015
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | H11 | sing | 1.01Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C26 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | O41 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C44 | sing | 1.53Å | 1.50Å | |
| C15 | N58 | sing | 1.47Å | 1.45Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | C28 | sing | 1.51Å | 1.45Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| O41 | HO4 | sing | 0.97Å | 0.95Å | |
| C44 | C45 | sing | 1.51Å | 1.45Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| N58 | H58 | sing | 1.01Å | 1.00Å | |
| N11 | H2 | sing | 1.01Å | 1.00Å | |
| N58 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N11 | H11 | 109.5° | 111.0° |
| N11 | C12 | C13 | 115.6° | 109.5° |
| N11 | C12 | C26 | 117.9° | 109.5° |
| N11 | C12 | H12 | 99.2° | 109.5° |
| C12 | N11 | H2 | 109.5° | 111.0° |
| H11 | N11 | H2 | 109.5° | 111.0° |
| C13 | C12 | C26 | 113.7° | 109.5° |
| C13 | C12 | H12 | 105.2° | 109.5° |
| C12 | C13 | C14 | 113.3° | 109.5° |
| C12 | C13 | O41 | 104.0° | 109.5° |
| C12 | C13 | H13 | 110.5° | 109.5° |
| C26 | C12 | H12 | 101.9° | 109.4° |
| C12 | C26 | C28 | 120.5° | 109.5° |
| C12 | C26 | H261 | 105.9° | 109.5° |
| C12 | C26 | H262 | 105.9° | 109.5° |
| C14 | C13 | O41 | 109.3° | 109.4° |
| C14 | C13 | H13 | 105.4° | 109.4° |
| C13 | C14 | C15 | 119.9° | 109.5° |
| C13 | C14 | H141 | 106.1° | 109.4° |
| C13 | C14 | H142 | 106.1° | 109.5° |
| O41 | C13 | H13 | 114.5° | 109.5° |
| C13 | O41 | HO4 | 109.5° | 114.0° |
| C15 | C14 | H141 | 106.1° | 109.5° |
| C15 | C14 | H142 | 106.1° | 109.5° |
| C14 | C15 | C44 | 106.7° | 109.5° |
| C14 | C15 | N58 | 114.0° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| H141 | C14 | H142 | 112.6° | 109.4° |
| C44 | C15 | N58 | 110.0° | 109.5° |
| C44 | C15 | H15 | 112.6° | 109.4° |
| C15 | C44 | C45 | 107.2° | 109.5° |
| C15 | C44 | H441 | 110.2° | 109.5° |
| C15 | C44 | H442 | 110.3° | 109.5° |
| N58 | C15 | H15 | 105.1° | 109.5° |
| C15 | N58 | H58 | 109.5° | 111.0° |
| C15 | N58 | H1 | 109.5° | 111.0° |
| C28 | C26 | H261 | 105.9° | 109.5° |
| C28 | C26 | H262 | 106.0° | 109.5° |
| C26 | C28 | C31 | 109.1° | 119.9° |
| C26 | C28 | C35 | 129.6° | 120.0° |
| H261 | C26 | H262 | 112.8° | 109.5° |
| C31 | C28 | C35 | 121.1° | 120.1° |
| C28 | C31 | C32 | 118.1° | 120.0° |
| C28 | C31 | H31 | 121.0° | 120.1° |
| C28 | C35 | C34 | 119.9° | 120.0° |
| C28 | C35 | H35 | 120.1° | 120.0° |
| C32 | C31 | H31 | 120.9° | 120.0° |
| C31 | C32 | C33 | 122.0° | 120.0° |
| C31 | C32 | H32 | 119.0° | 120.0° |
| C33 | C32 | H32 | 119.0° | 120.0° |
