RK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.48Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| N10 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.25Å | |
| C04 | C02 | sing | 1.48Å | 1.54Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| O03 | H5 | sing | 0.97Å | 0.95Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 111.0° | 109.1° |
| C13 | C12 | C11 | 110.6° | 109.3° |
| C12 | C13 | H1 | 109.1° | 109.5° |
| C12 | C13 | H2 | 109.1° | 109.5° |
| C13 | C12 | H14 | 109.2° | 109.5° |
| C13 | C12 | H15 | 109.2° | 109.5° |
| C13 | C14 | C15 | 112.8° | 109.3° |
| C14 | C13 | H1 | 109.1° | 109.6° |
| C14 | C13 | H2 | 109.1° | 109.5° |
| C13 | C14 | H16 | 108.6° | 109.5° |
| C13 | C14 | H17 | 108.6° | 109.5° |
| N10 | C11 | C12 | 111.9° | 109.6° |
| C11 | N10 | C09 | 114.4° | 111.0° |
| C11 | N10 | C15 | 116.0° | 111.2° |
| N10 | C11 | H12 | 108.9° | 109.4° |
| N10 | C11 | H13 | 108.8° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C11 | C12 | H14 | 109.2° | 109.5° |
| C11 | C12 | H15 | 109.2° | 109.5° |
| C09 | N10 | C15 | 115.6° | 111.0° |
| N10 | C09 | C08 | 115.6° | 109.5° |
| N10 | C09 | H9 | 107.9° | 109.5° |
| N10 | C09 | H10 | 107.9° | 109.5° |
| N10 | C15 | C14 | 113.5° | 109.5° |
| N10 | C15 | H3 | 108.4° | 109.4° |
| N10 | C15 | H4 | 108.5° | 109.4° |
| C14 | C15 | H3 | 108.5° | 109.5° |
| C14 | C15 | H4 | 108.4° | 109.5° |
| C15 | C14 | H16 | 108.7° | 109.5° |
| C15 | C14 | H17 | 108.6° | 109.5° |
| C09 | C08 | C16 | 120.8° | 119.9° |
| C09 | C08 | C07 | 119.6° | 119.9° |
| C08 | C09 | H9 | 107.9° | 109.5° |
| C08 | C09 | H10 | 107.9° | 109.4° |
| C16 | C08 | C07 | 119.6° | 120.1° |
| C08 | C16 | C04 | 120.7° | 119.8° |
| C08 | C16 | H18 | 119.7° | 120.0° |
| C08 | C07 | C06 | 119.8° | 120.3° |
| C08 | C07 | H8 | 120.1° | 119.8° |
| C16 | C04 | C02 | 120.2° | 120.1° |
| C16 | C04 | C05 | 119.2° | 119.8° |
| C04 | C16 | H18 | 119.6° | 120.1° |
| C07 | C06 | C05 | 120.3° | 120.2° |
| C07 | C06 | H7 | 119.9° | 120.0° |
| C06 | C07 | H8 | 120.1° | 119.9° |
| O01 | C02 | C04 | 120.2° | 120.0° |
| O01 | C02 | O03 | 118.0° | 120.0° |
| C02 | C04 | C05 | 120.6° | 120.1° |
| C04 | C02 | O03 | 121.8° | 120.0° |
| C04 | C05 | C06 | 120.3° | 119.8° |
| C04 | C05 | H6 | 119.9° | 120.1° |
| C02 | O03 | H5 | 109.5° | 117.0° |
| C06 | C05 | H6 | 119.8° | 120.1° |
| C05 | C06 | H7 | 119.9° | 119.8° |
| H1 | C13 | H2 | 109.4° | 109.6° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H1 | 120.3° | 119.9° |
| C12 | C13 | C14 | H2 | 120.2° | 119.9° |
| C13 | C12 | C11 | N10 | 33.2° | 59.2° |
