REB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | N12 | sing | 1.35Å | 1.35Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.48Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.47Å | 1.46Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C03 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N04 | C03 | sing | 1.33Å | 1.33Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
| N17 | C05 | sing | 1.39Å | 1.43Å | |
| C05 | N06 | sing | 1.32Å | 1.33Å | Aromatic |
| N06 | C07 | doub | 1.33Å | 1.27Å | Aromatic |
| C07 | N08 | sing | 1.39Å | 1.47Å | |
| C09 | N08 | sing | 1.40Å | 1.41Å | |
| N08 | HN08 | sing | 0.97Å | 1.00Å | |
| C09 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C11 | sing | 1.51Å | 1.48Å | |
| C16 | C14 | sing | 1.53Å | 1.48Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | N17 | sing | 1.40Å | 1.42Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | N26 | trip | 1.14Å | 1.13Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 106.2° | 107.9° |
| C11 | C10 | H10 | 126.9° | 126.1° |
| C10 | C11 | N12 | 108.1° | 107.9° |
| C10 | C11 | C14 | 122.7° | 126.1° |
| C09 | C10 | H10 | 126.9° | 126.0° |
| C10 | C09 | N08 | 121.5° | 126.0° |
| C10 | C09 | N13 | 109.1° | 108.0° |
| C11 | N12 | N13 | 108.9° | 108.1° |
| N12 | C11 | C14 | 129.0° | 126.1° |
| C11 | N12 | HN12 | 125.5° | 125.9° |
| N12 | N13 | C09 | 107.2° | 108.1° |
| N13 | N12 | HN12 | 125.6° | 126.0° |
| C16 | C15 | C14 | 59.8° | 60.0° |
| C16 | C15 | H15 | 131.0° | 117.5° |
| C16 | C15 | H15A | 131.0° | 117.5° |
| C15 | C16 | C14 | 59.9° | 60.0° |
| C15 | C16 | H16 | 131.0° | 117.5° |
| C15 | C16 | H16A | 130.9° | 117.5° |
| C14 | C15 | H15 | 131.0° | 117.5° |
| C14 | C15 | H15A | 131.0° | 117.5° |
| C15 | C14 | C11 | 144.8° | 117.5° |
| C15 | C14 | C16 | 60.3° | 60.0° |
| C15 | C14 | H14 | 128.8° | 117.5° |
| H15 | C15 | H15A | 81.6° | 115.6° |
| C21 | C20 | C19 | 119.6° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C20 | C21 | C24 | 118.7° | 119.9° |
| C20 | C21 | C22 | 119.7° | 120.1° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C24 | C21 | C22 | 120.0° | 119.9° |
| C21 | C24 | C25 | 114.1° | 109.5° |
| C21 | C24 | H24 | 108.0° | 109.5° |
| C21 | C24 | H24A | 108.0° | 109.4° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C18 | 119.2° | 119.9° |
| C22 | C23 | H23 | 120.4° | 120.1° |
| C25 | C24 | H24 | 108.0° | 109.5° |
| C25 | C24 | H24A | 108.0° | 109.5° |
| C24 | C25 | N26 | 176.3° | 180.0° |
| H24 | C24 | H24A | 110.9° | 109.4° |
| C03 | C02 | C07 | 117.3° | 118.5° |
| C03 | C02 | H02 | 121.3° | 120.8° |
| C02 | C03 | N04 | 119.4° | 119.3° |
| C02 | C03 | H03 | 120.3° | 120.4° |
| C07 | C02 | H02 | 121.3° | 120.8° |
| C02 | C07 | N06 | 121.3° | 119.1° |
| C02 | C07 | N08 | 128.0° | 120.4° |
| N04 | C03 | H03 | 120.3° | 120.4° |
| C03 | N04 | C05 | 119.8° | 120.9° |
| N04 | C05 | N17 | 127.0° | 119.1° |
| N04 | C05 | N06 | 122.0° | 121.7° |
| N17 | C05 | N06 | 110.3° | 119.2° |
| C05 | N17 | C18 | 146.3° | 120.0° |
| C05 | N17 | HN17 | 106.8° | 120.0° |
| C05 | N06 | C07 | 119.7° | 120.6° |
| N06 | C07 | N08 | 110.6° | 120.5° |