| C32 | C33 | C34 | 119.0° | 120.0° |
| C32 | C33 | H33 | 120.5° | 120.0° |
| C34 | C33 | H33 | 120.5° | 120.0° |
| C33 | C34 | C35 | 119.9° | 120.0° |
| C33 | C34 | H34 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.0° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C45 | C44 | H441 | 110.2° | 109.4° |
| C45 | C44 | H442 | 110.2° | 109.5° |
| C44 | C45 | C48 | 117.1° | 120.0° |
| C44 | C45 | C52 | 122.8° | 120.0° |
| H441 | C44 | H442 | 108.6° | 109.5° |
| C48 | C45 | C52 | 120.1° | 120.0° |
| C45 | C48 | C49 | 120.7° | 120.0° |
| C45 | C48 | H48 | 119.6° | 120.0° |
| C45 | C52 | C51 | 119.1° | 120.0° |
| C45 | C52 | H52 | 120.4° | 120.0° |
| C49 | C48 | H48 | 119.7° | 120.0° |
| C48 | C49 | C50 | 118.4° | 120.0° |
| C48 | C49 | H49 | 120.8° | 119.9° |
| C50 | C49 | H49 | 120.8° | 120.0° |
| C49 | C50 | C51 | 120.9° | 120.0° |
| C49 | C50 | H50 | 119.6° | 120.0° |
| C51 | C50 | H50 | 119.6° | 120.0° |
| C50 | C51 | C52 | 120.8° | 120.0° |
| C50 | C51 | H51 | 119.6° | 120.0° |
| C52 | C51 | H51 | 119.6° | 120.0° |
| C51 | C52 | H52 | 120.4° | 120.0° |
| H58 | N58 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N11 | H11 | H2 | 120.0° | 124.0° |
| N11 | C12 | C13 | C26 | 141.0° | 120.0° |
| N11 | C12 | C13 | H12 | 108.3° | 120.0° |
| N11 | C12 | C26 | H12 | 107.2° | 120.0° |
| N11 | C12 | C13 | C14 | 59.4° | 60.0° |
| N11 | C12 | C13 | O41 | 59.2° | 60.0° |
| N11 | C12 | C13 | H13 | 177.4° | 180.0° |
| N11 | C12 | C26 | C28 | 31.1° | 65.0° |
| N11 | C12 | C26 | H261 | 88.9° | 55.0° |
| N11 | C12 | C26 | H262 | 151.1° | 175.0° |
| H11 | N11 | C12 | C13 | 180.0° | 64.0° |
| H11 | N11 | C12 | C26 | 40.6° | 176.0° |
| H11 | N11 | C12 | H12 | 68.2° | 56.0° |
| C13 | C12 | C26 | H12 | 112.7° | 120.0° |
| C12 | C13 | C14 | O41 | 115.5° | 120.0° |
| C12 | C13 | C14 | H13 | 121.0° | 120.0° |
| C12 | C13 | O41 | H13 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 80.5° | 175.0° |
| C12 | C13 | C14 | H141 | 159.5° | 65.0° |
| C12 | C13 | C14 | H142 | 39.5° | 55.0° |
| C13 | C12 | C26 | C28 | 171.2° | 175.0° |
| C13 | C12 | C26 | H261 | 51.2° | 65.0° |
| C13 | C12 | C26 | H262 | 68.8° | 55.0° |
| C12 | C13 | O41 | HO4 | 180.0° | 60.0° |
| C13 | C12 | N11 | H2 | 60.0° | 60.0° |
| C26 | C12 | C13 | C14 | 159.6° | 180.0° |
| C26 | C12 | C13 | O41 | 81.8° | 60.0° |
| C26 | C12 | C13 | H13 | 41.5° | 60.0° |
| C12 | C26 | C28 | H261 | 120.0° | 120.0° |
| C12 | C26 | C28 | H262 | 120.0° | 120.0° |
| C12 | C26 | H261 | H262 | 115.4° | 120.0° |
| C12 | C26 | C28 | C31 | 98.2° | 90.0° |
| C12 | C26 | C28 | C35 | 75.6° | 90.3° |
| C26 | C12 | N11 | H2 | 160.6° | 60.0° |