| C13 | C12 | C11 | H14 | 120.2° | 120.0° |
| C13 | C12 | C11 | H15 | 120.2° | 119.9° |
| C12 | C13 | C14 | C15 | 39.6° | 57.7° |
| C12 | C13 | H1 | H2 | 119.3° | 120.2° |
| C13 | C12 | C11 | H12 | 87.2° | 179.2° |
| C13 | C12 | C11 | H13 | 153.5° | 60.9° |
| C13 | C12 | H14 | H15 | 119.5° | 120.1° |
| C12 | C13 | C14 | H16 | 160.1° | 62.4° |
| C12 | C13 | C14 | H17 | 80.9° | 177.6° |
| C14 | C13 | C12 | C11 | 67.1° | 57.6° |
| C13 | C14 | C15 | N10 | 17.1° | 59.2° |
| C13 | C14 | C15 | H16 | 120.5° | 120.0° |
| C13 | C14 | C15 | H17 | 120.5° | 119.9° |
| C14 | C13 | H1 | H2 | 119.3° | 120.2° |
| C13 | C14 | C15 | H3 | 103.5° | 60.8° |
| C13 | C14 | C15 | H4 | 137.7° | 179.2° |
| C14 | C13 | C12 | H14 | 53.1° | 177.5° |
| C14 | C13 | C12 | H15 | 172.8° | 62.3° |
| C13 | C14 | H16 | H17 | 118.5° | 120.0° |
| N10 | C11 | C12 | H12 | 120.4° | 120.0° |
| N10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C11 | N10 | C09 | C15 | 138.7° | 124.2° |
| C11 | N10 | C15 | C14 | 50.9° | 61.7° |
| C11 | N10 | C09 | C08 | 102.2° | 65.8° |
| C11 | N10 | C15 | H3 | 69.7° | 58.3° |
| C11 | N10 | C15 | H4 | 171.5° | 178.3° |
| C11 | N10 | C09 | H9 | 18.7° | 54.2° |
| C11 | N10 | C09 | H10 | 136.9° | 174.2° |
| N10 | C11 | H12 | H13 | 118.9° | 119.9° |
| N10 | C11 | C12 | H14 | 87.0° | 179.1° |
| N10 | C11 | C12 | H15 | 153.3° | 60.7° |
| C12 | C11 | N10 | C09 | 162.5° | 174.2° |
| C12 | C11 | N10 | C15 | 24.0° | 61.7° |
| C11 | C12 | C13 | H1 | 53.2° | 177.5° |
| C11 | C12 | C13 | H2 | 172.7° | 62.3° |
| C12 | C11 | H12 | H13 | 118.9° | 120.0° |
| C11 | C12 | H14 | H15 | 119.5° | 120.1° |
| C09 | N10 | C15 | C14 | 171.1° | 174.2° |
| N10 | C09 | C08 | H9 | 120.9° | 120.0° |
| N10 | C09 | C08 | H10 | 120.9° | 120.0° |
| N10 | C09 | C08 | C16 | 97.5° | 90.0° |
| N10 | C09 | C08 | C07 | 84.6° | 90.5° |
| C09 | N10 | C15 | H3 | 68.3° | 65.8° |
| C09 | N10 | C15 | H4 | 50.5° | 54.2° |
| N10 | C09 | H9 | H10 | 117.2° | 120.0° |
| C09 | N10 | C11 | H12 | 77.1° | 54.2° |
| C09 | N10 | C11 | H13 | 42.2° | 65.8° |
| N10 | C15 | C14 | H3 | 120.6° | 120.0° |
| N10 | C15 | C14 | H4 | 120.6° | 120.0° |
| C15 | N10 | C09 | C08 | 36.5° | 170.0° |
| N10 | C15 | H3 | H4 | 118.2° | 119.9° |
| C15 | N10 | C09 | H9 | 157.4° | 70.0° |
| C15 | N10 | C09 | H10 | 84.4° | 50.0° |
| C15 | N10 | C11 | H12 | 144.3° | 178.3° |
| C15 | N10 | C11 | H13 | 96.4° | 58.3° |
| N10 | C15 | C14 | H16 | 103.4° | 60.8° |
| N10 | C15 | C14 | H17 | 137.6° | 179.1° |
| C15 | C14 | C13 | H1 | 80.6° | 177.6° |
| C15 | C14 | C13 | H2 | 159.8° | 62.2° |