| C07 | N08 | C09 | 147.9° | 119.9° |
| C07 | N08 | HN08 | 106.1° | 120.1° |
| C09 | N08 | HN08 | 106.0° | 120.0° |
| N08 | C09 | N13 | 129.4° | 125.9° |
| C11 | C14 | C16 | 126.2° | 117.5° |
| C11 | C14 | H14 | 67.9° | 115.6° |
| C16 | C14 | H14 | 146.5° | 117.5° |
| C14 | C16 | H16 | 131.0° | 117.5° |
| C14 | C16 | H16A | 130.9° | 117.5° |
| H16 | C16 | H16A | 81.7° | 115.6° |
| C18 | N17 | HN17 | 106.8° | 120.0° |
| N17 | C18 | C19 | 121.3° | 120.1° |
| N17 | C18 | C23 | 116.0° | 120.1° |
| C19 | C18 | C23 | 120.9° | 119.8° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C18 | C23 | H23 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H10 | 180.0° | 179.7° |
| C10 | C11 | N12 | C14 | 175.0° | 180.0° |
| C10 | C11 | N12 | N13 | 6.4° | 0.0° |
| C10 | C11 | C14 | C15 | 19.0° | 145.0° |
| C11 | C10 | C09 | N08 | 179.9° | 180.0° |
| C11 | C10 | C09 | N13 | 0.3° | 0.0° |
| C10 | C11 | C14 | C16 | 69.5° | 146.4° |
| C10 | C11 | C14 | H14 | 145.6° | 0.6° |
| C10 | C11 | N12 | HN12 | 173.6° | 180.0° |
| C09 | C10 | C11 | N12 | 3.7° | 0.0° |
| C10 | C09 | N13 | N12 | 4.2° | 0.1° |
| C10 | C09 | N08 | C07 | 2.1° | 6.7° |
| C10 | C09 | N08 | N13 | 179.6° | 180.0° |
| C10 | C09 | N08 | HN08 | 177.9° | 173.4° |
| C09 | C10 | C11 | C14 | 179.1° | 180.0° |
| H10 | C10 | C11 | N12 | 176.3° | 179.7° |
| H10 | C10 | C09 | N08 | 0.0° | 0.3° |
| H10 | C10 | C09 | N13 | 179.7° | 179.7° |
| H10 | C10 | C11 | C14 | 0.9° | 0.3° |
| C11 | N12 | N13 | HN12 | 180.0° | 180.0° |
| N12 | C11 | C14 | C15 | 166.6° | 35.0° |
| C11 | N12 | N13 | C09 | 6.5° | 0.0° |
| N12 | C11 | C14 | C16 | 104.9° | 33.6° |
| N12 | C11 | C14 | H14 | 40.1° | 179.4° |
| N12 | N13 | C09 | N08 | 176.1° | 180.0° |
| N13 | N12 | C11 | C14 | 178.6° | 180.0° |
| C16 | C15 | C14 | H15 | 120.0° | 107.5° |
| C16 | C15 | C14 | H15A | 120.0° | 107.5° |
| C16 | C15 | H15 | H15A | 138.7° | 145.7° |
| C16 | C15 | C14 | C11 | 111.9° | 107.5° |
| C15 | C16 | C14 | H16 | 120.0° | 107.5° |
| C15 | C16 | C14 | H16A | 120.0° | 107.5° |
| C16 | C15 | C14 | H14 | 140.7° | 107.5° |
| C15 | C16 | H16 | H16A | 138.6° | 145.8° |
| C14 | C15 | H15 | H15A | 138.6° | 145.6° |
| C15 | C14 | C11 | H14 | 126.6° | 145.7° |
| H15 | C15 | C14 | C11 | 128.1° | 0.0° |
| H15 | C15 | C14 | H14 | 20.7° | 145.0° |
| H15 | C15 | C16 | H16 | 120.0° | 0.0° |
| H15 | C15 | C16 | H16A | 0.1° | 145.0° |
| H15A | C15 | C14 | C11 | 8.1° | 145.0° |
| H15A | C15 | C14 | H14 | 99.3° | 0.0° |
| H15A | C15 | C16 | H16 | 0.0° | 145.1° |
| H15A | C15 | C16 | H16A | 120.1° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C21 | C24 | C22 | 165.8° | 180.0° |
| C20 | C21 | C22 | C23 | 12.1° | 0.1° |
| C20 | C21 | C22 | H22 | 167.9° | 179.9° |
| C20 | C21 | C24 | C25 | 98.2° | 89.9° |
| C20 | C21 | C24 | H24 | 141.8° | 150.0° |
| C20 | C21 | C24 | H24A | 21.8° | 30.1° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C19 | C20 | C21 | C24 | 176.0° | 180.0° |
| C19 | C20 | C21 | C22 | 10.2° | 0.1° |
| C20 | C19 | C18 | N17 | 172.5° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 8.3° | 0.0° |
| H20 | C20 | C21 | C24 | 4.0° | 0.2° |
