JAP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | doub | 1.31Å | 1.37Å | Aromatic |
| N01 | C05 | sing | 1.40Å | 1.38Å | |
| N04 | C05 | sing | 1.34Å | 1.37Å | Aromatic |
| C05 | N06 | doub | 1.31Å | 1.34Å | Aromatic |
| C03 | N07 | sing | 1.34Å | 1.38Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.48Å | |
| C03 | C09 | sing | 1.51Å | 1.52Å | |
| C02 | C10 | sing | 1.51Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | N12 | sing | 1.33Å | 1.37Å | Aromatic |
| N12 | C13 | doub | 1.31Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.35Å | 1.44Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.43Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.47Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.35Å | Aromatic |
| C02 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.39Å | Aromatic |
| C02 | N18 | doub | 1.31Å | 1.36Å | Aromatic |
| N15 | N18 | sing | 1.40Å | 1.32Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.48Å | |
| C14 | C20 | sing | 1.51Å | 1.52Å | |
| N01 | C21 | sing | 1.48Å | 1.42Å | |
| C21 | C22 | sing | 1.54Å | 1.47Å | |
| C22 | C23 | sing | 1.55Å | 1.50Å | |
| N01 | C24 | sing | 1.49Å | 1.44Å | |
| C23 | C24 | sing | 1.55Å | 1.51Å | |
| C22 | F25 | sing | 1.40Å | 1.29Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N04 | C05 | 102.6° | 109.8° |
| N04 | C03 | N07 | 110.3° | 108.2° |
| N04 | C03 | C09 | 123.5° | 125.9° |
| N01 | C05 | N04 | 124.7° | 125.6° |
| N01 | C05 | N06 | 121.7° | 125.6° |
| C05 | N01 | C21 | 122.7° | 111.0° |
| C05 | N01 | C24 | 126.9° | 111.0° |
| N04 | C05 | N06 | 113.6° | 108.8° |
| C05 | N06 | N07 | 106.1° | 106.7° |
| C03 | N07 | N06 | 107.2° | 106.5° |
| C03 | N07 | C08 | 127.9° | 126.7° |
| N07 | C03 | C09 | 126.1° | 125.9° |
| N06 | N07 | C08 | 124.9° | 126.8° |
| N07 | C08 | H27 | 109.5° | 109.4° |
| N07 | C08 | H26 | 109.5° | 109.5° |
| N07 | C08 | H28 | 109.4° | 109.5° |
| C03 | C09 | C10 | 105.6° | 109.5° |
| C03 | C09 | H29 | 110.4° | 109.5° |
| C03 | C09 | H30 | 110.4° | 109.5° |
| C02 | C10 | C09 | 105.2° | 109.5° |
| C10 | C02 | N17 | 129.3° | 125.2° |
| C10 | C02 | N18 | 122.7° | 125.2° |
| C02 | C10 | H31 | 110.5° | 109.5° |
| C02 | C10 | H32 | 110.5° | 109.5° |
| C09 | C10 | H31 | 110.5° | 109.5° |
| C09 | C10 | H32 | 110.5° | 109.5° |
| C10 | C09 | H29 | 110.4° | 109.4° |
| C10 | C09 | H30 | 110.4° | 109.5° |
| C11 | N12 | C13 | 121.4° | 121.3° |
