A1JVW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C05 | sing | 1.36Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C07 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.37Å | Aromatic |
| C06 | N30 | sing | 1.34Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.42Å | 1.48Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.41Å | |
| N28 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N09 | C27 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.38Å | 1.37Å | |
| N12 | C26 | sing | 1.47Å | 1.44Å | |
| N14 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| C13 | N25 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C24 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.48Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C29 | N28 | sing | 1.32Å | 1.39Å | Aromatic |
| N30 | C29 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | 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 | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.3° | 119.5° |
| C01 | C02 | C05 | 121.1° | 119.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C03 | C02 | C05 | 118.6° | 121.0° |
| C02 | C03 | C04 | 122.1° | 120.9° |
| C02 | C03 | H031 | 118.9° | 119.5° |
| C02 | C05 | C06 | 119.6° | 119.6° |
| C02 | C05 | H051 | 120.2° | 120.2° |
| C03 | C04 | C07 | 119.4° | 119.5° |
| C04 | C03 | H031 | 119.0° | 119.6° |
| C03 | C04 | H041 | 120.3° | 120.2° |
| C04 | C07 | C06 | 118.8° | 119.7° |
| C04 | C07 | C08 | 122.0° | 122.2° |
| C07 | C04 | H041 | 120.3° | 120.2° |
| C05 | C06 | C07 | 121.5° | 119.3° |
| C05 | C06 | N30 | 116.7° | 122.0° |
| C06 | C05 | H051 | 120.2° | 120.2° |
| C07 | C06 | N30 | 121.8° | 118.7° |
| C06 | C07 | C08 | 119.1° | 118.2° |
| C06 | N30 | C29 | 116.2° | 120.4° |
| C07 | C08 | N09 | 121.9° | 120.9° |
| C07 | C08 | N28 | 118.3° | 118.2° |
| N09 | C08 | N28 | 119.7° | 120.9° |
| C08 | N09 | C10 | 116.9° | 111.0° |
| C08 | N09 | C27 | 120.4° | 111.0° |
| C08 | N28 | C29 | 119.9° | 121.5° |
| C10 | N09 | C27 | 109.0° | 110.9° |
| N09 | C10 | C11 | 112.1° | 109.4° |
| N09 | C10 | H101 | 108.8° | 109.5° |
| N09 | C10 | H102 | 108.8° | 109.6° |
| N09 | C27 | C26 | 110.4° | 109.4° |
| N09 | C27 | H271 | 109.2° | 109.5° |
| N09 | C27 | H272 | 109.2° | 109.5° |
| C10 | C11 | N12 | 109.1° | 109.4° |
| C11 | C10 | H101 | 108.8° | 109.5° |
| C11 | C10 | H102 | 108.8° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C11 | N12 | C13 | 124.3° | 111.0° |
| C11 | N12 | C26 | 113.4° | 110.8° |
| N12 | C11 | H111 | 109.6° | 109.5° |
| N12 | C11 | H112 | 109.6° | 109.5° |
| C13 | N12 | C26 | 122.2° | 111.0° |
| N12 | C13 | N14 | 117.7° | 119.2° |
| N12 | C13 | N25 | 120.5° | 119.2° |
| N12 | C26 | C27 | 108.7° | 109.3° |
| N12 | C26 | H261 | 109.7° | 109.5° |
| N12 | C26 | H262 | 109.7° | 109.4° |
| N14 | C13 | N25 | 121.8° | 121.6° |
| C13 | N14 | C15 | 117.7° | 120.7° |
| C13 | N25 | C24 | 117.7° | 120.7° |
| N14 | C15 | C16 | 124.0° | 119.2° |
| N14 | C15 | H151 | 118.0° | 120.5° |
| C15 | C16 | C17 | 124.1° | 120.8° |
| C15 | C16 | C24 | 113.9° | 118.5° |