| H12 | C12 | C13 | C14 | 48.9° | 60.0° |
| H12 | C12 | C13 | O41 | 167.5° | 179.9° |
| H12 | C12 | C13 | H13 | 69.2° | 59.9° |
| H12 | C12 | C26 | C28 | 76.1° | 55.0° |
| H12 | C12 | C26 | H261 | 163.9° | 175.0° |
| H12 | C12 | C26 | H262 | 43.9° | 65.0° |
| H12 | C12 | N11 | H2 | 51.9° | 180.0° |
| C14 | C13 | O41 | H13 | 117.9° | 119.9° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 115.7° | 120.0° |
| C13 | C14 | C15 | C44 | 167.0° | 175.0° |
| C13 | C14 | C15 | N58 | 45.3° | 65.0° |
| C13 | C14 | C15 | H15 | 71.4° | 55.0° |
| C14 | C13 | O41 | HO4 | 58.7° | 60.1° |
| O41 | C13 | C14 | C15 | 163.9° | 65.0° |
| O41 | C13 | C14 | H141 | 43.9° | 55.1° |
| O41 | C13 | C14 | H142 | 76.0° | 175.0° |
| H13 | C13 | C14 | C15 | 40.4° | 55.0° |
| H13 | C13 | C14 | H141 | 79.6° | 175.0° |
| H13 | C13 | C14 | H142 | 160.5° | 65.0° |
| H13 | C13 | O41 | HO4 | 59.2° | 180.0° |
| C15 | C14 | H141 | H142 | 115.7° | 120.0° |
| C14 | C15 | C44 | N58 | 124.2° | 120.0° |
| C14 | C15 | C44 | H15 | 118.9° | 120.0° |
| C14 | C15 | N58 | H15 | 118.6° | 120.0° |
| C14 | C15 | C44 | C45 | 163.0° | 175.0° |
| C14 | C15 | C44 | H441 | 77.0° | 65.0° |
| C14 | C15 | C44 | H442 | 43.0° | 55.0° |
| C14 | C15 | N58 | H58 | 180.0° | 60.0° |
| C14 | C15 | N58 | H1 | 60.0° | 176.1° |
| H141 | C14 | C15 | C44 | 47.0° | 65.0° |
| H141 | C14 | C15 | N58 | 74.7° | 55.0° |
| H141 | C14 | C15 | H15 | 168.6° | 175.0° |
| H142 | C14 | C15 | C44 | 73.0° | 55.0° |
| H142 | C14 | C15 | N58 | 165.3° | 175.0° |
| H142 | C14 | C15 | H15 | 48.6° | 65.0° |
| C44 | C15 | N58 | H15 | 121.5° | 119.9° |
| C15 | C44 | C45 | H441 | 120.0° | 120.0° |
| C15 | C44 | C45 | H442 | 120.0° | 120.0° |
| C15 | C44 | H441 | H442 | 120.9° | 120.0° |
| C15 | C44 | C45 | C48 | 100.8° | 90.0° |
| C15 | C44 | C45 | C52 | 82.1° | 90.3° |
| C44 | C15 | N58 | H58 | 60.1° | 60.0° |
| C44 | C15 | N58 | H1 | 179.9° | 63.9° |
| N58 | C15 | C44 | C45 | 72.8° | 65.0° |
| N58 | C15 | C44 | H441 | 47.2° | 55.0° |
| N58 | C15 | C44 | H442 | 167.2° | 175.0° |
| C15 | N58 | H58 | H1 | 120.0° | 123.9° |
| H15 | C15 | C44 | C45 | 44.1° | 55.0° |
| H15 | C15 | C44 | H441 | 164.1° | 175.0° |
| H15 | C15 | C44 | H442 | 75.9° | 65.0° |
| H15 | C15 | N58 | H58 | 61.4° | 180.0° |
| H15 | C15 | N58 | H1 | 58.6° | 56.0° |
| C28 | C26 | H261 | H262 | 115.5° | 120.0° |
| C26 | C28 | C31 | C35 | 174.3° | 179.7° |
| C26 | C28 | C31 | C32 | 173.2° | 180.0° |
| C26 | C28 | C31 | H31 | 6.7° | 0.0° |
| C26 | C28 | C35 | C34 | 171.8° | 179.8° |
| C26 | C28 | C35 | H35 | 8.2° | 0.0° |
| H261 | C26 | C28 | C31 | 141.8° | 30.0° |
| H261 | C26 | C28 | C35 | 44.4° | 149.7° |