| N12 | C11 | C14 | 121.2° | 121.2° |
| N12 | C11 | H33 | 119.4° | 119.5° |
| N12 | C13 | C16 | 118.7° | 119.6° |
| N12 | C13 | C19 | 120.8° | 120.1° |
| C11 | C14 | N15 | 116.2° | 119.7° |
| C11 | C14 | C20 | 121.6° | 120.2° |
| C14 | C11 | H33 | 119.4° | 119.4° |
| C14 | N15 | C16 | 123.8° | 119.3° |
| C14 | N15 | N18 | 129.9° | 134.4° |
| N15 | C14 | C20 | 121.8° | 120.1° |
| C13 | C16 | N15 | 117.9° | 118.9° |
| C13 | C16 | N17 | 131.7° | 133.8° |
| C16 | C13 | C19 | 120.4° | 120.2° |
| N15 | C16 | N17 | 110.3° | 107.3° |
| C16 | N15 | N18 | 105.8° | 106.3° |
| C02 | N17 | C16 | 105.2° | 109.8° |
| N17 | C02 | N18 | 107.9° | 109.6° |
| C02 | N18 | N15 | 110.7° | 107.0° |
| C13 | C19 | H35 | 109.5° | 109.5° |
| C13 | C19 | H36 | 109.4° | 109.4° |
| C13 | C19 | H34 | 109.5° | 109.4° |
| C14 | C20 | H38 | 109.5° | 109.4° |
| C14 | C20 | H37 | 109.5° | 109.5° |
| C14 | C20 | H39 | 109.4° | 109.5° |
| N01 | C21 | C22 | 103.6° | 107.1° |
| C21 | N01 | C24 | 109.7° | 105.8° |
| N01 | C21 | H40 | 110.9° | 109.9° |
| N01 | C21 | H41 | 110.9° | 110.1° |
| C21 | C22 | C23 | 102.0° | 105.2° |
| C21 | C22 | F25 | 107.3° | 110.4° |
| C22 | C21 | H40 | 110.9° | 109.9° |
| C22 | C21 | H41 | 110.9° | 109.9° |
| C21 | C22 | H42 | 110.8° | 110.4° |
| C22 | C23 | C24 | 97.7° | 102.9° |
| C23 | C22 | F25 | 111.7° | 110.3° |
| C23 | C22 | H42 | 110.4° | 110.2° |
| C22 | C23 | H43 | 112.3° | 110.7° |
| C22 | C23 | H44 | 112.3° | 110.7° |
| N01 | C24 | C23 | 103.0° | 103.2° |
| N01 | C24 | H46 | 111.0° | 110.7° |
| N01 | C24 | H45 | 111.0° | 110.8° |
| C24 | C23 | H43 | 112.3° | 110.7° |
| C24 | C23 | H44 | 112.3° | 110.7° |
| C23 | C24 | H46 | 111.1° | 110.7° |
| C23 | C24 | H45 | 111.0° | 110.6° |
| F25 | C22 | H42 | 114.0° | 110.3° |
| H31 | C10 | H32 | 109.5° | 109.4° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| H35 | C19 | H34 | 109.5° | 109.5° |
| H36 | C19 | H34 | 109.5° | 109.4° |
| H38 | C20 | H37 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H37 | C20 | H39 | 109.5° | 109.6° |
| H40 | C21 | H41 | 109.5° | 109.9° |
| H43 | C23 | H44 | 109.5° | 110.8° |
| H46 | C24 | H45 | 109.5° | 110.6° |
| H27 | C08 | H26 | 109.4° | 109.4° |
| H27 | C08 | H28 | 109.5° | 109.5° |
| H26 | C08 | H28 | 109.5° | 109.5° |
| H29 | C09 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N04 | C05 | N01 | 179.7° | 179.8° |
| C03 | N04 | C05 | N06 | 0.5° | 0.0° |