| C16 | C15 | H151 | 118.0° | 120.3° |
| C17 | C16 | C24 | 122.0° | 120.7° |
| C16 | C17 | C18 | 115.4° | 109.5° |
| C16 | C17 | H171 | 108.0° | 109.4° |
| C16 | C17 | H172 | 108.0° | 109.5° |
| C16 | C24 | N25 | 124.9° | 119.2° |
| C16 | C24 | H241 | 117.6° | 120.4° |
| C17 | C18 | C19 | 121.7° | 120.0° |
| C17 | C18 | C23 | 120.1° | 120.0° |
| C18 | C17 | H171 | 108.0° | 109.5° |
| C18 | C17 | H172 | 108.0° | 109.5° |
| C19 | C18 | C23 | 118.3° | 120.0° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | H191 | 119.4° | 120.0° |
| C18 | C23 | C22 | 121.1° | 120.0° |
| C18 | C23 | H231 | 119.4° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | H201 | 120.1° | 120.0° |
| C20 | C19 | H191 | 119.4° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| C22 | C21 | H211 | 120.2° | 120.1° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 119.5° | 120.0° |
| N25 | C24 | H241 | 117.6° | 120.4° |
| C27 | C26 | H261 | 109.7° | 109.5° |
| C27 | C26 | H262 | 109.7° | 109.5° |
| C26 | C27 | H271 | 109.2° | 109.5° |
| C26 | C27 | H272 | 109.3° | 109.5° |
| N28 | C29 | N30 | 124.6° | 123.0° |
| N28 | C29 | H291 | 117.7° | 118.5° |
| N30 | C29 | H291 | 117.7° | 118.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C05 | 178.8° | 179.8° |
| C01 | C02 | C03 | C04 | 179.6° | 179.9° |
| C01 | C02 | C05 | C06 | 179.8° | 179.9° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.4° | 0.0° |
| C01 | C02 | C05 | H051 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 0.7° | 0.1° |
| C03 | C02 | C05 | C06 | 1.0° | 0.3° |
| C03 | C02 | C01 | H011 | 90.6° | 90.0° |
| C03 | C02 | C01 | H012 | 149.4° | 150.0° |
| C03 | C02 | C01 | H013 | 29.4° | 30.0° |
| C02 | C03 | C04 | H041 | 179.3° | 180.0° |
| C03 | C02 | C05 | H051 | 179.0° | 179.7° |
| C05 | C02 | C03 | C04 | 0.7° | 0.3° |
| C02 | C05 | C06 | H051 | 180.0° | 179.9° |
| C02 | C05 | C06 | C07 | 0.2° | 0.1° |
| C02 | C05 | C06 | N30 | 179.4° | 180.0° |
| C05 | C02 | C01 | H011 | 90.6° | 90.3° |
| C05 | C02 | C01 | H012 | 29.4° | 29.8° |
| C05 | C02 | C01 | H013 | 149.4° | 149.8° |
| C05 | C02 | C03 | H031 | 179.3° | 179.8° |
| C03 | C04 | C07 | H041 | 180.0° | 179.9° |
| C03 | C04 | C07 | C06 | 1.8° | 0.2° |
| C03 | C04 | C07 | C08 | 179.7° | 180.0° |
| C04 | C07 | C06 | C05 | 1.5° | 0.2° |
| C04 | C07 | C06 | C08 | 178.0° | 179.8° |
| C04 | C07 | C06 | N30 | 178.0° | 179.8° |
| C04 | C07 | C08 | N09 | 3.6° | 0.2° |
| C04 | C07 | C08 | N28 | 178.6° | 179.8° |
| C07 | C04 | C03 | H031 | 179.3° | 180.0° |
| C05 | C06 | C07 | N30 | 179.6° | 180.0° |
| C05 | C06 | C07 | C08 | 179.5° | 180.0° |
| C05 | C06 | N30 | C29 | 179.7° | 180.0° |
| C06 | C07 | C08 | N09 | 178.5° | 180.0° |
| C06 | C07 | C08 | N28 | 0.7° | 0.0° |
| C07 | C06 | N30 | C29 | 0.7° | 0.1° |
| C06 | C07 | C04 | H041 | 178.2° | 179.8° |
| C07 | C06 | C05 | H051 | 179.8° | 180.0° |
| N30 | C06 | C07 | C08 | 0.0° | 0.1° |
| C06 | N30 | C29 | N28 | 0.8° | 0.1° |
| N30 | C06 | C05 | H051 | 0.6° | 0.0° |
| C06 | N30 | C29 | H291 | 179.2° | 180.0° |
