BGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.35Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.32Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | O23 | sing | 1.43Å | 1.39Å | |
| N08 | C07 | sing | 1.38Å | 1.34Å | Aromatic |
| C25 | N20 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
| O23 | C22 | sing | 1.43Å | 1.39Å | |
| C07 | C06 | sing | 1.48Å | 1.41Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| N20 | C21 | sing | 1.47Å | 1.48Å | |
| N20 | C17 | sing | 1.40Å | 1.46Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.40Å | 1.44Å | |
| C04 | N13 | sing | 1.39Å | 1.44Å | |
| C04 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.31Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C09 | N08 | 109.2° | 109.0° |
| C09 | N10 | C11 | 108.4° | 109.5° |
| N10 | C09 | H12 | 125.4° | 125.5° |
| C09 | N08 | C07 | 109.6° | 107.1° |
| C09 | N08 | H11 | 125.2° | 126.5° |
| N08 | C09 | H12 | 125.4° | 125.5° |
| N10 | C11 | C12 | 121.2° | 126.1° |
| N10 | C11 | C07 | 107.7° | 107.9° |
| C25 | C24 | O23 | 111.1° | 109.2° |
| C24 | C25 | N20 | 115.5° | 109.2° |
| C25 | C24 | H6 | 109.1° | 109.5° |
| C25 | C24 | H7 | 109.1° | 109.5° |
| C24 | C25 | H21 | 107.9° | 109.5° |
| C24 | C25 | H22 | 108.0° | 109.5° |
| C24 | O23 | C22 | 112.8° | 113.8° |
| O23 | C24 | H6 | 109.0° | 109.4° |
| O23 | C24 | H7 | 109.1° | 109.6° |
| N08 | C07 | C11 | 105.0° | 106.5° |
| N08 | C07 | C06 | 123.3° | 126.7° |
| C07 | N08 | H11 | 125.2° | 126.5° |
| C25 | N20 | C21 | 114.6° | 110.8° |
| C25 | N20 | C17 | 121.4° | 111.0° |
| N20 | C25 | H21 | 107.9° | 109.5° |
| N20 | C25 | H22 | 107.9° | 109.5° |
| C12 | C11 | C07 | 131.0° | 126.1° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C07 | C06 | 131.7° | 126.8° |
| O23 | C22 | C21 | 113.7° | 109.2° |
| O23 | C22 | H4 | 108.4° | 109.5° |
| O23 | C22 | H5 | 108.4° | 109.5° |
| C07 | C06 | C05 | 120.9° | 120.9° |
| C07 | C06 | C01 | 121.9° | 120.9° |
| C22 | C21 | N20 | 116.1° | 109.3° |
| C22 | C21 | H2 | 107.8° | 109.6° |
| C22 | C21 | H3 | 107.8° | 109.5° |
| C21 | C22 | H4 | 108.4° | 109.6° |
| C21 | C22 | H5 | 108.4° | 109.6° |
| C21 | N20 | C17 | 123.5° | 111.0° |
| N20 | C21 | H2 | 107.8° | 109.5° |
| N20 | C21 | H3 | 107.8° | 109.5° |
| N20 | C17 | C16 | 120.3° | 120.0° |
| N20 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C17 | C16 | H18 | 120.0° | 120.1° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H1 | 120.0° | 119.9° |
| C15 | C16 | H18 | 120.0° | 120.0° |
| C05 | C06 | C01 | 117.1° | 118.2° |
| C06 | C05 | C04 | 119.8° | 118.9° |
| C06 | C05 | H10 | 120.1° | 120.6° |
| C06 | C01 | C02 | 120.1° | 119.1° |
| C06 | C01 | H8 | 120.0° | 120.4° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | H19 | 119.7° | 120.0° |
| C15 | C14 | C19 | 120.2° | 120.0° |
| C15 | C14 | N13 | 123.5° | 120.0° |
| C14 | C15 | H1 | 120.0° | 120.0° |
| C05 | C04 | N13 | 126.1° | 119.6° |
| C05 | C04 | N03 | 119.5° | 120.7° |
| C04 | C05 | H10 | 120.2° | 120.5° |
| C01 | C02 | N03 | 121.4° | 121.0° |
| C02 | C01 | H8 | 120.0° | 120.5° |
| C01 | C02 | H9 | 119.3° | 119.5° |
| C18 | C19 | C14 | 119.6° | 120.0° |
| C19 | C18 | H19 | 119.6° | 120.0° |
| C18 | C19 | H20 | 120.2° | 120.0° |
| C19 | C14 | N13 | 116.3° | 120.0° |
| C14 | C19 | H20 | 120.2° | 120.0° |
| C14 | N13 | C04 | 125.3° | 120.0° |
| C14 | N13 | H17 | 117.4° | 120.0° |
| N13 | C04 | N03 | 114.3° | 119.7° |
| C04 | N13 | H17 | 117.3° | 120.1° |
| C04 | N03 | C02 | 122.1° | 122.0° |
| N03 | C02 | H9 | 119.3° | 119.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | N08 | H12 | 180.0° | 179.7° |
