VFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | sing | 1.38Å | 1.35Å | |
| C04 | N03 | doub | 1.33Å | 1.38Å | Aromatic |
| C04 | C06 | sing | 1.41Å | 1.42Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.53Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C08 | C07 | trip | 1.17Å | 1.17Å | |
| C08 | C09 | sing | 1.47Å | 1.41Å | |
| C07 | C06 | sing | 1.43Å | 1.39Å | |
| C09 | C10 | sing | 1.53Å | 1.50Å | |
| C06 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.40Å | |
| C02 | N23 | doub | 1.32Å | 1.38Å | Aromatic |
| C12 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | O20 | doub | 1.22Å | 1.22Å | |
| C17 | O18 | sing | 1.35Å | 1.35Å | |
| O18 | C19 | sing | 1.45Å | 1.43Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N05 | H15 | sing | 0.97Å | 1.00Å | |
| N05 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C04 | N03 | 114.1° | 120.5° |
| N05 | C04 | C06 | 123.4° | 120.5° |
| C04 | N05 | H15 | 109.5° | 120.0° |
| C04 | N05 | H16 | 109.4° | 120.0° |
| N03 | C04 | C06 | 122.5° | 118.9° |
| C04 | N03 | C02 | 115.3° | 121.0° |
| C04 | C06 | C07 | 120.1° | 121.0° |
| C04 | C06 | C12 | 116.8° | 118.0° |
| N03 | C02 | N01 | 114.4° | 118.9° |
| N03 | C02 | N23 | 125.2° | 122.1° |
| C09 | C11 | C10 | 59.3° | 60.0° |
| C11 | C09 | C08 | 147.1° | 117.5° |
| C11 | C09 | C10 | 62.6° | 60.0° |
| C11 | C09 | H6 | 92.1° | 117.5° |
| C09 | C11 | H7 | 120.1° | 117.5° |
| C09 | C11 | H8 | 120.1° | 117.4° |
| C11 | C10 | C09 | 58.1° | 60.1° |
| C11 | C10 | H1 | 120.3° | 117.5° |
| C11 | C10 | H2 | 120.3° | 117.5° |
| C10 | C11 | H7 | 120.1° | 117.5° |
| C10 | C11 | H8 | 120.1° | 117.5° |
| C07 | C08 | C09 | 173.6° | 180.0° |
| C08 | C07 | C06 | 172.5° | 180.0° |
| C08 | C09 | C10 | 149.6° | 117.5° |
| C08 | C09 | H6 | 92.2° | 115.5° |
| C07 | C06 | C12 | 123.1° | 121.0° |
| C09 | C10 | H1 | 120.3° | 117.5° |
| C09 | C10 | H2 | 120.3° | 117.5° |
| C10 | C09 | H6 | 92.1° | 117.5° |
| C06 | C12 | N23 | 123.7° | 118.9° |
| C06 | C12 | C13 | 122.3° | 120.5° |
| N01 | C02 | N23 | 120.5° | 118.9° |
| C02 | N01 | H13 | 109.5° | 120.0° |
| C02 | N01 | H14 | 109.4° | 120.0° |
| C02 | N23 | C12 | 116.6° | 121.0° |
| N23 | C12 | C13 | 113.9° | 120.6° |
| C12 | C13 | C14 | 123.7° | 120.0° |
| C12 | C13 | C22 | 121.3° | 120.0° |
| C14 | C13 | C22 | 115.0° | 120.1° |
| C13 | C14 | C15 | 122.8° | 120.0° |
| C13 | C14 | H9 | 118.6° | 120.0° |
| C13 | C22 | C21 | 122.2° | 120.0° |
| C13 | C22 | H5 | 118.9° | 120.0° |
| C14 | C15 | C16 | 122.3° | 120.0° |
| C14 | C15 | H3 | 118.9° | 120.0° |
| C15 | C14 | H9 | 118.6° | 120.0° |
| C22 | C21 | C16 | 121.6° | 120.0° |
| C22 | C21 | H4 | 119.2° | 120.0° |
