SRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.54Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C04 | C02 | sing | 1.51Å | 1.51Å | |
| N08 | C06 | sing | 1.35Å | 1.45Å | |
| N08 | C16 | sing | 1.40Å | 1.50Å | |
| C06 | O07 | doub | 1.21Å | 1.18Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | O03 | doub | 1.21Å | 1.27Å | |
| C02 | O01 | sing | 1.34Å | 1.27Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 105.3° | 104.6° |
| C10 | C09 | N08 | 107.0° | 105.2° |
| C10 | C09 | H5 | 110.1° | 110.3° |
| C10 | C09 | H6 | 110.1° | 110.4° |
| C09 | C10 | H7 | 110.5° | 110.5° |
| C09 | C10 | H8 | 110.5° | 110.4° |
| C10 | C11 | C16 | 108.3° | 108.5° |
| C10 | C11 | C12 | 129.9° | 131.0° |
| C11 | C10 | H7 | 110.5° | 110.4° |
| C11 | C10 | H8 | 110.5° | 110.4° |
| C09 | N08 | C06 | 121.5° | 124.9° |
| C09 | N08 | C16 | 107.6° | 110.1° |
| N08 | C09 | H5 | 110.1° | 110.3° |
| N08 | C09 | H6 | 110.1° | 110.3° |
| C04 | C05 | C06 | 116.9° | 109.4° |
| C05 | C04 | C02 | 114.6° | 109.4° |
| C05 | C04 | H1 | 108.2° | 109.5° |
| C05 | C04 | H2 | 108.2° | 109.4° |
| C04 | C05 | H3 | 107.6° | 109.5° |
| C04 | C05 | H4 | 107.6° | 109.4° |
| C05 | C06 | N08 | 117.4° | 120.0° |
| C05 | C06 | O07 | 121.7° | 120.0° |
| C06 | C05 | H3 | 107.6° | 109.5° |
| C06 | C05 | H4 | 107.6° | 109.5° |
| C04 | C02 | O03 | 120.5° | 120.0° |
| C04 | C02 | O01 | 118.3° | 120.0° |
| C02 | C04 | H1 | 108.2° | 109.5° |
| C02 | C04 | H2 | 108.2° | 109.4° |
| C06 | N08 | C16 | 130.7° | 125.0° |
| N08 | C06 | O07 | 120.9° | 120.0° |
| N08 | C16 | C11 | 109.3° | 111.7° |
| N08 | C16 | C15 | 131.7° | 129.3° |
| C16 | C11 | C12 | 121.8° | 120.5° |
| C11 | C16 | C15 | 118.8° | 119.1° |
| C11 | C12 | C13 | 118.5° | 120.2° |
| C11 | C12 | H9 | 120.8° | 119.9° |
| C16 | C15 | C14 | 119.4° | 120.3° |
| C16 | C15 | H12 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.2° | 119.8° |
| C13 | C12 | H9 | 120.7° | 119.9° |
| C12 | C13 | H10 | 119.9° | 120.1° |
| O03 | C02 | O01 | 121.2° | 120.0° |
| C02 | O01 | H13 | 109.5° | 117.0° |
| C13 | C14 | C15 | 121.2° | 120.2° |
| C14 | C13 | H10 | 119.9° | 120.1° |
| C13 | C14 | H11 | 119.4° | 119.9° |
| C15 | C14 | H11 | 119.4° | 119.8° |
| C14 | C15 | H12 | 120.3° | 119.8° |
| H1 | C04 | H2 | 109.5° | 109.6° |
| H3 | C05 | H4 | 109.5° | 109.6° |
| H5 | C09 | H6 | 109.4° | 110.3° |
| H7 | C10 | H8 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H7 | 119.4° | 118.9° |
| C09 | C10 | C11 | H8 | 119.3° | 118.8° |
| C10 | C09 | N08 | H5 | 119.6° | 118.9° |
| C10 | C09 | N08 | H6 | 119.6° | 119.0° |
| C10 | C09 | N08 | C06 | 169.9° | 180.0° |
| C10 | C09 | N08 | C16 | 14.8° | 0.0° |
| C09 | C10 | C11 | C16 | 12.0° | 0.0° |
| C09 | C10 | C11 | C12 | 169.3° | 180.0° |
| C10 | C09 | H5 | H6 | 121.2° | 122.2° |
| C09 | C10 | H7 | H8 | 121.9° | 122.4° |
| C11 | C10 | C09 | N08 | 16.4° | 0.0° |
| C10 | C11 | C16 | N08 | 3.1° | 0.0° |
| C10 | C11 | C16 | C12 | 178.8° | 180.0° |
| C10 | C11 | C16 | C15 | 178.1° | 180.0° |
| C10 | C11 | C12 | C13 | 178.8° | 180.0° |
| C11 | C10 | C09 | H5 | 136.0° | 118.9° |
| C11 | C10 | C09 | H6 | 103.2° | 118.9° |
| C11 | C10 | H7 | H8 | 121.9° | 122.3° |
| C10 | C11 | C12 | H9 | 1.2° | 0.0° |
| C09 | N08 | C06 | C05 | 2.4° | 180.0° |
| C09 | N08 | C06 | C16 | 174.1° | 179.9° |
