P01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5A | sing | 1.74Å | 1.78Å | |
| C5A | C6A | doub | 1.38Å | 1.39Å | Aromatic |
| C5A | C4A | sing | 1.38Å | 1.39Å | Aromatic |
| C6A | C1A | sing | 1.39Å | 1.39Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C1A | C2A | doub | 1.39Å | 1.40Å | Aromatic |
| C1A | N6 | sing | 1.40Å | 1.36Å | |
| C2A | C3A | sing | 1.38Å | 1.40Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C3A | C4A | doub | 1.38Å | 1.39Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| N6 | C6 | sing | 1.38Å | 1.37Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | 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 | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | N21 | sing | 1.39Å | 1.35Å | |
| N21 | C22 | sing | 1.46Å | 1.46Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C23 | O24 | sing | 1.43Å | 1.42Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5A | C6A | 116.3° | 120.0° |
| CL1 | C5A | C4A | 121.2° | 120.0° |
| C6A | C5A | C4A | 122.5° | 120.0° |
| C5A | C6A | C1A | 119.8° | 119.9° |
| C5A | C6A | H6A | 120.1° | 120.0° |
| C5A | C4A | C3A | 118.4° | 120.2° |
| C5A | C4A | H4A | 120.8° | 119.9° |
| C1A | C6A | H6A | 120.1° | 120.1° |
| C6A | C1A | C2A | 117.7° | 119.9° |
| C6A | C1A | N6 | 123.8° | 120.1° |
| C2A | C1A | N6 | 118.4° | 120.0° |
| C1A | C2A | C3A | 122.3° | 120.0° |
| C1A | C2A | H2A | 118.8° | 120.0° |
| C1A | N6 | C6 | 127.9° | 120.0° |
| C1A | N6 | HN6 | 116.0° | 119.9° |
| C3A | C2A | H2A | 118.9° | 120.0° |
| C2A | C3A | C4A | 119.3° | 120.1° |
| C2A | C3A | H3A | 120.3° | 120.0° |
| C4A | C3A | H3A | 120.4° | 119.9° |
| C3A | C4A | H4A | 120.8° | 120.0° |
| C6 | N6 | HN6 | 116.0° | 120.1° |
| N6 | C6 | C5 | 117.8° | 120.7° |
| N6 | C6 | N1 | 124.6° | 120.8° |
| C5 | C6 | N1 | 117.7° | 118.5° |
| C6 | C5 | N7 | 133.2° | 134.6° |
| C6 | C5 | C4 | 119.4° | 118.3° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| N7 | C5 | C4 | 107.4° | 107.2° |
| C5 | N7 | C8 | 104.8° | 109.5° |
| C5 | C4 | N9 | 111.1° | 106.0° |
| C5 | C4 | N3 | 123.1° | 119.2° |
| N7 | C8 | N9 | 109.5° | 109.9° |
| N7 | C8 | H8 | 125.2° | 125.1° |
| N9 | C4 | N3 | 125.7° | 134.8° |
| C4 | N9 | C10 | 116.0° | 126.3° |
| C4 | N9 | C8 | 107.2° | 107.5° |
| C4 | N3 | C2 | 117.5° | 120.6° |
| C10 | N9 | C8 | 136.8° | 126.3° |
| N9 | C10 | C11 | 110.6° | 109.5° |
| N9 | C10 | C12 | 111.8° | 109.5° |
| N9 | C10 | H10 | 108.8° | 109.5° |
| N9 | C8 | H8 | 125.3° | 125.0° |
| C11 | C10 | C12 | 114.0° | 109.4° |
| C11 | C10 | H10 | 106.4° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C12 | C10 | H10 | 104.9° | 109.5° |
| C10 | C12 | H121 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| C10 | C12 | H123 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| N3 | C2 | N1 | 121.3° | 122.2° |