| C14 | C15 | H3 | H4 | 118.1° | 120.0° |
| C15 | C14 | H16 | H17 | 118.5° | 120.1° |
| C09 | C08 | C16 | C07 | 177.8° | 179.5° |
| C09 | C08 | C16 | C04 | 179.4° | 180.0° |
| C09 | C08 | C07 | C06 | 179.2° | 179.7° |
| C09 | C08 | C07 | H8 | 0.8° | 0.2° |
| C08 | C09 | H9 | H10 | 117.2° | 120.0° |
| C09 | C08 | C16 | H18 | 0.6° | 0.5° |
| C08 | C16 | C04 | H18 | 180.0° | 179.5° |
| C16 | C08 | C07 | C06 | 1.4° | 0.2° |
| C08 | C16 | C04 | C02 | 179.0° | 179.8° |
| C08 | C16 | C04 | C05 | 1.1° | 0.5° |
| C16 | C08 | C07 | H8 | 178.6° | 179.8° |
| C16 | C08 | C09 | H9 | 141.6° | 150.0° |
| C16 | C08 | C09 | H10 | 23.4° | 30.0° |
| C07 | C08 | C16 | C04 | 1.6° | 0.5° |
| C08 | C07 | C06 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.7° | 0.1° |
| C08 | C07 | C06 | H7 | 179.3° | 180.0° |
| C07 | C08 | C09 | H9 | 36.2° | 29.5° |
| C07 | C08 | C09 | H10 | 154.4° | 149.5° |
| C07 | C08 | C16 | H18 | 178.4° | 180.0° |
| C16 | C04 | C02 | O01 | 20.3° | 0.3° |
| C16 | C04 | C02 | C05 | 179.9° | 179.7° |
| C16 | C04 | C02 | O03 | 160.0° | 179.7° |
| C16 | C04 | C05 | C06 | 0.3° | 0.3° |
| C16 | C04 | C05 | H6 | 179.7° | 179.8° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C07 | C06 | C05 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | H6 | 179.9° | 179.9° |
| O01 | C02 | C04 | O03 | 179.8° | 180.0° |
| O01 | C02 | C04 | C05 | 159.8° | 180.0° |
| O01 | C02 | O03 | H5 | 0.0° | 0.0° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C04 | C02 | O03 | H5 | 179.8° | 179.9° |
| C02 | C04 | C05 | H6 | 0.3° | 0.1° |
| C02 | C04 | C16 | H18 | 1.0° | 0.2° |
| C05 | C04 | C02 | O03 | 20.0° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | H7 | 179.9° | 180.0° |
| C05 | C04 | C16 | H18 | 178.9° | 179.9° |
| C05 | C06 | C07 | H8 | 179.3° | 180.0° |
| H1 | C13 | C12 | H14 | 173.4° | 62.5° |
| H1 | C13 | C12 | H15 | 67.0° | 57.7° |
| H1 | C13 | C14 | H16 | 39.9° | 57.5° |
| H1 | C13 | C14 | H17 | 158.9° | 62.5° |
| H2 | C13 | C12 | H14 | 67.1° | 57.7° |
| H2 | C13 | C12 | H15 | 52.5° | 177.9° |
| H2 | C13 | C14 | H16 | 79.6° | 177.8° |
| H2 | C13 | C14 | H17 | 39.3° | 57.8° |
| H3 | C15 | C14 | H16 | 136.0° | 179.2° |
| H3 | C15 | C14 | H17 | 17.0° | 59.2° |
| H4 | C15 | C14 | H16 | 17.2° | 59.2° |
| H4 | C15 | C14 | H17 | 101.8° | 60.9° |
| H6 | C05 | C06 | H7 | 0.1° | 0.1° |
| H7 | C06 | C07 | H8 | 0.7° | 0.0° |
| H12 | C11 | C12 | H14 | 152.6° | 60.9° |
| H12 | C11 | C12 | H15 | 33.0° | 59.3° |
| H13 | C11 | C12 | H14 | 33.3° | 59.1° |
| H13 | C11 | C12 | H15 | 86.3° | 179.2° |