| N04 | C03 | N07 | C09 | 178.9° | 179.7° |
| N04 | C03 | N07 | N06 | 2.7° | 0.4° |
| N04 | C03 | N07 | C08 | 177.8° | 180.0° |
| N04 | C03 | C09 | C10 | 62.9° | 90.0° |
| N04 | C03 | C09 | H29 | 56.5° | 30.0° |
| N04 | C03 | C09 | H30 | 177.7° | 150.0° |
| N01 | C05 | N04 | N06 | 179.8° | 179.7° |
| N01 | C05 | N06 | N07 | 178.6° | 180.0° |
| C05 | N01 | C21 | C24 | 170.7° | 120.5° |
| C05 | N01 | C21 | C22 | 159.3° | 145.9° |
| C05 | N01 | C24 | C23 | 170.6° | 159.7° |
| C05 | N01 | C21 | H40 | 40.3° | 94.8° |
| C05 | N01 | C21 | H41 | 81.6° | 26.4° |
| C05 | N01 | C24 | H46 | 51.6° | 41.3° |
| C05 | N01 | C24 | H45 | 70.4° | 81.8° |
| C05 | N04 | C03 | N07 | 1.9° | 0.2° |
| N04 | C05 | N06 | N07 | 1.2° | 0.3° |
| C05 | N04 | C03 | C09 | 179.1° | 180.0° |
| N04 | C05 | N01 | C21 | 1.6° | 179.7° |
| N04 | C05 | N01 | C24 | 170.7° | 62.9° |
| C05 | N06 | N07 | C03 | 2.3° | 0.4° |
| C05 | N06 | N07 | C08 | 178.2° | 180.0° |
| N06 | C05 | N01 | C21 | 178.2° | 0.0° |
| N06 | C05 | N01 | C24 | 9.1° | 117.4° |
| C03 | N07 | N06 | C08 | 179.5° | 179.6° |
| N07 | C03 | C09 | C10 | 118.3° | 90.3° |
| C03 | N07 | C08 | H27 | 179.4° | 90.1° |
| C03 | N07 | C08 | H26 | 59.4° | 150.0° |
| C03 | N07 | C08 | H28 | 60.6° | 30.0° |
| N07 | C03 | C09 | H29 | 122.3° | 149.7° |
| N07 | C03 | C09 | H30 | 1.1° | 29.7° |
| N06 | N07 | C03 | C09 | 178.4° | 179.8° |
| N06 | N07 | C08 | H27 | 0.0° | 89.5° |
| N06 | N07 | C08 | H26 | 120.0° | 30.5° |
| N06 | N07 | C08 | H28 | 120.0° | 150.5° |
| C08 | N07 | C03 | C09 | 1.1° | 0.2° |
| N07 | C08 | H27 | H26 | 120.0° | 120.0° |
| N07 | C08 | H27 | H28 | 120.0° | 120.0° |
| N07 | C08 | H26 | H28 | 120.0° | 120.1° |
| C03 | C09 | C10 | C02 | 178.4° | 180.0° |
| C03 | C09 | C10 | H29 | 119.4° | 120.0° |
| C03 | C09 | C10 | H30 | 119.4° | 120.0° |
| C03 | C09 | C10 | H31 | 62.3° | 60.0° |
| C03 | C09 | C10 | H32 | 59.0° | 60.0° |
| C03 | C09 | H29 | H30 | 121.8° | 120.0° |
| C02 | C10 | C09 | H31 | 119.3° | 120.0° |
| C02 | C10 | C09 | H32 | 119.3° | 120.0° |
| C10 | C02 | N17 | N18 | 176.8° | 179.7° |
| C10 | C02 | N17 | C16 | 178.9° | 180.0° |
| C10 | C02 | N18 | N15 | 178.4° | 180.0° |
| C02 | C10 | H31 | H32 | 122.0° | 120.0° |
| C02 | C10 | C09 | H29 | 62.2° | 60.0° |
| C02 | C10 | C09 | H30 | 59.0° | 60.0° |
| C09 | C10 | C02 | N17 | 67.3° | 90.1° |
| C09 | C10 | C02 | N18 | 109.1° | 90.3° |