| C21 | C22 | H5 | 118.9° | 120.0° |
| C15 | C16 | C21 | 116.1° | 119.9° |
| C15 | C16 | C17 | 119.1° | 120.0° |
| C16 | C15 | H3 | 118.8° | 120.0° |
| C21 | C16 | C17 | 124.8° | 120.0° |
| C16 | C21 | H4 | 119.2° | 120.0° |
| C16 | C17 | O20 | 125.0° | 120.0° |
| C16 | C17 | O18 | 118.6° | 120.0° |
| O20 | C17 | O18 | 116.4° | 120.0° |
| C17 | O18 | C19 | 117.7° | 117.0° |
| O18 | C19 | H10 | 109.5° | 109.5° |
| O18 | C19 | H11 | 109.5° | 109.4° |
| O18 | C19 | H12 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 115.5° |
| H7 | C11 | H8 | 109.5° | 115.6° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | N01 | H14 | 109.5° | 120.0° |
| H15 | N05 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | N03 | C06 | 179.7° | 179.9° |
| N05 | C04 | N03 | C02 | 180.0° | 180.0° |
| N05 | C04 | C06 | C07 | 0.0° | 0.0° |
| N05 | C04 | C06 | C12 | 179.1° | 179.7° |
| C04 | N05 | H15 | H16 | 120.0° | 180.0° |
| N03 | C04 | C06 | C07 | 179.6° | 180.0° |
| N03 | C04 | C06 | C12 | 0.5° | 0.2° |
| C04 | N03 | C02 | N01 | 179.5° | 180.0° |
| C04 | N03 | C02 | N23 | 0.1° | 0.3° |
| N03 | C04 | N05 | H15 | 0.0° | 0.0° |
| N03 | C04 | N05 | H16 | 120.0° | 180.0° |
| C06 | C04 | N03 | C02 | 0.3° | 0.0° |
| C04 | C06 | C07 | C08 | 161.3° | 66.8° |
| C04 | C06 | C07 | C12 | 179.0° | 179.7° |
| C04 | C06 | C12 | N23 | 1.9° | 0.2° |
| C04 | C06 | C12 | C13 | 178.5° | 180.0° |
| C06 | C04 | N05 | H15 | 179.6° | 180.0° |
| C06 | C04 | N05 | H16 | 59.7° | 0.0° |
| N03 | C02 | N01 | N23 | 179.5° | 179.7° |
| N03 | C02 | N23 | C12 | 1.3° | 0.3° |
| N03 | C02 | N01 | H13 | 0.0° | 179.7° |
| N03 | C02 | N01 | H14 | 120.0° | 0.3° |
| C09 | C11 | C10 | H7 | 109.2° | 107.4° |
| C09 | C11 | C10 | H8 | 109.3° | 107.4° |
| C11 | C09 | C08 | C07 | 69.8° | 26.7° |
| C11 | C09 | C08 | C10 | 164.9° | 68.6° |
| C11 | C09 | C08 | H6 | 97.2° | 145.7° |
| C11 | C09 | C10 | H6 | 91.3° | 107.5° |
| C09 | C11 | C10 | H1 | 108.9° | 107.5° |
| C09 | C11 | C10 | H2 | 108.9° | 107.5° |
| C09 | C11 | H7 | H8 | 145.1° | 145.6° |
| C11 | C10 | H1 | H2 | 145.8° | 145.6° |
| C10 | C11 | H7 | H8 | 145.2° | 145.8° |
| C07 | C08 | C09 | C10 | 95.2° | 95.3° |
| C08 | C07 | C06 | C12 | 19.7° | 112.9° |
| C07 | C08 | C09 | H6 | 167.0° | 119.1° |
| C09 | C08 | C07 | C06 | 8.4° | 151.6° |
| C08 | C09 | C10 | H6 | 97.9° | 145.0° |
| C08 | C09 | C10 | H1 | 61.9° | 145.0° |
| C08 | C09 | C10 | H2 | 80.2° | 0.0° |
| C08 | C09 | C11 | H7 | 62.2° | 145.0° |
| C08 | C09 | C11 | H8 | 79.2° | 0.0° |
| C07 | C06 | C12 | N23 | 179.1° | 180.0° |
| C07 | C06 | C12 | C13 | 2.4° | 0.2° |
| C09 | C10 | H1 | H2 | 145.7° | 145.7° |
