JTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.31Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H15A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 110.9° | 109.5° |
| C1 | C2 | C3 | 111.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.4° |
| C2 | N1 | C4 | 110.8° | 111.0° |
| N1 | C2 | C3 | 108.8° | 109.5° |
| C2 | N1 | HN1 | 109.0° | 111.0° |
| N1 | C2 | H2 | 109.6° | 109.4° |
| N1 | C4 | C5 | 109.7° | 109.5° |
| C4 | N1 | HN1 | 109.0° | 111.0° |
| N1 | C4 | H4 | 109.4° | 109.5° |
| N1 | C4 | H4A | 109.4° | 109.5° |
| O1 | C5 | C4 | 110.4° | 109.5° |
| O1 | C5 | C6 | 110.5° | 109.4° |
| C5 | O1 | HO1 | 109.5° | 114.1° |
| O1 | C5 | H5 | 107.6° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.4° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.4° |
| C6 | O2 | C7 | 122.1° | 117.0° |
| O2 | C6 | C5 | 108.7° | 109.5° |
| O2 | C6 | H6 | 109.8° | 109.4° |
| O2 | C6 | H6A | 109.7° | 109.5° |
| O2 | C7 | C8 | 120.3° | 120.1° |
| O2 | C7 | C12 | 120.4° | 120.0° |
| C4 | C5 | C6 | 107.6° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.4° |
| C5 | C4 | H4A | 109.4° | 109.4° |
| C4 | C5 | H5 | 110.4° | 109.5° |
| C6 | C5 | H5 | 110.3° | 109.5° |
| C5 | C6 | H6 | 109.7° | 109.5° |
| C5 | C6 | H6A | 109.7° | 109.5° |
| C8 | C7 | C12 | 119.4° | 119.9° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C7 | C12 | C11 | 120.2° | 119.9° |
| C7 | C12 | C13 | 121.0° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.9° | 120.1° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | C13 | 118.9° | 120.0° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C12 | C13 | C14 | 108.9° | 109.5° |
| C12 | C13 | H13 | 109.6° | 109.5° |
| C12 | C13 | H13A | 109.6° | 109.5° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C14 | C13 | H13 | 109.7° | 109.4° |
| C14 | C13 | H13A | 109.7° | 109.4° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.1° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C14 | C15 | H15A | 120.0° | 119.9° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.4° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.6° | 109.5° |
| H6 | C6 | H6A | 109.2° | 109.5° |
| H13 | C13 | H13A | 109.3° | 109.5° |
| H15 | C15 | H15A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 122.4° | 120.1° |
| C1 | C2 | N1 | H2 | 118.1° | 119.9° |
| C1 | C2 | N1 | C4 | 62.7° | 85.0° |
| C1 | C2 | C3 | H2 | 118.1° | 120.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | N1 | HN1 | 57.3° | 39.0° |
| C1 | C2 | C3 | H3 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3A | 60.0° | 180.0° |
| C1 | C2 | C3 | H3B | 60.0° | 60.1° |
| C2 | N1 | C4 | HN1 | 120.0° | 123.9° |
| N1 | C2 | C3 | H2 | 119.6° | 120.0° |
| C2 | N1 | C4 | C5 | 173.0° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H1A | 60.0° | 59.9° |
| N1 | C2 | C1 | H1B | 60.0° | 180.0° |
| N1 | C2 | C3 | H3 | 57.7° | 180.0° |
| N1 | C2 | C3 | H3A | 62.3° | 60.0° |
| N1 | C2 | C3 | H3B | 177.7° | 60.0° |
| C2 | N1 | C4 | H4 | 53.0° | 60.0° |
| C2 | N1 | C4 | H4A | 67.0° | 60.0° |
| N1 | C4 | C5 | O1 | 45.1° | 60.0° |
| C4 | N1 | C2 | C3 | 174.9° | 155.0° |
| N1 | C4 | C5 | H4 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4A | 120.0° | 120.0° |
| N1 | C4 | C5 | C6 | 165.7° | 180.0° |
| C4 | N1 | C2 | H2 | 55.4° | 35.0° |
| N1 | C4 | H4 | H4A | 119.9° | 120.1° |
| N1 | C4 | C5 | H5 | 73.8° | 60.0° |
| O1 | C5 | C6 | O2 | 172.8° | 65.0° |
| O1 | C5 | C4 | C6 | 120.7° | 120.0° |
| O1 | C5 | C4 | H5 | 118.8° | 120.0° |
