P84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O16 | sing | 1.36Å | 1.37Å | |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | I15 | sing | 2.09Å | 2.10Å | |
| C4 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | C9 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.47Å | |
| C6 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | I17 | sing | 2.09Å | 2.09Å | |
| C12 | N6 | sing | 1.47Å | 0.00Å | |
| C11 | N6 | sing | 1.47Å | 0.00Å | |
| C16 | N6 | sing | 1.47Å | 0.00Å | |
| C13 | C12 | sing | 1.53Å | 0.00Å | |
| C13 | C14 | sing | 1.53Å | 171.09Å | |
| C15 | C14 | sing | 1.53Å | 171.09Å | |
| C11 | C15 | sing | 1.53Å | 0.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 0.00Å | |
| C11 | H112 | sing | 1.09Å | 0.00Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 171.09Å | |
| C13 | H131 | sing | 1.09Å | 0.00Å | |
| C13 | H132 | sing | 1.09Å | 0.00Å | |
| C12 | H121 | sing | 1.09Å | 0.00Å | |
| C12 | H122 | sing | 1.09Å | 0.00Å | |
| C15 | H151 | sing | 1.09Å | 0.00Å | |
| C15 | H152 | sing | 1.09Å | 0.00Å | |
| C16 | H161 | sing | 1.09Å | 0.00Å | |
| C16 | H162 | sing | 1.09Å | 0.00Å | |
| C16 | H163 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 121.7° | 120.0° |
| C2 | C1 | C8 | 118.3° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | O16 | 118.8° | 120.1° |
| C4 | C1 | C8 | 120.1° | 120.0° |
| C1 | C4 | N5 | 113.7° | 109.5° |
| C1 | C4 | H41C | 108.4° | 109.5° |
| C1 | C4 | H42C | 108.4° | 109.4° |
| C1 | C8 | C10 | 121.2° | 120.1° |
| C1 | C8 | H8 | 119.4° | 120.0° |
| C3 | C2 | O16 | 120.9° | 120.0° |
| C2 | C3 | C6 | 121.0° | 119.9° |
| C2 | C3 | I15 | 119.3° | 120.1° |
| C2 | O16 | H16 | 109.5° | 113.9° |
| C6 | C3 | I15 | 119.6° | 120.1° |
| C3 | C6 | C10 | 119.1° | 120.1° |
| C3 | C6 | H6 | 120.5° | 120.0° |
| C4 | N5 | C9 | 114.2° | 111.0° |
| C4 | N5 | C14 | 111.1° | 111.0° |
| N5 | C4 | H41C | 108.4° | 109.5° |
| N5 | C4 | H42C | 108.4° | 109.5° |
| C9 | N5 | C14 | 111.9° | 111.0° |
| N5 | C9 | H91C | 109.5° | 109.4° |
| N5 | C9 | H92C | 109.4° | 109.5° |
| N5 | C9 | H93C | 109.5° | 109.5° |
| N5 | C14 | C13 | 78.3° | 109.5° |
| N5 | C14 | C15 | 78.3° | 109.6° |
| N5 | C14 | H141 | 78.3° | 109.5° |
| C6 | C10 | C8 | 120.0° | 120.0° |
| C6 | C10 | I17 | 121.0° | 120.0° |
| C10 | C6 | H6 | 120.4° | 119.9° |
| C8 | C10 | I17 | 119.0° | 120.0° |
| C10 | C8 | H8 | 119.4° | 120.0° |
| C12 | N6 | C11 | 90.0° | 111.1° |
| C12 | N6 | C16 | 90.0° | 111.0° |
| N6 | C12 | C13 | 90.0° | 109.5° |