| C09 | C10 | H31 | H32 | 122.0° | 120.0° |
| C10 | C09 | H29 | H30 | 121.8° | 120.0° |
| N12 | C11 | C14 | H33 | 180.0° | 179.8° |
| N12 | C11 | C14 | N15 | 5.7° | 0.4° |
| C11 | N12 | C13 | C16 | 1.7° | 0.0° |
| C11 | N12 | C13 | C19 | 178.4° | 179.9° |
| N12 | C11 | C14 | C20 | 179.3° | 180.0° |
| C13 | N12 | C11 | C14 | 2.3° | 0.3° |
| N12 | C13 | C16 | C19 | 176.7° | 179.9° |
| N12 | C13 | C16 | N15 | 4.9° | 0.2° |
| N12 | C13 | C16 | N17 | 178.9° | 180.0° |
| C13 | N12 | C11 | H33 | 177.7° | 180.0° |
| N12 | C13 | C19 | H35 | 0.0° | 90.0° |
| N12 | C13 | C19 | H36 | 120.0° | 30.1° |
| N12 | C13 | C19 | H34 | 120.0° | 150.0° |
| C11 | C14 | N15 | C20 | 173.6° | 179.6° |
| C11 | C14 | N15 | C16 | 9.3° | 0.3° |
| C11 | C14 | N15 | N18 | 179.8° | 179.9° |
| C11 | C14 | C20 | H38 | 86.6° | 0.0° |
| C11 | C14 | C20 | H37 | 153.4° | 119.9° |
| C11 | C14 | C20 | H39 | 33.4° | 120.0° |
| C14 | N15 | C16 | C13 | 8.9° | 0.0° |
| C14 | N15 | C16 | N18 | 172.7° | 179.9° |
| C14 | N15 | C16 | N17 | 174.0° | 179.9° |
| C14 | N15 | N18 | C02 | 172.0° | 180.0° |
| N15 | C14 | C11 | H33 | 174.3° | 179.8° |
| N15 | C14 | C20 | H38 | 86.6° | 179.6° |
| N15 | C14 | C20 | H37 | 33.4° | 60.5° |
| N15 | C14 | C20 | H39 | 153.4° | 59.6° |
| C13 | C16 | N15 | N17 | 177.0° | 179.9° |
| C13 | C16 | N17 | C02 | 178.6° | 180.0° |
| C13 | C16 | N15 | N18 | 178.4° | 179.9° |
| C16 | C13 | C19 | H35 | 176.7° | 90.0° |
| C16 | C13 | C19 | H36 | 56.7° | 150.0° |
| C16 | C13 | C19 | H34 | 63.3° | 30.1° |
| N15 | C16 | N17 | C02 | 2.1° | 0.2° |
| C16 | N15 | N18 | C02 | 0.0° | 0.2° |
| N15 | C16 | C13 | C19 | 178.4° | 179.8° |
| C16 | N15 | C14 | C20 | 177.1° | 179.8° |
| N17 | C02 | N18 | N15 | 1.4° | 0.3° |
| N17 | C02 | C10 | H31 | 52.1° | 149.9° |
| N17 | C02 | C10 | H32 | 173.4° | 30.0° |
| C16 | N17 | C02 | N18 | 2.1° | 0.3° |
| N17 | C16 | N15 | N18 | 1.3° | 0.0° |
| N17 | C16 | C13 | C19 | 2.1° | 0.1° |
| N18 | C02 | C10 | H31 | 131.6° | 29.7° |
| N18 | C02 | C10 | H32 | 10.2° | 149.7° |
| N18 | N15 | C14 | C20 | 6.2° | 0.3° |
| C13 | C19 | H35 | H36 | 120.0° | 120.0° |
| C13 | C19 | H35 | H34 | 120.0° | 120.0° |
| C13 | C19 | H36 | H34 | 120.0° | 119.9° |
| C20 | C14 | C11 | H33 | 0.7° | 0.2° |
| C14 | C20 | H38 | H37 | 120.0° | 119.9° |
| C14 | C20 | H38 | H39 | 120.0° | 119.9° |
| C14 | C20 | H37 | H39 | 120.0° | 120.0° |
| N01 | C21 | C22 | H40 | 119.0° | 119.3° |
