17 | C18 | H181 | 109.1° | 109.5° |
| C17 | C18 | H182 | 109.1° | 109.5° |
| C17 | N16 | C12 | 126.8° | 126.5° |
| C17 | N16 | C15 | 125.6° | 126.5° |
| N16 | C17 | H171 | 109.0° | 109.5° |
| N16 | C17 | H172 | 109.1° | 109.4° |
| C07 | C11 | C12 | 128.4° | 125.2° |
| C07 | C11 | S10 | 106.9° | 109.6° |
| N19 | C18 | H181 | 109.1° | 109.4° |
| N19 | C18 | H182 | 109.1° | 109.4° |
| C18 | N19 | H1 | 109.5° | 111.0° |
| C18 | N19 | H191 | 109.4° | 111.0° |
| C09 | C20 | N22 | 118.9° | 120.0° |
| C20 | C09 | S10 | 123.0° | 124.9° |
| C20 | N22 | H221 | 112.0° | 119.9° |
| C09 | S10 | C11 | 95.7° | 91.4° |
| C12 | C11 | S10 | 124.8° | 125.2° |
| C11 | C12 | N16 | 125.1° | 126.8° |
| C11 | C12 | C13 | 127.4° | 126.8° |
| C12 | N16 | C15 | 107.6° | 107.0° |
| N16 | C12 | C13 | 107.5° | 106.4° |
| N16 | C15 | N14 | 109.8° | 109.1° |
| N16 | C15 | H151 | 125.1° | 125.5° |
| C12 | C13 | N14 | 106.6° | 107.8° |
| C12 | C13 | H131 | 126.7° | 126.1° |
| C15 | N14 | C13 | 108.5° | 109.7° |
| N14 | C15 | H151 | 125.1° | 125.4° |
| N14 | C13 | H131 | 126.7° | 126.1° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H1 | N19 | H191 | 109.5° | 111.0° |
| H211 | N21 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C06 | C05 | H061 | 180.0° | 179.5° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.2° | 0.5° |
| C06 | C01 | C02 | C03 | 0.2° | 0.3° |
| C06 | C01 | C02 | H021 | 179.8° | 179.7° |
| C01 | C06 | C05 | H051 | 179.8° | 179.7° |
| C05 | C06 | C01 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | H051 | 180.0° | 179.8° |
| C06 | C05 | C04 | C03 | 1.0° | 0.2° |
| C06 | C05 | C04 | C07 | 179.7° | 179.8° |
| C05 | C06 | C01 | H011 | 179.6° | 179.8° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C01 | C02 | C03 | H031 | 179.4° | 179.9° |
| C02 | C01 | C06 | H061 | 179.6° | 179.9° |
| C05 | C04 | C03 | C02 | 1.2° | 0.1° |
| C05 | C04 | C03 | C07 | 178.7° | 180.0° |
| C05 | C04 | C07 | C08 | 38.9° | 124.3° |
| C05 | C04 | C07 | C11 | 140.0° | 56.1° |
| C05 | C04 | C03 | H031 | 178.8° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.8° | 180.0° |
| C03 | C02 | C01 | H011 | 179.8° | 180.0° |
| C03 | C04 | C07 | C08 | 139.7° | 55.8° |
| C03 | C04 | C07 | C11 | 41.3° | 123.9° |
| C04 | C03 | C02 | H021 | 179.4° | 180.0° |
| C03 | C04 | C05 | H051 | 179.0° | 180.0° |
| C04 | C07 | C08 | C11 | 179.0° | 179.7° |
| C04 | C07 | C08 | C09 | 179.9° | 180.0° |
| C04 | C07 | C11 | C12 | 0.1° | 0.1° |
| C04 | C07 | C11 | S10 | 179.9° | 179.9° |
| C07 | C04 | C03 | H031 | 0.1° | 0.1° |
| C07 | C04 | C05 | H051 | 0.3° | 0.0° |
| C04 | C07 | C08 | H081 | 0.1° | 0.0° |
| N21 | C20 | C09 | C08 | 0.1° | 180.0° |
| N21 | C20 | C09 | N22 | 178.4° | 179.9° |
| N21 | C20 | C09 | S10 | 179.5° | 0.0° |
| C20 | N21 | H211 | H2 | 179.9° | 179.9° |
| N21 | C20 | N22 | H221 | 178.4° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C20 | 179.6° | 180.0° |
| C07 | C08 | C09 | S10 | 0.1° | 0.0° |
| C08 | C07 | C11 | C12 | 179.0° | 179.8° |
| C08 | C07 | C11 | S10 | 1.1° | 0.4° |
| C09 | C08 | C07 | C11 | 0.8° | 0.3° |
| C08 | C09 | C20 | S10 | 179.6° | 180.0° |
| C08 | C09 | C20 | N22 | 178.3° | 0.0° |