| N6 | C12 | H121 | 90.0° | 109.5° |
| N6 | C12 | H122 | 90.0° | 109.4° |
| C11 | N6 | C16 | 90.0° | 111.0° |
| N6 | C11 | C15 | 90.0° | 109.6° |
| N6 | C11 | H111 | 90.0° | 109.5° |
| N6 | C11 | H112 | 90.0° | 109.4° |
| N6 | C16 | H161 | 90.0° | 109.4° |
| N6 | C16 | H162 | 90.0° | 109.5° |
| N6 | C16 | H163 | 90.0° | 109.5° |
| C12 | C13 | C14 | 90.0° | 109.3° |
| C12 | C13 | H131 | 90.0° | 109.5° |
| C12 | C13 | H132 | 90.0° | 109.5° |
| C13 | C12 | H121 | 90.0° | 109.5° |
| C13 | C12 | H122 | 90.0° | 109.5° |
| C13 | C14 | C15 | NaN° | 109.2° |
| C13 | C14 | H141 | NaN° | 109.5° |
| C14 | C13 | H131 | 90.0° | 109.5° |
| C14 | C13 | H132 | 90.0° | 109.5° |
| C14 | C15 | C11 | 90.0° | 109.3° |
| C15 | C14 | H141 | NaN° | 109.6° |
| C14 | C15 | H151 | 90.0° | 109.5° |
| C14 | C15 | H152 | 90.0° | 109.5° |
| C15 | C11 | H111 | 90.0° | 109.5° |
| C15 | C11 | H112 | 90.0° | 109.5° |
| C11 | C15 | H151 | 90.0° | 109.5° |
| C11 | C15 | H152 | 90.0° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H111 | C11 | H112 | 90.0° | 109.4° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.4° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H131 | C13 | H132 | 90.0° | 109.5° |
| H121 | C12 | H122 | 90.0° | 109.4° |
| H151 | C15 | H152 | 90.0° | 109.5° |
| H161 | C16 | H162 | 90.0° | 109.5° |
| H161 | C16 | H163 | 90.0° | 109.4° |
| H162 | C16 | H163 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C8 | 178.4° | 179.7° |
| C1 | C2 | C3 | O16 | 179.9° | 179.9° |
| C1 | C2 | C3 | C6 | 0.0° | 0.1° |
| C1 | C2 | C3 | I15 | 179.7° | 180.0° |
| C2 | C1 | C4 | N5 | 31.7° | 80.0° |
| C2 | C1 | C8 | C10 | 0.8° | 0.5° |
| C2 | C1 | C4 | H41C | 152.3° | 160.0° |
| C2 | C1 | C4 | H42C | 89.0° | 40.0° |
| C2 | C1 | C8 | H8 | 179.2° | 180.0° |
| C1 | C2 | O16 | H16 | 180.0° | 90.1° |
| C4 | C1 | C2 | C3 | 178.9° | 179.9° |
| C4 | C1 | C2 | O16 | 1.0° | 0.0° |
| C1 | C4 | N5 | H41C | 120.6° | 120.0° |
| C1 | C4 | N5 | H42C | 120.6° | 120.0° |
| C1 | C4 | N5 | C9 | 76.0° | 66.1° |
| C1 | C4 | N5 | C14 | 156.3° | 170.0° |
| C4 | C1 | C8 | C10 | 179.3° | 179.8° |
| C1 | C4 | H41C | H42C | 118.0° | 120.0° |
| C4 | C1 | C8 | H8 | 0.7° | 0.3° |
| C8 | C1 | C2 | C3 | 0.4° | 0.2° |
| C8 | C1 | C2 | O16 | 179.5° | 179.7° |
| C8 | C1 | C4 | N5 | 149.9° | 99.7° |
| C1 | C8 | C10 | C6 | 0.8° | 0.5° |
| C1 | C8 | C10 | H8 | 180.0° | 179.5° |
| C1 | C8 | C10 | I17 | 180.0° | 179.8° |
| C8 | C1 | C4 | H41C | 29.3° | 20.3° |
| C8 | C1 | C4 | H42C | 89.5° | 140.3° |