| H262 | C26 | C28 | C31 | 21.8° | 150.0° |
| H262 | C26 | C28 | C35 | 164.5° | 29.7° |
| C28 | C31 | C32 | H31 | 180.0° | 180.0° |
| C28 | C31 | C32 | C33 | 0.2° | 0.0° |
| C28 | C31 | C32 | H32 | 179.8° | 180.0° |
| C31 | C28 | C35 | C34 | 1.2° | 0.5° |
| C31 | C28 | C35 | H35 | 178.7° | 179.7° |
| C35 | C28 | C31 | C32 | 1.1° | 0.3° |
| C35 | C28 | C31 | H31 | 178.9° | 179.7° |
| C28 | C35 | C34 | C33 | 0.1° | 0.5° |
| C28 | C35 | C34 | H35 | 180.0° | 179.7° |
| C28 | C35 | C34 | H34 | 179.9° | 179.7° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.3° | 0.0° |
| C31 | C32 | C33 | H33 | 178.6° | 180.0° |
| H31 | C31 | C32 | C33 | 179.8° | 180.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 1.2° | 0.2° |
| C32 | C33 | C34 | H34 | 178.8° | 180.0° |
| H32 | C32 | C33 | C34 | 178.7° | 180.0° |
| H32 | C32 | C33 | H33 | 1.4° | 0.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.8° |
| C33 | C34 | C35 | H35 | 179.9° | 179.8° |
| H33 | C33 | C34 | C35 | 178.8° | 179.8° |
| H33 | C33 | C34 | H34 | 1.2° | 0.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.0° |
| C45 | C44 | H441 | H442 | 120.9° | 120.0° |
| C44 | C45 | C48 | C52 | 177.1° | 179.8° |
| C44 | C45 | C48 | C49 | 177.8° | 180.0° |
| C44 | C45 | C48 | H48 | 2.1° | 0.0° |
| C44 | C45 | C52 | C51 | 177.1° | 179.8° |
| C44 | C45 | C52 | H52 | 2.9° | 0.0° |
| H441 | C44 | C45 | C48 | 19.2° | 30.0° |
| H441 | C44 | C45 | C52 | 157.9° | 149.8° |
| H442 | C44 | C45 | C48 | 139.1° | 150.0° |
| H442 | C44 | C45 | C52 | 37.9° | 29.8° |
| C45 | C48 | C49 | H48 | 180.0° | 179.9° |
| C45 | C48 | C49 | C50 | 1.0° | 0.1° |
| C45 | C48 | C49 | H49 | 179.0° | 180.0° |
| C48 | C45 | C52 | C51 | 0.1° | 0.4° |
| C48 | C45 | C52 | H52 | 179.9° | 179.7° |
| C52 | C45 | C48 | C49 | 0.7° | 0.3° |
| C52 | C45 | C48 | H48 | 179.3° | 179.8° |
| C45 | C52 | C51 | C50 | 0.2° | 0.4° |
| C45 | C52 | C51 | H52 | 180.0° | 179.8° |
| C45 | C52 | C51 | H51 | 179.9° | 179.7° |
| C48 | C49 | C50 | H49 | 180.0° | 179.9° |
| C48 | C49 | C50 | C51 | 0.7° | 0.0° |
| C48 | C49 | C50 | H50 | 179.3° | 180.0° |
| H48 | C48 | C49 | C50 | 179.0° | 180.0° |
| H48 | C48 | C49 | H49 | 1.0° | 0.1° |
| C49 | C50 | C51 | H50 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.1° | 0.1° |
| C49 | C50 | C51 | H51 | 179.9° | 180.0° |
| H49 | C49 | C50 | C51 | 179.3° | 179.9° |
| H49 | C49 | C50 | H50 | 0.7° | 0.1° |
| C50 | C51 | C52 | H51 | 180.0° | 179.9° |
| C50 | C51 | C52 | H52 | 179.8° | 179.8° |
| H50 | C50 | C51 | C52 | 179.9° | 179.8° |
| H50 | C50 | C51 | H51 | 0.2° | 0.0° |
| H51 | C51 | C52 | H52 | 0.1° | 0.1° |