| N3 | C2 | N21 | 117.8° | 118.9° |
| N1 | C2 | N21 | 120.9° | 118.9° |
| C2 | N21 | C22 | 122.2° | 120.0° |
| C2 | N21 | H21 | 118.9° | 120.0° |
| C22 | N21 | H21 | 118.9° | 120.0° |
| N21 | C22 | C25 | 109.2° | 109.5° |
| N21 | C22 | C23 | 110.4° | 109.5° |
| N21 | C22 | H22 | 110.2° | 109.5° |
| C25 | C22 | C23 | 112.8° | 109.5° |
| C25 | C22 | H22 | 107.8° | 109.5° |
| C22 | C25 | C26 | 110.4° | 109.5° |
| C22 | C25 | C27 | 111.3° | 109.5° |
| C22 | C25 | H25 | 108.5° | 109.5° |
| C23 | C22 | H22 | 106.4° | 109.5° |
| C22 | C23 | O24 | 111.9° | 109.5° |
| C22 | C23 | H231 | 108.1° | 109.5° |
| C22 | C23 | H232 | 108.7° | 109.5° |
| C26 | C25 | C27 | 112.1° | 109.4° |
| C26 | C25 | H25 | 107.6° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.5° |
| C27 | C25 | H25 | 106.6° | 109.5° |
| C25 | C27 | H271 | 109.4° | 109.5° |
| C25 | C27 | H272 | 109.5° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.4° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.4° |
| O24 | C23 | H231 | 108.1° | 109.5° |
| O24 | C23 | H232 | 108.7° | 109.4° |
| C23 | O24 | H24 | 109.5° | 106.8° |
| H231 | C23 | H232 | 111.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5A | C6A | C4A | 180.0° | 179.7° |
| CL1 | C5A | C6A | C1A | 179.5° | 179.8° |
| CL1 | C5A | C6A | H6A | 0.5° | 0.3° |
| CL1 | C5A | C4A | C3A | 179.9° | 180.0° |
| CL1 | C5A | C4A | H4A | 0.1° | 0.0° |
| C5A | C6A | C1A | H6A | 180.0° | 179.5° |
| C5A | C6A | C1A | C2A | 0.6° | 0.5° |
| C5A | C6A | C1A | N6 | 177.6° | 179.7° |
| C6A | C5A | C4A | C3A | 0.0° | 0.3° |
| C6A | C5A | C4A | H4A | 180.0° | 179.7° |
| C4A | C5A | C6A | C1A | 0.5° | 0.6° |
| C4A | C5A | C6A | H6A | 179.5° | 180.0° |
| C5A | C4A | C3A | C2A | 0.3° | 0.0° |
| C5A | C4A | C3A | H4A | 180.0° | 180.0° |
| C5A | C4A | C3A | H3A | 179.7° | 179.9° |
| C6A | C1A | C2A | N6 | 178.3° | 179.8° |
| C6A | C1A | C2A | C3A | 0.2° | 0.2° |
| C6A | C1A | C2A | H2A | 179.8° | 179.8° |
| C6A | C1A | N6 | C6 | 2.2° | 142.8° |
| C6A | C1A | N6 | HN6 | 177.8° | 37.2° |
| H6A | C6A | C1A | C2A | 179.4° | 179.9° |
| H6A | C6A | C1A | N6 | 2.4° | 0.2° |
| C1A | C2A | C3A | H2A | 180.0° | 179.9° |
| C1A | C2A | C3A | C4A | 0.3° | 0.1° |
| C1A | C2A | C3A | H3A | 179.8° | 180.0° |
| C2A | C1A | N6 | C6 | 176.0° | 37.4° |
| C2A | C1A | N6 | HN6 | 4.0° | 142.6° |
| N6 | C1A | C2A | C3A | 178.1° | 180.0° |
| N6 | C1A | C2A | H2A | 1.9° | 0.1° |
| C1A | N6 | C6 | HN6 | 180.0° | 180.0° |
| C1A | N6 | C6 | C5 | 173.0° | 174.3° |
| C1A | N6 | C6 | N1 | 7.6° | 5.7° |
| C2A | C3A | C4A | H3A | 180.0° | 179.9° |
| C2A | C3A | C4A | H4A | 179.7° | 180.0° |
| H2A | C2A | C3A | C4A | 179.7° | 180.0° |
| H2A | C2A | C3A | H3A | 0.3° | 0.1° |
| H3A | C3A | C4A | H4A | 0.3° | 0.1° |
| N6 | C6 | C5 | N1 | 179.4° | 180.0° |
| N6 | C6 | C5 | N7 | 0.6° | 0.0° |