| C2 | C3 | C6 | I15 | 179.7° | 180.0° |
| C2 | C3 | C6 | C10 | 0.0° | 0.0° |
| C3 | C2 | O16 | H16 | 0.1° | 90.0° |
| C2 | C3 | C6 | H6 | 180.0° | 180.0° |
| O16 | C2 | C3 | C6 | 179.8° | 179.9° |
| O16 | C2 | C3 | I15 | 0.4° | 0.1° |
| C3 | C6 | C10 | H6 | 180.0° | 180.0° |
| C3 | C6 | C10 | C8 | 0.4° | 0.3° |
| C3 | C6 | C10 | I17 | 179.5° | 180.0° |
| I15 | C3 | C6 | C10 | 179.7° | 180.0° |
| I15 | C3 | C6 | H6 | 0.3° | 0.0° |
| C4 | N5 | C9 | C14 | 127.3° | 123.9° |
| C4 | N5 | C14 | C13 | 45.6° | 175.0° |
| C4 | N5 | C14 | C15 | 45.6° | 65.3° |
| N5 | C4 | H41C | H42C | 118.1° | 120.0° |
| C4 | N5 | C9 | H91C | 180.0° | 60.0° |
| C4 | N5 | C9 | H92C | 60.0° | 179.9° |
| C4 | N5 | C9 | H93C | 60.0° | 60.0° |
| C4 | N5 | C14 | H141 | 45.6° | 54.9° |
| C9 | N5 | C14 | C13 | 174.6° | 61.0° |
| C9 | N5 | C14 | C15 | 174.6° | 58.6° |
| C9 | N5 | C4 | H41C | 44.6° | 53.9° |
| C9 | N5 | C4 | H42C | 163.4° | 174.0° |
| N5 | C9 | H91C | H92C | 120.0° | 120.0° |
| N5 | C9 | H91C | H93C | 120.0° | 120.0° |
| N5 | C9 | H92C | H93C | 120.0° | 120.1° |
| C9 | N5 | C14 | H141 | 174.6° | 178.8° |
| N5 | C14 | C13 | C12 | 90.0° | 177.6° |
| N5 | C14 | C13 | C15 | 90.0° | 119.9° |
| N5 | C14 | C13 | H141 | 90.0° | 120.1° |
| N5 | C14 | C15 | H141 | 90.0° | 120.1° |
| N5 | C14 | C15 | C11 | 90.0° | 177.6° |
| C14 | N5 | C4 | H41C | 83.1° | 70.0° |
| C14 | N5 | C4 | H42C | 35.6° | 50.0° |
| C14 | N5 | C9 | H91C | 52.7° | 64.0° |
| C14 | N5 | C9 | H92C | 172.7° | 56.0° |
| C14 | N5 | C9 | H93C | 67.3° | 176.1° |
| N5 | C14 | C13 | H131 | 90.0° | 57.6° |
| N5 | C14 | C13 | H132 | 90.0° | 62.5° |
| N5 | C14 | C15 | H151 | 90.0° | 62.5° |
| N5 | C14 | C15 | H152 | 90.0° | 57.6° |
| C6 | C10 | C8 | I17 | 179.2° | 179.7° |
| C6 | C10 | C8 | H8 | 179.2° | 179.9° |
| C8 | C10 | C6 | H6 | 179.6° | 179.7° |
| I17 | C10 | C8 | H8 | 0.0° | 0.2° |
| I17 | C10 | C6 | H6 | 0.5° | 0.0° |
| C12 | N6 | C11 | C16 | 90.0° | 124.1° |
| N6 | C12 | C13 | H121 | 90.0° | 120.1° |
| N6 | C12 | C13 | H122 | 90.0° | 120.0° |
| N6 | C12 | C13 | C14 | 90.0° | 59.2° |
| C12 | N6 | C11 | C15 | 90.0° | 61.7° |
| C12 | N6 | C11 | H111 | 90.0° | 58.3° |
| C12 | N6 | C11 | H112 | 90.0° | 178.2° |
| N6 | C12 | C13 | H131 | 90.0° | 60.8° |
| N6 | C12 | C13 | H132 | 90.0° | 179.2° |
| N6 | C12 | H121 | H122 | 90.0° | 119.9° |
| C12 | N6 | C16 | H161 | 90.0° | 64.2° |
| C12 | N6 | C16 | H162 | 90.0° | 55.8° |
| C12 | N6 | C16 | H163 | 90.0° | 175.8° |
| C11 | N6 | C12 | C13 | 90.0° | 61.7° |
