P86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | I1 | sing | 2.10Å | 2.12Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C03 | sing | 1.47Å | 1.51Å | |
| N1 | C16 | sing | 1.47Å | 1.50Å | |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| C02 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.52Å | |
| N2 | C11 | sing | 1.47Å | 1.52Å | |
| N2 | C13 | sing | 1.47Å | 1.51Å | |
| C03 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | I2 | sing | 2.09Å | 2.12Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C3 | 120.7° | 120.1° |
| C02 | C01 | I1 | 121.0° | 120.0° |
| C01 | C02 | C4 | 118.2° | 120.1° |
| C01 | C02 | H02 | 120.9° | 120.0° |
| C3 | C01 | I1 | 118.4° | 120.0° |
| C01 | C3 | C1 | 120.3° | 120.1° |
| C01 | C3 | H3 | 119.8° | 119.9° |
| C2 | C1 | C3 | 119.4° | 120.0° |
| C2 | C1 | C7 | 119.9° | 120.0° |
| C1 | C2 | N1 | 111.8° | 109.4° |
| C1 | C2 | H21C | 108.9° | 109.5° |
| C1 | C2 | H22C | 108.9° | 109.5° |
| C3 | C1 | C7 | 120.6° | 120.0° |
| C1 | C3 | H3 | 119.9° | 120.0° |
| C1 | C7 | O1 | 119.5° | 120.1° |
| C1 | C7 | C4 | 117.4° | 119.9° |
| C2 | N1 | C03 | 111.6° | 111.0° |
| C2 | N1 | C16 | 110.1° | 111.0° |
| N1 | C2 | H21C | 108.9° | 109.5° |
| N1 | C2 | H22C | 108.9° | 109.5° |
| C03 | N1 | C16 | 112.6° | 111.2° |
| N1 | C03 | C8 | 109.3° | 109.5° |
| N1 | C03 | H031 | 109.5° | 109.5° |
| N1 | C03 | H032 | 109.5° | 109.5° |
| N1 | C16 | C15 | 111.6° | 109.5° |
| N1 | C16 | H161 | 108.9° | 109.4° |
| N1 | C16 | H162 | 109.0° | 109.5° |
| O1 | C7 | C4 | 123.1° | 120.0° |
| C7 | O1 | H1 | 109.5° | 114.0° |
| C02 | C4 | C7 | 122.9° | 119.9° |
| C02 | C4 | I2 | 118.5° | 120.0° |
| C4 | C02 | H02 | 120.9° | 120.0° |
| C10 | N2 | C11 | 110.6° | 111.0° |
| C10 | N2 | C13 | 112.7° | 111.0° |
| N2 | C10 | C8 | 114.6° | 109.5° |
| N2 | C10 | C15 | 112.6° | 109.5° |
| N2 | C10 | H10 | 106.4° | 109.5° |
| C11 | N2 | C13 | 111.0° | 111.0° |
| N2 | C11 | C12 | 113.2° | 109.5° |
| N2 | C11 | H111 | 108.5° | 109.5° |
| N2 | C11 | H112 | 108.6° | 109.5° |
| N2 | C13 | C14 | 113.2° | 109.5° |
| N2 | C13 | H131 | 108.5° | 109.5° |
| N2 | C13 | H132 | 108.5° | 109.5° |
| C03 | C8 | C10 | 106.0° | 109.3° |
| C8 | C03 | H031 | 109.5° | 109.4° |
| C8 | C03 | H032 | 109.5° | 109.4° |
| C03 | C8 | H81C | 110.3° | 109.6° |
| C03 | C8 | H82C | 110.3° | 109.5° |
| C7 | C4 | I2 | 118.6° | 120.0° |
| C8 | C10 | C15 | 109.9° | 109.2° |
| C8 | C10 | H10 | 106.4° | 109.5° |
| C10 | C8 | H81C | 110.3° | 109.5° |
| C10 | C8 | H82C | 110.3° | 109.4° |