| C07 | C08 | N09 | N28 | 177.8° | 180.0° |
| C07 | C08 | N09 | C10 | 169.0° | 118.1° |
| C07 | C08 | N09 | C27 | 54.7° | 118.1° |
| C07 | C08 | N28 | C29 | 0.5° | 0.0° |
| C08 | C07 | C04 | H041 | 0.3° | 0.1° |
| C08 | N09 | C10 | C27 | 140.9° | 123.9° |
| C08 | N09 | C10 | C11 | 162.0° | 176.8° |
| C08 | N09 | C27 | C26 | 160.7° | 176.8° |
| N09 | C08 | N28 | C29 | 178.4° | 180.0° |
| C08 | N09 | C10 | H101 | 41.6° | 63.3° |
| C08 | N09 | C10 | H102 | 77.6° | 56.8° |
| C08 | N09 | C27 | H271 | 79.2° | 56.8° |
| C08 | N09 | C27 | H272 | 40.5° | 63.2° |
| N28 | C08 | N09 | C10 | 13.2° | 61.9° |
| N28 | C08 | N09 | C27 | 123.1° | 61.9° |
| C08 | N28 | C29 | N30 | 0.2° | 0.0° |
| C08 | N28 | C29 | H291 | 179.8° | 179.9° |
| N09 | C10 | C11 | H101 | 120.4° | 119.9° |
| N09 | C10 | C11 | H102 | 120.4° | 120.1° |
| N09 | C10 | C11 | N12 | 53.8° | 58.4° |
| C10 | N09 | C27 | C26 | 60.0° | 59.3° |
| N09 | C10 | H101 | H102 | 118.8° | 120.1° |
| N09 | C10 | C11 | H111 | 66.2° | 61.6° |
| N09 | C10 | C11 | H112 | 173.7° | 178.3° |
| C10 | N09 | C27 | H271 | 60.1° | 179.3° |
| C10 | N09 | C27 | H272 | 179.8° | 60.7° |
| C27 | N09 | C10 | C11 | 57.1° | 59.3° |
| N09 | C27 | C26 | N12 | 60.3° | 58.4° |
| N09 | C27 | C26 | H271 | 120.1° | 120.0° |
| N09 | C27 | C26 | H272 | 120.2° | 120.0° |
| C27 | N09 | C10 | H101 | 177.4° | 60.6° |
| C27 | N09 | C10 | H102 | 63.3° | 179.3° |
| N09 | C27 | C26 | H261 | 59.6° | 61.6° |
| N09 | C27 | C26 | H262 | 179.8° | 178.3° |
| N09 | C27 | H271 | H272 | 119.5° | 120.1° |
| C10 | C11 | N12 | H111 | 119.9° | 120.0° |
| C10 | C11 | N12 | H112 | 119.9° | 120.0° |
| C10 | C11 | N12 | C13 | 129.6° | 176.8° |
| C10 | C11 | N12 | C26 | 55.0° | 59.3° |
| C11 | C10 | H101 | H102 | 118.7° | 120.0° |
| C10 | C11 | H111 | H112 | 120.2° | 120.1° |
| C11 | N12 | C13 | C26 | 175.0° | 123.8° |
| C11 | N12 | C13 | N14 | 170.2° | 123.5° |
| C11 | N12 | C13 | N25 | 9.5° | 56.2° |
| C11 | N12 | C26 | C27 | 58.5° | 59.3° |
| N12 | C11 | C10 | H101 | 174.2° | 61.5° |
| N12 | C11 | C10 | H102 | 66.6° | 178.5° |
| C11 | N12 | C26 | H261 | 61.3° | 60.7° |
| C11 | N12 | C26 | H262 | 178.4° | 179.3° |
| N12 | C11 | H111 | H112 | 120.2° | 120.0° |
| N12 | C13 | N14 | N25 | 179.7° | 179.7° |
| N12 | C13 | N14 | C15 | 179.2° | 180.0° |
| N12 | C13 | N25 | C24 | 179.3° | 180.0° |
| C13 | N12 | C26 | C27 | 126.0° | 176.8° |
| C13 | N12 | C26 | H261 | 114.2° | 63.2° |
| C13 | N12 | C26 | H262 | 6.1° | 56.8° |
| C13 | N12 | C11 | H111 | 110.4° | 63.2° |
| C13 | N12 | C11 | H112 | 9.7° | 56.9° |
| C26 | N12 | C13 | N14 | 4.8° | 0.3° |
| C26 | N12 | C13 | N25 | 175.5° | 180.0° |
| N12 | C26 | C27 | H261 | 119.9° | 119.9° |
| N12 | C26 | C27 | H262 | 119.9° | 119.9° |
| N12 | C26 | H261 | H262 | 120.4° | 120.0° |
| C26 | N12 | C11 | H111 | 65.0° | 60.7° |
| C26 | N12 | C11 | H112 | 174.9° | 179.3° |
| N12 | C26 | C27 | H271 | 59.9° | 178.4° |
| N12 | C26 | C27 | H272 | 179.6° | 61.6° |
| C13 | N14 | C15 | C16 | 0.0° | 0.0° |
| N14 | C13 | N25 | C24 | 0.5° | 0.3° |
| C13 | N14 | C15 | H151 | 180.0° | 180.0° |