| N6 | C6 | C5 | C4 | 179.5° | 180.0° |
| N6 | C6 | N1 | C2 | 179.8° | 180.0° |
| HN6 | N6 | C6 | C5 | 7.0° | 5.7° |
| HN6 | N6 | C6 | N1 | 172.4° | 174.3° |
| C6 | C5 | N7 | C4 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 179.7° | 180.0° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.2° |
| C5 | C6 | N1 | C2 | 0.4° | 0.1° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.2° |
| C6 | N1 | C2 | N21 | 179.9° | 180.0° |
| N7 | C5 | C4 | N9 | 0.3° | 0.0° |
| N7 | C5 | C4 | N3 | 179.9° | 179.7° |
| C5 | N7 | C8 | N9 | 0.9° | 0.0° |
| C5 | N7 | C8 | H8 | 179.1° | 180.0° |
| C4 | C5 | N7 | C8 | 0.4° | 0.0° |
| C5 | C4 | N9 | N3 | 179.7° | 179.7° |
| C5 | C4 | N9 | C10 | 179.9° | 180.0° |
| C5 | C4 | N9 | C8 | 0.9° | 0.0° |
| C5 | C4 | N3 | C2 | 0.5° | 0.5° |
| N7 | C8 | N9 | C4 | 1.2° | 0.0° |
| N7 | C8 | N9 | C10 | 179.8° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C4 | N9 | C10 | C8 | 178.5° | 180.0° |
| C4 | N9 | C10 | C11 | 106.2° | 120.0° |
| C4 | N9 | C10 | C12 | 125.6° | 120.0° |
| C4 | N9 | C10 | H10 | 10.2° | 0.0° |
| C4 | N9 | C8 | H8 | 178.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.2° | 179.8° |
| N3 | C4 | N9 | C10 | 0.4° | 0.3° |
| N3 | C4 | N9 | C8 | 179.3° | 179.7° |
| C4 | N3 | C2 | N1 | 0.8° | 0.5° |
| C4 | N3 | C2 | N21 | 180.0° | 179.7° |
| N9 | C10 | C11 | C12 | 127.0° | 120.0° |
| N9 | C10 | C11 | H10 | 117.9° | 120.0° |
| N9 | C10 | C12 | H10 | 117.7° | 120.0° |
| N9 | C10 | C11 | H111 | 134.5° | 60.0° |
| N9 | C10 | C11 | H112 | 14.5° | 180.0° |
| N9 | C10 | C11 | H113 | 105.5° | 60.0° |
| N9 | C10 | C12 | H121 | 174.6° | 180.0° |
| N9 | C10 | C12 | H122 | 54.6° | 59.9° |
| N9 | C10 | C12 | H123 | 65.4° | 60.0° |
| C10 | N9 | C8 | H8 | 0.2° | 0.1° |
| C8 | N9 | C10 | C11 | 75.2° | 60.0° |
| C8 | N9 | C10 | C12 | 53.0° | 59.9° |
| C8 | N9 | C10 | H10 | 168.4° | 180.0° |
| C11 | C10 | C12 | H10 | 115.9° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C12 | H121 | 48.3° | 60.0° |
| C11 | C10 | C12 | H122 | 71.8° | 60.0° |
| C11 | C10 | C12 | H123 | 168.3° | 180.0° |
| C12 | C10 | C11 | H111 | 98.5° | 60.0° |
| C12 | C10 | C11 | H112 | 141.5° | 60.0° |
| C12 | C10 | C11 | H113 | 21.4° | 180.0° |
| C10 | C12 | H121 | H122 | 120.0° | 120.0° |
| C10 | C12 | H121 | H123 | 120.0° | 119.9° |
| C10 | C12 | H122 | H123 | 120.0° | 120.0° |
| H10 | C10 | C11 | H111 | 16.6° | 180.0° |
| H10 | C10 | C11 | H112 | 103.4° | 60.0° |
| H10 | C10 | C11 | H113 | 136.6° | 60.0° |
| H10 | C10 | C12 | H121 | 67.6° | 60.0° |
| H10 | C10 | C12 | H122 | 172.3° | 180.0° |
| H10 | C10 | C12 | H123 | 52.3° | 60.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| N3 | C2 | N1 | N21 | 179.1° | 179.8° |
| N3 | C2 | N21 | C22 | 164.7° | 179.7° |
| N3 | C2 | N21 | H21 | 15.3° | 0.2° |
| N1 | C2 | N21 | C22 | 14.4° | 0.1° |
| N1 | C2 | N21 | H21 | 165.6° | 180.0° |