| H20 | C20 | C21 | C22 | 169.8° | 179.7° |
| H20 | C20 | C19 | C18 | 179.9° | 179.7° |
| H20 | C20 | C19 | H19 | 0.1° | 0.2° |
| C24 | C21 | C22 | C23 | 177.8° | 180.0° |
| C24 | C21 | C22 | H22 | 2.2° | 0.0° |
| C21 | C24 | C25 | H24 | 120.0° | 120.0° |
| C21 | C24 | C25 | H24A | 120.0° | 120.0° |
| C21 | C24 | H24 | H24A | 118.1° | 119.9° |
| C21 | C24 | C25 | N26 | 26.4° | 48.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C21 | C24 | C25 | 67.6° | 90.0° |
| C22 | C21 | C24 | H24 | 52.4° | 30.1° |
| C22 | C21 | C24 | H24A | 172.4° | 150.0° |
| C21 | C22 | C23 | C18 | 3.8° | 0.0° |
| C21 | C22 | C23 | H23 | 176.2° | 180.0° |
| C22 | C23 | C18 | N17 | 171.4° | 179.9° |
| C22 | C23 | C18 | C19 | 6.4° | 0.0° |
| C22 | C23 | C18 | H23 | 180.0° | 180.0° |
| H22 | C22 | C23 | C18 | 176.2° | 180.0° |
| H22 | C22 | C23 | H23 | 3.8° | 0.0° |
| C25 | C24 | H24 | H24A | 118.1° | 120.0° |
| H24 | C24 | C25 | N26 | 93.6° | 168.7° |
| H24A | C24 | C25 | N26 | 146.4° | 71.3° |
| C03 | C02 | C07 | H02 | 180.0° | 179.7° |
| C02 | C03 | N04 | H03 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 0.9° | 0.1° |
| C03 | C02 | C07 | N06 | 0.4° | 0.5° |
| C03 | C02 | C07 | N08 | 177.3° | 179.9° |
| C07 | C02 | C03 | N04 | 2.8° | 0.3° |
| C07 | C02 | C03 | H03 | 177.2° | 179.8° |
| C02 | C07 | N06 | C05 | 5.4° | 0.5° |
| C02 | C07 | N06 | N08 | 177.5° | 179.5° |
| C02 | C07 | N08 | C09 | 176.0° | 174.8° |
| C02 | C07 | N08 | HN08 | 4.0° | 5.4° |
| H02 | C02 | C03 | N04 | 177.3° | 180.0° |
| H02 | C02 | C03 | H03 | 2.7° | 0.1° |
| H02 | C02 | C07 | N06 | 179.6° | 179.8° |
| H02 | C02 | C07 | N08 | 2.6° | 0.2° |
| C03 | N04 | C05 | N17 | 174.0° | 180.0° |
| C03 | N04 | C05 | N06 | 4.3° | 0.0° |
| H03 | C03 | N04 | C05 | 179.1° | 180.0° |
| N04 | C05 | N17 | N06 | 170.7° | 180.0° |
| N04 | C05 | N06 | C07 | 7.5° | 0.2° |
| N04 | C05 | N17 | C18 | 162.7° | 1.0° |
| N04 | C05 | N17 | HN17 | 17.4° | 179.1° |
| N17 | C05 | N06 | C07 | 178.8° | 179.8° |
| C05 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C05 | N17 | C18 | C19 | 152.1° | 144.3° |
| C05 | N17 | C18 | C23 | 12.9° | 35.7° |
| C05 | N06 | C07 | N08 | 177.2° | 180.0° |
| N06 | C05 | N17 | C18 | 8.1° | 179.0° |
| N06 | C05 | N17 | HN17 | 171.9° | 0.9° |
| N06 | C07 | N08 | C09 | 6.8° | 5.7° |
| N06 | C07 | N08 | HN08 | 173.2° | 174.2° |
| C07 | N08 | C09 | HN08 | 180.0° | 179.9° |
| C07 | N08 | C09 | N13 | 178.3° | 173.4° |
| HN08 | N08 | C09 | N13 | 1.7° | 6.5° |
| C09 | N13 | N12 | HN12 | 173.5° | 180.0° |
| C11 | C14 | C16 | H14 | 105.2° | 145.0° |
| C11 | C14 | C16 | H16 | 18.4° | 0.0° |
| C11 | C14 | C16 | H16A | 101.6° | 145.0° |
| C14 | C11 | N12 | HN12 | 1.4° | 0.0° |
| C14 | C16 | H16 | H16A | 138.6° | 145.6° |
| H14 | C14 | C16 | H16 | 123.6° | 145.0° |
| H14 | C14 | C16 | H16A | 3.6° | 0.0° |
| N17 | C18 | C19 | C23 | 164.2° | 179.9° |
| N17 | C18 | C19 | H19 | 7.5° | 0.1° |
| N17 | C18 | C23 | H23 | 8.6° | 0.0° |
| HN17 | N17 | C18 | C19 | 27.9° | 35.8° |
| HN17 | N17 | C18 | C23 | 167.2° | 144.2° |
| C19 | C18 | C23 | H23 | 173.6° | 180.0° |
| C23 | C18 | C19 | H19 | 171.7° | 180.0° |