| C10 | C15 | C16 | 107.4° | 109.3° |
| C15 | C10 | H10 | 106.3° | 109.6° |
| C10 | C15 | H151 | 110.0° | 109.4° |
| C10 | C15 | H152 | 110.0° | 109.5° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 108.5° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.4° | 109.5° |
| C14 | C13 | H131 | 108.5° | 109.5° |
| C14 | C13 | H132 | 108.5° | 109.4° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.0° | 109.4° |
| C15 | C16 | H162 | 108.9° | 109.5° |
| C16 | C15 | H151 | 110.0° | 109.5° |
| C16 | C15 | H152 | 110.0° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C3 | I1 | 179.5° | 179.7° |
| C02 | C01 | C3 | C1 | 0.1° | 0.0° |
| C01 | C02 | C4 | H02 | 180.0° | 179.9° |
| C01 | C02 | C4 | C7 | 0.4° | 0.1° |
| C01 | C02 | C4 | I2 | 178.9° | 179.9° |
| C02 | C01 | C3 | H3 | 179.9° | 179.9° |
| C01 | C3 | C1 | C2 | 176.8° | 180.0° |
| C01 | C3 | C1 | H3 | 180.0° | 179.9° |
| C01 | C3 | C1 | C7 | 0.1° | 0.1° |
| C3 | C01 | C02 | C4 | 0.2° | 0.1° |
| C3 | C01 | C02 | H02 | 179.7° | 180.0° |
| I1 | C01 | C3 | C1 | 179.4° | 179.6° |
| I1 | C01 | C02 | C4 | 179.2° | 179.7° |
| I1 | C01 | C02 | H02 | 0.8° | 0.4° |
| I1 | C01 | C3 | H3 | 0.6° | 0.3° |
| C2 | C1 | C3 | C7 | 176.7° | 179.8° |
| C1 | C2 | N1 | H21C | 120.4° | 120.0° |
| C1 | C2 | N1 | H22C | 120.3° | 120.0° |
| C1 | C2 | N1 | C03 | 153.4° | 170.0° |
| C1 | C2 | N1 | C16 | 80.8° | 65.8° |
| C2 | C1 | C7 | O1 | 5.1° | 0.1° |
| C2 | C1 | C7 | C4 | 176.9° | 180.0° |
| C2 | C1 | C3 | H3 | 3.2° | 0.1° |
| C1 | C2 | H21C | H22C | 118.9° | 120.0° |
| C3 | C1 | C2 | N1 | 150.3° | 100.1° |
| C3 | C1 | C7 | O1 | 178.2° | 179.9° |
| C3 | C1 | C7 | C4 | 0.2° | 0.1° |
| C3 | C1 | C2 | H21C | 30.0° | 19.9° |
| C3 | C1 | C2 | H22C | 89.3° | 140.0° |
| C7 | C1 | C2 | N1 | 32.9° | 80.1° |
| C1 | C7 | O1 | C4 | 177.8° | 179.9° |
| C1 | C7 | C4 | C02 | 0.4° | 0.1° |
| C1 | C7 | C4 | I2 | 178.9° | 180.0° |
| C7 | C1 | C3 | H3 | 179.9° | 180.0° |
| C7 | C1 | C2 | H21C | 153.3° | 159.9° |
| C7 | C1 | C2 | H22C | 87.4° | 39.9° |
| C1 | C7 | O1 | H1 | 180.0° | 90.0° |
| C2 | N1 | C03 | C16 | 124.5° | 124.0° |
| C2 | N1 | C03 | C8 | 177.9° | 174.2° |
| C2 | N1 | C16 | C15 | 179.8° | 174.1° |
| N1 | C2 | H21C | H22C | 118.9° | 120.0° |
| C2 | N1 | C03 | H031 | 62.2° | 65.8° |
| C2 | N1 | C03 | H032 | 57.9° | 54.2° |
| C2 | N1 | C16 | H161 | 59.9° | 54.2° |
| C2 | N1 | C16 | H162 | 59.5° | 65.8° |
| N1 | C03 | C8 | H031 | 120.0° | 120.1° |
| N1 | C03 | C8 | H032 | 120.0° | 120.0° |