| C2 | N21 | C22 | H21 | 180.0° | 179.9° |
| C2 | N21 | C22 | C25 | 156.7° | 155.0° |
| C2 | N21 | C22 | C23 | 78.8° | 85.0° |
| C2 | N21 | C22 | H22 | 38.5° | 35.0° |
| N21 | C22 | C25 | C23 | 123.2° | 120.0° |
| N21 | C22 | C25 | H22 | 119.7° | 120.0° |
| N21 | C22 | C23 | H22 | 119.6° | 120.0° |
| N21 | C22 | C25 | C26 | 55.7° | 60.0° |
| N21 | C22 | C25 | C27 | 179.0° | 180.0° |
| N21 | C22 | C25 | H25 | 62.0° | 60.0° |
| N21 | C22 | C23 | O24 | 85.1° | 65.0° |
| N21 | C22 | C23 | H231 | 33.9° | 175.0° |
| N21 | C22 | C23 | H232 | 155.0° | 55.0° |
| H21 | N21 | C22 | C25 | 23.3° | 25.0° |
| H21 | N21 | C22 | C23 | 101.3° | 95.0° |
| H21 | N21 | C22 | H22 | 141.4° | 145.0° |
| C25 | C22 | C23 | H22 | 117.9° | 120.0° |
| C22 | C25 | C26 | C27 | 124.8° | 120.0° |
| C22 | C25 | C26 | H25 | 118.2° | 120.0° |
| C22 | C25 | C27 | H25 | 118.1° | 120.0° |
| C22 | C25 | C26 | H261 | 167.5° | 180.0° |
| C22 | C25 | C26 | H262 | 72.5° | 60.0° |
| C22 | C25 | C26 | H263 | 47.5° | 60.0° |
| C22 | C25 | C27 | H271 | 104.7° | 60.0° |
| C22 | C25 | C27 | H272 | 15.3° | 60.0° |
| C22 | C25 | C27 | H273 | 135.3° | 180.0° |
| C25 | C22 | C23 | O24 | 37.4° | 55.1° |
| C25 | C22 | C23 | H231 | 156.4° | 65.0° |
| C25 | C22 | C23 | H232 | 82.6° | 175.0° |
| C23 | C22 | C25 | C26 | 178.9° | 180.0° |
| C23 | C22 | C25 | C27 | 55.8° | 60.0° |
| C23 | C22 | C25 | H25 | 61.2° | 60.1° |
| C22 | C23 | O24 | H231 | 119.0° | 120.1° |
| C22 | C23 | O24 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 119.4° | 120.0° |
| C22 | C23 | O24 | H24 | 152.0° | 180.0° |
| H22 | C22 | C25 | C26 | 64.0° | 60.0° |
| H22 | C22 | C25 | C27 | 61.3° | 60.0° |
| H22 | C22 | C25 | H25 | 178.3° | 180.0° |
| H22 | C22 | C23 | O24 | 155.3° | 175.1° |
| H22 | C22 | C23 | H231 | 85.7° | 55.0° |
| H22 | C22 | C23 | H232 | 35.4° | 65.0° |
| C26 | C25 | C27 | H25 | 117.5° | 120.0° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | C25 | C27 | H271 | 131.0° | 60.0° |
| C26 | C25 | C27 | H272 | 109.0° | 180.0° |
| C26 | C25 | C27 | H273 | 11.0° | 60.0° |
| C27 | C25 | C26 | H261 | 67.7° | 60.0° |
| C27 | C25 | C26 | H262 | 52.3° | 180.0° |
| C27 | C25 | C26 | H263 | 172.3° | 60.0° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H273 | 120.0° | 120.1° |
| C25 | C27 | H272 | H273 | 120.1° | 120.0° |
| H25 | C25 | C26 | H261 | 49.2° | 60.0° |
| H25 | C25 | C26 | H262 | 169.3° | 60.0° |
| H25 | C25 | C26 | H263 | 70.7° | 180.0° |
| H25 | C25 | C27 | H271 | 13.5° | 180.0° |
| H25 | C25 | C27 | H272 | 133.4° | 60.0° |
| H25 | C25 | C27 | H273 | 106.5° | 59.9° |
| H261 | C26 | H262 | H263 | 120.0° | 119.9° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| O24 | C23 | H231 | H232 | 119.3° | 120.0° |
| H231 | C23 | O24 | H24 | 89.0° | 60.0° |
| H232 | C23 | O24 | H24 | 32.0° | 60.0° |