| N01 | C21 | C22 | H41 | 119.1° | 119.6° |
| N01 | C21 | C22 | C23 | 37.7° | 1.2° |
| C21 | N01 | C24 | C23 | 19.1° | 39.2° |
| N01 | C21 | C22 | F25 | 79.8° | 120.1° |
| N01 | C21 | H40 | H41 | 122.8° | 121.3° |
| N01 | C21 | C22 | H42 | 155.2° | 117.6° |
| C21 | N01 | C24 | H46 | 138.1° | 79.2° |
| C21 | N01 | C24 | H45 | 99.8° | 157.7° |
| C21 | C22 | C23 | F25 | 114.3° | 119.0° |
| C21 | C22 | C23 | H42 | 117.8° | 119.0° |
| C22 | C21 | N01 | C24 | 11.4° | 25.4° |
| C21 | C22 | C23 | C24 | 47.9° | 22.0° |
| C21 | C22 | F25 | H42 | 123.0° | 122.2° |
| C22 | C21 | H40 | H41 | 122.7° | 121.1° |
| C21 | C22 | C23 | H43 | 166.0° | 140.3° |
| C21 | C22 | C23 | H44 | 70.1° | 96.4° |
| C22 | C23 | C24 | N01 | 40.6° | 37.4° |
| C22 | C23 | C24 | H43 | 118.0° | 118.4° |
| C22 | C23 | C24 | H44 | 118.0° | 118.4° |
| C23 | C22 | F25 | H42 | 126.0° | 122.0° |
| C23 | C22 | C21 | H40 | 156.7° | 120.6° |
| C23 | C22 | C21 | H41 | 81.3° | 118.4° |
| C22 | C23 | H43 | H44 | 125.5° | 123.3° |
| C22 | C23 | C24 | H46 | 159.5° | 81.0° |
| C22 | C23 | C24 | H45 | 78.4° | 156.0° |
| N01 | C24 | C23 | H46 | 119.0° | 118.4° |
| N01 | C24 | C23 | H45 | 118.9° | 118.6° |
| C24 | N01 | C21 | H40 | 130.5° | 144.7° |
| C24 | N01 | C21 | H41 | 107.6° | 94.1° |
| N01 | C24 | C23 | H43 | 158.6° | 155.8° |
| N01 | C24 | C23 | H44 | 77.5° | 80.9° |
| N01 | C24 | H46 | H45 | 123.0° | 123.2° |
| C24 | C23 | C22 | F25 | 66.4° | 97.0° |
| C24 | C23 | C22 | H42 | 165.7° | 140.9° |
| C24 | C23 | H43 | H44 | 125.5° | 123.2° |
| C23 | C24 | H46 | H45 | 123.0° | 123.0° |
| F25 | C22 | C21 | H40 | 39.2° | 120.5° |
| F25 | C22 | C21 | H41 | 161.2° | 0.5° |
| F25 | C22 | C23 | H43 | 51.7° | 21.3° |
| F25 | C22 | C23 | H44 | 175.6° | 144.6° |
| H31 | C10 | C09 | H29 | 57.1° | 180.0° |
| H31 | C10 | C09 | H30 | 178.3° | 60.1° |
| H32 | C10 | C09 | H29 | 178.5° | 60.0° |
| H32 | C10 | C09 | H30 | 60.3° | NaN° |
| H35 | C19 | H36 | H34 | 120.0° | 120.1° |
| H38 | C20 | H37 | H39 | 120.0° | 120.0° |
| H40 | C21 | C22 | H42 | 85.7° | 1.7° |
| H41 | C21 | C22 | H42 | 36.2° | 122.8° |
| H42 | C22 | C23 | H43 | 76.3° | 100.8° |
| H42 | C22 | C23 | H44 | 47.6° | 22.6° |
| H43 | C23 | C24 | H46 | 82.4° | 37.3° |
| H43 | C23 | C24 | H45 | 39.7° | 85.7° |
| H44 | C23 | C24 | H46 | 41.5° | 160.6° |
| H44 | C23 | C24 | H45 | 163.6° | 37.6° |
| H27 | C08 | H26 | H28 | 120.0° | 120.0° |