| C09 | N08 | C06 | O07 | 179.0° | 0.1° |
| C09 | N08 | C16 | C11 | 7.4° | 0.0° |
| C09 | N08 | C16 | C15 | 166.8° | 180.0° |
| N08 | C09 | H5 | H6 | 121.1° | 122.1° |
| N08 | C09 | C10 | H7 | 135.7° | 118.8° |
| N08 | C09 | C10 | H8 | 103.0° | 118.8° |
| C04 | C05 | C06 | H3 | 121.1° | 120.0° |
| C04 | C05 | C06 | H4 | 121.1° | 119.9° |
| C05 | C04 | C02 | H1 | 120.7° | 120.0° |
| C05 | C04 | C02 | H2 | 120.7° | 119.9° |
| C04 | C05 | C06 | N08 | 179.1° | 180.0° |
| C04 | C05 | C06 | O07 | 2.3° | 0.0° |
| C05 | C04 | C02 | O03 | 127.0° | 0.1° |
| C05 | C04 | C02 | O01 | 53.2° | 179.7° |
| C05 | C04 | H1 | H2 | 117.7° | 120.0° |
| C04 | C05 | H3 | H4 | 116.6° | 120.0° |
| C06 | C05 | C04 | C02 | 44.6° | 180.0° |
| C05 | C06 | N08 | O07 | 178.6° | 180.0° |
| C05 | C06 | N08 | C16 | 176.5° | 0.1° |
| C06 | C05 | C04 | H1 | 76.1° | 60.1° |
| C06 | C05 | C04 | H2 | 165.4° | 60.0° |
| C06 | C05 | H3 | H4 | 116.7° | 120.1° |
| C04 | C02 | O03 | O01 | 179.9° | 179.6° |
| C02 | C04 | H1 | H2 | 117.7° | 120.0° |
| C02 | C04 | C05 | H3 | 76.4° | 60.0° |
| C02 | C04 | C05 | H4 | 165.7° | 60.1° |
| C04 | C02 | O01 | H13 | 179.8° | 179.7° |
| C06 | N08 | C16 | C11 | 177.9° | 180.0° |
| C06 | N08 | C16 | C15 | 7.9° | 0.1° |
| N08 | C06 | C05 | H3 | 58.0° | 60.1° |
| N08 | C06 | C05 | H4 | 59.9° | 60.0° |
| C06 | N08 | C09 | H5 | 50.3° | 61.1° |
| C06 | N08 | C09 | H6 | 70.5° | 61.0° |
| C16 | N08 | C06 | O07 | 4.9° | 180.0° |
| N08 | C16 | C11 | C15 | 175.0° | 180.0° |
| N08 | C16 | C11 | C12 | 178.1° | 180.0° |
| N08 | C16 | C15 | C14 | 176.5° | 180.0° |
| C16 | N08 | C09 | H5 | 134.4° | 118.9° |
| C16 | N08 | C09 | H6 | 104.8° | 119.0° |
| N08 | C16 | C15 | H12 | 3.5° | 0.0° |
| O07 | C06 | C05 | H3 | 123.4° | 120.0° |
| O07 | C06 | C05 | H4 | 118.7° | 119.9° |
| C16 | C11 | C12 | C13 | 2.6° | 0.0° |
| C11 | C16 | C15 | C14 | 2.7° | 0.1° |
| C16 | C11 | C10 | H7 | 131.4° | 118.9° |
| C16 | C11 | C10 | H8 | 107.3° | 118.8° |
| C16 | C11 | C12 | H9 | 177.4° | 180.0° |
| C11 | C16 | C15 | H12 | 177.3° | 180.0° |
| C12 | C11 | C16 | C15 | 3.0° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C12 | C11 | C10 | H7 | 49.9° | 61.2° |
| C12 | C11 | C10 | H8 | 71.4° | 61.2° |
| C11 | C12 | C13 | H10 | 178.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.2° | 0.1° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 177.8° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C12 | C13 | C14 | H11 | 178.2° | 180.0° |
| O03 | C02 | C04 | H1 | 6.2° | 119.9° |
| O03 | C02 | C04 | H2 | 112.3° | 120.0° |
| O03 | C02 | O01 | H13 | 0.0° | 0.1° |
| O01 | C02 | C04 | H1 | 173.9° | 59.7° |
| O01 | C02 | C04 | H2 | 67.6° | 60.4° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | H9 | 178.0° | 180.0° |
| C13 | C14 | C15 | H12 | 177.8° | 180.0° |
| C15 | C14 | C13 | H10 | 178.2° | 180.0° |
| H1 | C04 | C05 | H3 | 162.9° | NaN° |
| H1 | C04 | C05 | H4 | 45.0° | 59.9° |
| H2 | C04 | C05 | H3 | 44.3° | 59.9° |
| H2 | C04 | C05 | H4 | 73.6° | 180.0° |
| H5 | C09 | C10 | H7 | 104.7° | 122.3° |
| H5 | C09 | C10 | H8 | 16.6° | 0.1° |
| H6 | C09 | C10 | H7 | 16.1° | 0.1° |
| H6 | C09 | C10 | H8 | 137.4° | 122.3° |
| H9 | C12 | C13 | H10 | 2.0° | 0.0° |
| H10 | C13 | C14 | H11 | 1.8° | 0.0° |
| H11 | C14 | C15 | H12 | 2.2° | 0.0° |