| C06 | C12 | N23 | C02 | 2.2° | 0.0° |
| C06 | C12 | N23 | C13 | 176.9° | 179.8° |
| C06 | C12 | C13 | C14 | 58.2° | 145.0° |
| C06 | C12 | C13 | C22 | 120.8° | 35.3° |
| N01 | C02 | N23 | C12 | 179.3° | 180.0° |
| C02 | N01 | H13 | H14 | 120.0° | 179.9° |
| C02 | N23 | C12 | C13 | 179.1° | 179.8° |
| N23 | C02 | N01 | H13 | 179.5° | 0.0° |
| N23 | C02 | N01 | H14 | 59.4° | 180.0° |
| N23 | C12 | C13 | C14 | 124.8° | 35.2° |
| N23 | C12 | C13 | C22 | 56.1° | 144.4° |
| C12 | C13 | C14 | C22 | 179.1° | 179.6° |
| C12 | C13 | C14 | C15 | 178.8° | 179.7° |
| C12 | C13 | C22 | C21 | 178.9° | 179.7° |
| C12 | C13 | C22 | H5 | 1.1° | 0.4° |
| C12 | C13 | C14 | H9 | 1.2° | 0.3° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C14 | C13 | C22 | C21 | 0.2° | 0.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H3 | 179.3° | 180.0° |
| C14 | C13 | C22 | H5 | 179.8° | 180.0° |
| C22 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C22 | C21 | H5 | 180.0° | 180.0° |
| C13 | C22 | C21 | C16 | 0.5° | 0.0° |
| C13 | C22 | C21 | H4 | 179.5° | 180.0° |
| C22 | C13 | C14 | H9 | 179.7° | 180.0° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C21 | 0.9° | 0.0° |
| C14 | C15 | C16 | C17 | 179.2° | 180.0° |
| C22 | C21 | C16 | C15 | 0.8° | 0.1° |
| C22 | C21 | C16 | H4 | 180.0° | 179.9° |
| C22 | C21 | C16 | C17 | 179.3° | 180.0° |
| C15 | C16 | C21 | C17 | 179.8° | 180.0° |
| C15 | C16 | C17 | O20 | 4.5° | 0.0° |
| C15 | C16 | C17 | O18 | 175.4° | 180.0° |
| C15 | C16 | C21 | H4 | 179.2° | 180.0° |
| C16 | C15 | C14 | H9 | 179.3° | 180.0° |
| C21 | C16 | C17 | O20 | 175.4° | 180.0° |
| C21 | C16 | C17 | O18 | 4.8° | 0.0° |
| C21 | C16 | C15 | H3 | 179.1° | 180.0° |
| C16 | C21 | C22 | H5 | 179.5° | 179.9° |
| C16 | C17 | O20 | O18 | 179.8° | 180.0° |
| C16 | C17 | O18 | C19 | 179.8° | 180.0° |
| C17 | C16 | C15 | H3 | 0.8° | 0.0° |
| C17 | C16 | C21 | H4 | 0.7° | 0.0° |
| O20 | C17 | O18 | C19 | 0.3° | 0.0° |
| C17 | O18 | C19 | H10 | 180.0° | 179.9° |
| C17 | O18 | C19 | H11 | 60.0° | 60.0° |
| C17 | O18 | C19 | H12 | 60.0° | 60.0° |
| O18 | C19 | H10 | H11 | 120.0° | 119.9° |
| O18 | C19 | H10 | H12 | 120.0° | 120.0° |
| O18 | C19 | H11 | H12 | 120.0° | 120.0° |
| H1 | C10 | C09 | H6 | 159.8° | 0.0° |
| H1 | C10 | C11 | H7 | 0.3° | 0.1° |
| H1 | C10 | C11 | H8 | 141.8° | 145.1° |
| H2 | C10 | C09 | H6 | 17.7° | 145.0° |
| H2 | C10 | C11 | H7 | 141.8° | 145.1° |
| H2 | C10 | C11 | H8 | 0.4° | 0.1° |
| H3 | C15 | C14 | H9 | 0.7° | 0.0° |
| H4 | C21 | C22 | H5 | 0.5° | 0.0° |
| H6 | C09 | C11 | H7 | 159.5° | 0.1° |
| H6 | C09 | C11 | H8 | 18.1° | 145.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.1° |