| N25 | C13 | N14 | C15 | 0.5° | 0.3° |
| C13 | N25 | C24 | C16 | 0.1° | 0.0° |
| C13 | N25 | C24 | H241 | 180.0° | 179.7° |
| N14 | C15 | C16 | H151 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 179.9° | 180.0° |
| N14 | C15 | C16 | C24 | 0.4° | 0.3° |
| C15 | C16 | C17 | C24 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 118.8° | 90.3° |
| C15 | C16 | C24 | N25 | 0.5° | 0.3° |
| C15 | C16 | C17 | H171 | 2.1° | 29.7° |
| C15 | C16 | C17 | H172 | 120.3° | 149.7° |
| C15 | C16 | C24 | H241 | 179.5° | 180.0° |
| C16 | C17 | C18 | H171 | 120.9° | 120.0° |
| C16 | C17 | C18 | H172 | 120.9° | 120.1° |
| C16 | C17 | C18 | C19 | 125.3° | 90.0° |
| C16 | C17 | C18 | C23 | 54.6° | 89.5° |
| C17 | C16 | C24 | N25 | 179.8° | 180.0° |
| C17 | C16 | C15 | H151 | 0.2° | 0.0° |
| C16 | C17 | H171 | H172 | 117.3° | 120.0° |
| C17 | C16 | C24 | H241 | 0.2° | 0.3° |
| C24 | C16 | C17 | C18 | 60.9° | 90.0° |
| C16 | C24 | N25 | H241 | 180.0° | 179.7° |
| C24 | C16 | C15 | H151 | 179.5° | 179.7° |
| C24 | C16 | C17 | H171 | 178.2° | 150.0° |
| C24 | C16 | C17 | H172 | 60.0° | 30.0° |
| C17 | C18 | C19 | C23 | 179.9° | 179.5° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C23 | C22 | 179.9° | 179.7° |
| C18 | C17 | H171 | H172 | 117.3° | 120.0° |
| C17 | C18 | C19 | H191 | 0.5° | 0.5° |
| C17 | C18 | C23 | H231 | 0.1° | 0.3° |
| C18 | C19 | C20 | H191 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C18 | C23 | C22 | 0.1° | 0.8° |
| C19 | C18 | C17 | H171 | 113.8° | 29.9° |
| C19 | C18 | C17 | H172 | 4.4° | 149.9° |
| C18 | C19 | C20 | H201 | 179.7° | 179.7° |
| C19 | C18 | C23 | H231 | 179.9° | 179.8° |
| C23 | C18 | C19 | C20 | 0.5° | 0.5° |
| C18 | C23 | C22 | C21 | 0.5° | 0.5° |
| C18 | C23 | C22 | H231 | 180.0° | 179.5° |
| C23 | C18 | C17 | H171 | 66.3° | 150.6° |
| C23 | C18 | C17 | H172 | 175.5° | 30.6° |
| C18 | C23 | C22 | H221 | 179.6° | 179.5° |
| C23 | C18 | C19 | H191 | 179.5° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | H211 | 179.7° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | H221 | 179.3° | 180.0° |
| C21 | C20 | C19 | H191 | 179.7° | 179.5° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.7° | 180.0° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| C23 | C22 | C21 | H211 | 179.3° | 180.0° |
| C27 | C26 | H261 | H262 | 120.4° | 120.1° |
| C26 | C27 | H271 | H272 | 119.6° | 120.0° |
| N28 | C29 | N30 | H291 | 180.0° | 179.9° |
| H101 | C10 | C11 | H111 | 54.2° | 178.5° |
| H101 | C10 | C11 | H112 | 65.9° | 58.4° |
| H102 | C10 | C11 | H111 | 173.4° | 58.5° |
| H102 | C10 | C11 | H112 | 53.3° | 61.6° |
| H201 | C20 | C21 | H211 | 0.3° | 0.0° |
| H201 | C20 | C19 | H191 | 0.3° | 0.2° |
| H211 | C21 | C22 | H221 | 0.7° | 0.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
| H261 | C26 | C27 | H271 | 179.7° | 58.4° |
| H261 | C26 | C27 | H272 | 60.6° | 178.4° |
| H262 | C26 | C27 | H271 | 60.0° | 61.7° |
| H262 | C26 | C27 | H272 | 59.7° | 58.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.7° | 0.1° |