| O1 | C5 | C6 | H5 | 118.8° | 120.0° |
| O1 | C5 | C4 | H4 | 165.1° | 180.0° |
| O1 | C5 | C4 | H4A | 74.9° | 60.0° |
| O1 | C5 | C6 | H6 | 52.8° | 55.0° |
| O1 | C5 | C6 | H6A | 67.2° | 175.0° |
| C3 | C2 | C1 | H1 | 58.9° | 60.1° |
| C3 | C2 | C1 | H1A | 61.1° | 180.0° |
| C3 | C2 | C1 | H1B | 178.9° | 59.9° |
| C3 | C2 | N1 | HN1 | 65.1° | 81.1° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| O2 | C6 | C5 | C4 | 66.6° | 175.0° |
| O2 | C6 | C5 | H6 | 120.0° | 119.9° |
| O2 | C6 | C5 | H6A | 120.0° | 120.0° |
| C6 | O2 | C7 | C8 | 5.0° | 0.0° |
| C6 | O2 | C7 | C12 | 175.3° | 179.7° |
| O2 | C6 | C5 | H5 | 54.0° | 55.0° |
| O2 | C6 | H6 | H6A | 120.4° | 120.0° |
| C7 | O2 | C6 | C5 | 169.1° | 180.0° |
| O2 | C7 | C8 | C12 | 179.7° | 179.8° |
| O2 | C7 | C8 | C9 | 179.9° | 180.0° |
| O2 | C7 | C12 | C11 | 180.0° | 179.6° |
| O2 | C7 | C12 | C13 | 0.1° | 0.0° |
| C7 | O2 | C6 | H6 | 71.0° | 60.0° |
| C7 | O2 | C6 | H6A | 49.1° | 60.0° |
| O2 | C7 | C8 | H8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 120.6° | 120.0° |
| C5 | C4 | N1 | HN1 | 67.0° | 56.1° |
| C4 | C5 | O1 | HO1 | 180.0° | 60.0° |
| C5 | C4 | H4 | H4A | 119.9° | 119.9° |
| C4 | C5 | C6 | H6 | 173.4° | 65.0° |
| C4 | C5 | C6 | H6A | 53.4° | 55.0° |
| C6 | C5 | O1 | HO1 | 61.1° | 60.0° |
| C6 | C5 | C4 | H4 | 74.3° | 60.0° |
| C6 | C5 | C4 | H4A | 45.8° | 60.0° |
| C5 | C6 | H6 | H6A | 120.3° | 120.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.6° |
| C8 | C7 | C12 | C13 | 179.6° | 179.7° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C12 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C12 | C11 | C10 | 0.0° | 0.6° |
| C7 | C12 | C11 | C13 | 179.9° | 179.7° |
| C7 | C12 | C13 | C14 | 128.7° | 85.0° |
| C12 | C7 | C8 | H8 | 179.6° | 179.7° |
| C7 | C12 | C11 | H11 | 180.0° | 179.8° |
| C7 | C12 | C13 | H13 | 111.3° | 155.0° |
| C7 | C12 | C13 | H13A | 8.8° | 35.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.4° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 51.3° | 94.7° |
| C12 | C11 | C10 | H10 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 68.7° | 25.3° |
| C11 | C12 | C13 | H13A | 171.3° | 145.4° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 100.3° | 125.0° |
| C13 | C12 | C11 | H11 | 0.1° | 0.1° |
| C12 | C13 | H13 | H13A | 120.2° | 120.0° |
| C12 | C13 | C14 | H14 | 79.7° | 55.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | H13 | H13A | 120.2° | 119.9° |
| C13 | C14 | C15 | H15 | 180.0° | 0.0° |
| C13 | C14 | C15 | H15A | 0.0° | 180.0° |
| C15 | C14 | C13 | H13 | 19.7° | 5.0° |
| C15 | C14 | C13 | H13A | 139.7° | 115.0° |
| C14 | C15 | H15 | H15A | 180.0° | 180.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H1 | C1 | C2 | H2 | 60.4° | 179.9° |
| H1A | C1 | C2 | H2 | 179.6° | 60.0° |
| H1B | C1 | C2 | H2 | 59.6° | 60.1° |
| HN1 | N1 | C2 | H2 | 175.4° | 158.9° |
| HN1 | N1 | C4 | H4 | 173.0° | 176.0° |
| HN1 | N1 | C4 | H4A | 53.0° | 63.9° |
| HO1 | O1 | C5 | H5 | 59.4° | 180.0° |
| H2 | C2 | C3 | H3 | 61.9° | 60.0° |
| H2 | C2 | C3 | H3A | 178.1° | 60.0° |
| H2 | C2 | C3 | H3B | 58.0° | 180.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 46.2° | 60.0° |
| H4A | C4 | C5 | H5 | 166.2° | 180.0° |
| H5 | C5 | C6 | H6 | 66.0° | 175.0° |
| H5 | C5 | C6 | H6A | 174.0° | 65.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 160.4° | 175.0° |
| H13A | C13 | C14 | H14 | 40.3° | 65.0° |
| H14 | C14 | C15 | H15 | 0.0° | 180.0° |
| H14 | C14 | C15 | H15A | 180.0° | 0.0° |