| N1 | C03 | C8 | C10 | 62.0° | 59.2° |
| C03 | N1 | C16 | C15 | 54.5° | 61.8° |
| C03 | N1 | C2 | H21C | 86.2° | 70.0° |
| C03 | N1 | C2 | H22C | 33.1° | 50.0° |
| N1 | C03 | H031 | H032 | 120.0° | 120.0° |
| C03 | N1 | C16 | H161 | 174.9° | 178.2° |
| C03 | N1 | C16 | H162 | 65.8° | 58.2° |
| N1 | C03 | C8 | H81C | 178.6° | 179.1° |
| N1 | C03 | C8 | H82C | 57.5° | 60.7° |
| C16 | N1 | C03 | C8 | 57.7° | 61.8° |
| N1 | C16 | C15 | C10 | 55.3° | 59.2° |
| N1 | C16 | C15 | H161 | 120.3° | 120.0° |
| N1 | C16 | C15 | H162 | 120.3° | 120.0° |
| C16 | N1 | C2 | H21C | 39.6° | 54.2° |
| C16 | N1 | C2 | H22C | 158.9° | 174.2° |
| C16 | N1 | C03 | H031 | 62.3° | 58.2° |
| C16 | N1 | C03 | H032 | 177.7° | 178.3° |
| N1 | C16 | H161 | H162 | 119.0° | 120.0° |
| N1 | C16 | C15 | H151 | 175.0° | 179.1° |
| N1 | C16 | C15 | H152 | 64.4° | 60.7° |
| O1 | C7 | C4 | C02 | 178.2° | 180.0° |
| O1 | C7 | C4 | I2 | 3.2° | 0.1° |
| C02 | C4 | C7 | I2 | 178.6° | 180.0° |
| C10 | N2 | C11 | C13 | 125.9° | 124.0° |
| N2 | C10 | C8 | C03 | 165.7° | 177.6° |
| N2 | C10 | C8 | C15 | 128.0° | 119.9° |
| N2 | C10 | C8 | H10 | 117.3° | 120.1° |
| N2 | C10 | C15 | H10 | 116.2° | 120.2° |
| C10 | N2 | C11 | C12 | 146.5° | 165.7° |
| C10 | N2 | C13 | C14 | 145.9° | 56.4° |
| N2 | C10 | C15 | C16 | 168.2° | 177.6° |
| C10 | N2 | C11 | H111 | 93.0° | 45.7° |
| C10 | N2 | C11 | H112 | 25.9° | 74.3° |
| C10 | N2 | C13 | H131 | 25.3° | 63.6° |
| C10 | N2 | C13 | H132 | 93.5° | 176.4° |
| N2 | C10 | C8 | H81C | 46.3° | 62.4° |
| N2 | C10 | C8 | H82C | 74.8° | 57.6° |
| N2 | C10 | C15 | H151 | 48.6° | 62.5° |
| N2 | C10 | C15 | H152 | 72.1° | 57.6° |
| C11 | N2 | C10 | C8 | 160.7° | 180.0° |
| C11 | N2 | C10 | C15 | 72.7° | 60.3° |
| N2 | C11 | C12 | H111 | 120.5° | 120.0° |
| N2 | C11 | C12 | H112 | 120.6° | 120.0° |
| C11 | N2 | C13 | C14 | 89.4° | 67.6° |
| C11 | N2 | C10 | H10 | 43.4° | 59.9° |
| N2 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | N2 | C13 | H131 | 150.0° | 172.4° |
| C11 | N2 | C13 | H132 | 31.2° | 52.4° |
| N2 | C11 | C12 | H121 | 180.0° | 56.1° |
| N2 | C11 | C12 | H122 | 60.0° | 176.1° |
| N2 | C11 | C12 | H123 | 60.0° | 63.9° |
| C13 | N2 | C10 | C8 | 74.4° | 56.0° |
| C13 | N2 | C10 | C15 | 52.3° | 175.7° |
| C13 | N2 | C11 | C12 | 87.7° | 70.3° |
| N2 | C13 | C14 | H131 | 120.6° | 120.0° |
| N2 | C13 | C14 | H132 | 120.6° | 120.0° |
| C13 | N2 | C10 | H10 | 168.3° | 64.1° |
| C13 | N2 | C11 | H111 | 32.9° | 169.6° |
| C13 | N2 | C11 | H112 | 151.8° | 49.7° |