| N6 | C11 | C15 | C14 | 90.0° | 59.2° |
| N6 | C11 | C15 | H111 | 90.0° | 120.0° |
| N6 | C11 | C15 | H112 | 90.0° | 120.0° |
| N6 | C11 | H111 | H112 | 90.0° | 119.9° |
| C11 | N6 | C12 | H121 | 90.0° | 58.4° |
| C11 | N6 | C12 | H122 | 90.0° | 178.2° |
| N6 | C11 | C15 | H151 | 90.0° | 179.1° |
| N6 | C11 | C15 | H152 | 90.0° | 60.8° |
| C11 | N6 | C16 | H161 | 90.0° | 60.0° |
| C11 | N6 | C16 | H162 | 90.0° | 179.9° |
| C11 | N6 | C16 | H163 | 90.0° | 60.0° |
| C16 | N6 | C12 | C13 | 90.0° | 174.1° |
| C16 | N6 | C11 | C15 | 90.0° | 174.2° |
| C16 | N6 | C11 | H111 | 90.0° | 65.8° |
| C16 | N6 | C11 | H112 | 90.0° | 54.1° |
| C16 | N6 | C12 | H121 | 90.0° | 65.8° |
| C16 | N6 | C12 | H122 | 90.0° | 54.1° |
| N6 | C16 | H161 | H162 | 90.0° | 120.0° |
| N6 | C16 | H161 | H163 | 90.0° | 120.0° |
| N6 | C16 | H162 | H163 | 90.0° | 120.0° |
| C12 | C13 | C14 | H131 | 90.0° | 120.0° |
| C12 | C13 | C14 | H132 | 90.0° | 119.9° |
| C12 | C13 | C14 | C15 | 90.0° | 57.7° |
| C12 | C13 | C14 | H141 | 90.0° | 62.3° |
| C12 | C13 | H131 | H132 | 90.0° | 120.1° |
| C13 | C12 | H121 | H122 | 90.0° | 120.0° |
| C13 | C14 | C15 | H141 | 90.0° | 119.9° |
| C13 | C14 | C15 | C11 | 90.0° | 57.6° |
| C14 | C13 | H131 | H132 | 90.0° | 120.1° |
| C14 | C13 | C12 | H121 | 90.0° | 60.9° |
| C14 | C13 | C12 | H122 | 90.0° | 179.2° |
| C13 | C14 | C15 | H151 | 90.0° | 177.6° |
| C13 | C14 | C15 | H152 | 90.0° | 62.3° |
| C14 | C15 | C11 | H151 | 90.0° | 119.9° |
| C14 | C15 | C11 | H152 | 90.0° | 120.0° |
| C14 | C15 | C11 | H111 | 90.0° | 60.8° |
| C14 | C15 | C11 | H112 | 90.0° | 179.2° |
| C15 | C14 | C13 | H131 | 90.0° | 62.3° |
| C15 | C14 | C13 | H132 | 90.0° | 177.6° |
| C14 | C15 | H151 | H152 | 90.0° | 120.1° |
| C15 | C11 | H111 | H112 | 90.0° | 120.0° |
| C11 | C15 | C14 | H141 | 90.0° | 62.3° |
| C11 | C15 | H151 | H152 | 90.0° | 120.1° |
| H111 | C11 | C15 | H151 | 90.0° | 59.1° |
| H111 | C11 | C15 | H152 | 90.0° | 179.2° |
| H112 | C11 | C15 | H151 | 90.0° | 60.9° |
| H112 | C11 | C15 | H152 | 90.0° | 59.3° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H141 | C14 | C13 | H131 | 90.0° | 177.7° |
| H141 | C14 | C13 | H132 | 90.0° | 57.6° |
| H141 | C14 | C15 | H151 | 90.0° | 57.7° |
| H141 | C14 | C15 | H152 | 90.0° | 177.7° |
| H131 | C13 | C12 | H121 | 90.0° | 179.1° |
| H131 | C13 | C12 | H122 | 90.0° | 59.2° |
| H132 | C13 | C12 | H121 | 90.0° | 59.1° |
| H132 | C13 | C12 | H122 | 90.0° | 60.9° |
| H161 | C16 | H162 | H163 | 90.0° | 120.0° |