| C08 | C09 | S10 | C11 | 0.4° | 0.2° |
| C18 | C17 | N16 | H171 | 120.2° | 120.0° |
| C18 | C17 | N16 | H172 | 120.3° | 120.0° |
| C17 | C18 | N19 | H181 | 120.3° | 120.0° |
| C17 | C18 | N19 | H182 | 120.2° | 120.0° |
| C18 | C17 | N16 | C12 | 84.2° | 85.0° |
| C18 | C17 | N16 | C15 | 95.9° | 95.3° |
| C18 | C17 | H171 | H172 | 119.3° | 120.0° |
| C17 | C18 | H181 | H182 | 119.3° | 120.1° |
| C17 | C18 | N19 | H1 | 180.0° | 180.0° |
| C17 | C18 | N19 | H191 | 60.0° | 56.1° |
| N16 | C17 | C18 | N19 | 52.6° | 180.0° |
| C17 | N16 | C12 | C11 | 0.2° | 0.1° |
| C17 | N16 | C12 | C15 | 179.9° | 179.8° |
| C17 | N16 | C12 | C13 | 179.9° | 180.0° |
| C17 | N16 | C15 | N14 | 180.0° | 179.9° |
| C17 | N16 | C15 | H151 | 0.0° | 0.2° |
| N16 | C17 | H171 | H172 | 119.3° | 120.0° |
| N16 | C17 | C18 | H181 | 172.9° | 60.0° |
| N16 | C17 | C18 | H182 | 67.6° | 60.0° |
| C07 | C11 | S10 | C09 | 0.9° | 0.4° |
| C07 | C11 | C12 | S10 | 179.8° | 179.8° |
| C07 | C11 | C12 | N16 | 63.1° | 132.1° |
| C07 | C11 | C12 | C13 | 117.2° | 48.0° |
| C11 | C07 | C08 | H081 | 179.1° | 179.7° |
| N19 | C18 | C17 | H171 | 172.8° | 60.0° |
| N19 | C18 | C17 | H172 | 67.6° | 60.1° |
| N19 | C18 | H181 | H182 | 119.3° | 119.9° |
| C18 | N19 | H1 | H191 | 120.0° | 123.9° |
| C20 | C09 | S10 | C11 | 179.8° | 179.8° |
| C20 | C09 | C08 | H081 | 0.5° | 0.0° |
| C09 | C20 | N21 | H211 | 178.3° | 0.1° |
| C09 | C20 | N21 | H2 | 1.6° | 180.0° |
| C09 | C20 | N22 | H221 | 0.0° | 0.1° |
| N22 | C20 | C09 | S10 | 2.0° | 179.9° |
| N22 | C20 | N21 | H211 | 0.0° | 180.0° |
| N22 | C20 | N21 | H2 | 180.0° | 0.1° |
| C09 | S10 | C11 | C12 | 179.3° | 179.8° |
| S10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C11 | C12 | N16 | C13 | 179.8° | 180.0° |
| C11 | C12 | N16 | C15 | 180.0° | 179.8° |
| C11 | C12 | C13 | N14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 0.0° | 0.2° |
| S10 | C11 | C12 | N16 | 117.1° | 47.7° |
| S10 | C11 | C12 | C13 | 62.6° | 132.2° |
| C12 | N16 | C15 | N14 | 0.1° | 0.3° |
| N16 | C12 | C13 | N14 | 0.2° | 0.0° |
| N16 | C12 | C13 | H131 | 179.8° | 179.8° |
| C12 | N16 | C15 | H151 | 179.9° | 180.0° |
| C12 | N16 | C17 | H171 | 36.0° | 35.0° |
| C12 | N16 | C17 | H172 | 155.5° | 155.0° |
| C15 | N16 | C12 | C13 | 0.2° | 0.2° |
| N16 | C15 | N14 | H151 | 180.0° | 179.7° |
| N16 | C15 | N14 | C13 | 0.1° | 0.3° |
| C15 | N16 | C17 | H171 | 143.9° | 144.8° |
| C15 | N16 | C17 | H172 | 24.3° | 24.7° |
| C12 | C13 | N14 | C15 | 0.2° | 0.2° |
| C12 | C13 | N14 | H131 | 180.0° | 179.8° |
| C15 | N14 | C13 | H131 | 179.8° | 180.0° |
| C13 | N14 | C15 | H151 | 179.9° | 180.0° |
| H171 | C17 | C18 | H181 | 66.9° | 60.0° |
| H171 | C17 | C18 | H182 | 52.6° | 180.0° |
| H172 | C17 | C18 | H181 | 52.6° | 180.0° |
| H172 | C17 | C18 | H182 | 172.1° | 59.9° |
| H011 | C01 | C02 | H021 | 0.2° | 0.1° |
| H011 | C01 | C06 | H061 | 0.4° | 0.3° |
| H021 | C02 | C03 | H031 | 0.6° | 0.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.2° |
| H181 | C18 | N19 | H1 | 59.7° | 60.0° |
| H181 | C18 | N19 | H191 | 179.7° | 176.1° |
| H182 | C18 | N19 | H1 | 59.8° | 60.0° |
| H182 | C18 | N19 | H191 | 60.2° | 64.0° |