| N2 | C13 | H131 | H132 | 118.3° | 120.0° |
| N2 | C13 | C14 | H141 | 180.0° | 63.3° |
| N2 | C13 | C14 | H142 | 60.0° | 56.7° |
| N2 | C13 | C14 | H143 | 60.0° | 176.7° |
| C03 | C8 | C10 | H81C | 119.5° | 120.0° |
| C03 | C8 | C10 | H82C | 119.5° | 120.0° |
| C03 | C8 | C10 | C15 | 66.2° | 57.6° |
| C8 | C03 | H031 | H032 | 120.1° | 119.9° |
| C03 | C8 | C10 | H10 | 48.4° | 62.3° |
| C03 | C8 | H81C | H82C | 121.6° | 120.2° |
| C7 | C4 | C02 | H02 | 179.6° | 180.0° |
| C4 | C7 | O1 | H1 | 2.2° | 90.1° |
| I2 | C4 | C02 | H02 | 1.0° | 0.0° |
| C8 | C10 | C15 | H10 | 114.7° | 119.9° |
| C8 | C10 | C15 | C16 | 62.6° | 57.6° |
| C10 | C8 | C03 | H031 | 58.0° | 60.9° |
| C10 | C8 | C03 | H032 | 178.1° | 179.2° |
| C10 | C8 | H81C | H82C | 121.6° | 120.0° |
| C8 | C10 | C15 | H151 | 177.7° | 177.5° |
| C8 | C10 | C15 | H152 | 57.0° | 62.3° |
| C10 | C15 | C16 | H151 | 119.7° | 119.8° |
| C10 | C15 | C16 | H152 | 119.7° | 119.9° |
| C10 | C15 | C16 | H161 | 175.6° | 179.2° |
| C10 | C15 | C16 | H162 | 65.0° | 60.8° |
| C15 | C10 | C8 | H81C | 174.3° | 177.6° |
| C15 | C10 | C8 | H82C | 53.3° | 62.3° |
| C10 | C15 | H151 | H152 | 121.0° | 120.1° |
| C12 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C14 | C13 | H131 | H132 | 118.3° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | C15 | C10 | H10 | 52.1° | 62.2° |
| C16 | C15 | H151 | H152 | 120.9° | 120.2° |
| H031 | C03 | C8 | H81C | 61.5° | 59.1° |
| H031 | C03 | C8 | H82C | 177.5° | 179.2° |
| H032 | C03 | C8 | H81C | 58.6° | 60.8° |
| H032 | C03 | C8 | H82C | 62.5° | 59.3° |
| H161 | C16 | C15 | H151 | 64.7° | 61.0° |
| H161 | C16 | C15 | H152 | 55.9° | 59.3° |
| H162 | C16 | C15 | H151 | 54.7° | 59.0° |
| H162 | C16 | C15 | H152 | 175.3° | 179.2° |
| H10 | C10 | C8 | H81C | 71.1° | 57.7° |
| H10 | C10 | C8 | H82C | 167.9° | 177.7° |
| H10 | C10 | C15 | H151 | 67.6° | 57.7° |
| H10 | C10 | C15 | H152 | 171.7° | 177.8° |
| H111 | C11 | C12 | H121 | 59.4° | 64.0° |
| H111 | C11 | C12 | H122 | 179.4° | 56.1° |
| H111 | C11 | C12 | H123 | 60.5° | 176.1° |
| H112 | C11 | C12 | H121 | 59.4° | 176.1° |
| H112 | C11 | C12 | H122 | 60.6° | 63.9° |
| H112 | C11 | C12 | H123 | 179.4° | 56.1° |
| H131 | C13 | C14 | H141 | 59.5° | 176.7° |
| H131 | C13 | C14 | H142 | 179.5° | 63.3° |
| H131 | C13 | C14 | H143 | 60.6° | 56.7° |
| H132 | C13 | C14 | H141 | 59.4° | 56.7° |
| H132 | C13 | C14 | H142 | 60.6° | 176.7° |
| H132 | C13 | C14 | H143 | 179.4° | 63.3° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