| N10 | C09 | N08 | C07 | 1.1° | 0.0° |
| C09 | N10 | C11 | C12 | 179.5° | 180.0° |
| C09 | N10 | C11 | C07 | 0.8° | 0.5° |
| N10 | C09 | N08 | H11 | 178.9° | 180.0° |
| N08 | C09 | N10 | C11 | 1.2° | 0.3° |
| C09 | N08 | C07 | H11 | 180.0° | 180.0° |
| C09 | N08 | C07 | C11 | 0.6° | 0.3° |
| C09 | N08 | C07 | C06 | 179.1° | 180.0° |
| N10 | C11 | C07 | N08 | 0.2° | 0.4° |
| N10 | C11 | C12 | C07 | 179.6° | 179.4° |
| N10 | C11 | C07 | C06 | 179.8° | 179.8° |
| C11 | N10 | C09 | H12 | 178.8° | 180.0° |
| N10 | C11 | C12 | H14 | 0.0° | 90.1° |
| N10 | C11 | C12 | H15 | 120.0° | 150.0° |
| N10 | C11 | C12 | H16 | 120.0° | 29.9° |
| C25 | C24 | O23 | H6 | 120.3° | 119.9° |
| C25 | C24 | O23 | H7 | 120.2° | 120.0° |
| C24 | C25 | N20 | H21 | 120.9° | 119.9° |
| C24 | C25 | N20 | H22 | 120.9° | 119.9° |
| C25 | C24 | O23 | C22 | 65.6° | 58.6° |
| C24 | C25 | N20 | C21 | 18.7° | 58.6° |
| C24 | C25 | N20 | C17 | 168.8° | 177.6° |
| C25 | C24 | H6 | H7 | 119.3° | 120.1° |
| C24 | C25 | H21 | H22 | 117.3° | 120.1° |
| O23 | C24 | C25 | N20 | 29.0° | 56.8° |
| C24 | O23 | C22 | C21 | 50.0° | 58.7° |
| C24 | O23 | C22 | H4 | 70.6° | 61.3° |
| C24 | O23 | C22 | H5 | 170.7° | 178.7° |
| O23 | C24 | H6 | H7 | 119.3° | 120.2° |
| O23 | C24 | C25 | H21 | 91.9° | 176.7° |
| O23 | C24 | C25 | H22 | 149.8° | 63.1° |
| N08 | C07 | C11 | C12 | 179.8° | 179.9° |
| N08 | C07 | C11 | C06 | 179.6° | 179.8° |
| N08 | C07 | C06 | C05 | 19.3° | 44.9° |
| N08 | C07 | C06 | C01 | 156.9° | 135.5° |
| C07 | N08 | C09 | H12 | 178.9° | 179.7° |
| C25 | N20 | C21 | C22 | 33.7° | 58.7° |
| C25 | N20 | C21 | C17 | 172.3° | 123.7° |
| C25 | N20 | C17 | C16 | 35.7° | 122.8° |
| C25 | N20 | C17 | C18 | 142.4° | 56.4° |
| C25 | N20 | C21 | H2 | 87.2° | 61.3° |
| C25 | N20 | C21 | H3 | 154.7° | 178.6° |
| N20 | C25 | C24 | H6 | 91.3° | 63.0° |
| N20 | C25 | C24 | H7 | 149.2° | 176.8° |
| N20 | C25 | H21 | H22 | 117.2° | 120.2° |
| C12 | C11 | C07 | C06 | 0.6° | 0.3° |
| C11 | C12 | H14 | H15 | 120.0° | 119.9° |
| C11 | C12 | H14 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H16 | 120.0° | 120.1° |
| C11 | C07 | C06 | C05 | 161.2° | 135.3° |
| C11 | C07 | C06 | C01 | 22.7° | 44.3° |
| C11 | C07 | N08 | H11 | 179.4° | 179.7° |
| C07 | C11 | C12 | H14 | 179.6° | 90.5° |
| C07 | C11 | C12 | H15 | 60.4° | 29.4° |
| C07 | C11 | C12 | H16 | 59.6° | 149.5° |
| O23 | C22 | C21 | H4 | 120.6° | 119.9° |
| O23 | C22 | C21 | H5 | 120.6° | 120.0° |
| O23 | C22 | C21 | N20 | 0.9° | 56.9° |
| O23 | C22 | C21 | H2 | 120.1° | 63.1° |
| O23 | C22 | C21 | H3 | 121.8° | 176.8° |
| O23 | C22 | H4 | H5 | 118.1° | 120.1° |
| C22 | O23 | C24 | H6 | 54.7° | 61.2° |
| C22 | O23 | C24 | H7 | 174.2° | 178.6° |
| C07 | C06 | C05 | C01 | 176.3° | 179.6° |
| C07 | C06 | C05 | C04 | 177.9° | 180.0° |
| C07 | C06 | C01 | C02 | 178.3° | 180.0° |
| C07 | C06 | C01 | H8 | 1.7° | 0.2° |
| C07 | C06 | C05 | H10 | 2.1° | 0.2° |
| C06 | C07 | N08 | H11 | 0.9° | 0.1° |
| C22 | C21 | N20 | H2 | 121.0° | 120.0° |
| C22 | C21 | N20 | H3 | 121.0° | 119.9° |
| C22 | C21 | N20 | C17 | 154.0° | 177.6° |
| C22 | C21 | H2 | H3 | 117.0° | 120.1° |
| C21 | C22 | H4 | H5 | 118.0° | 120.2° |
| C21 | N20 | C17 | C16 | 136.1° | 0.8° |
| C21 | N20 | C17 | C18 | 45.8° | 180.0° |
| N20 | C21 | H2 | H3 | 117.0° | 120.1° |
| N20 | C21 | C22 | H4 | 121.5° | 63.0° |
| N20 | C21 | C22 | H5 | 119.7° | 176.8° |
| C21 | N20 | C25 | H21 | 139.6° | 178.5° |
| C21 | N20 | C25 | H22 | 102.2° | 61.3° |
| N20 | C17 | C16 | C18 | 178.1° | 179.2° |
| N20 | C17 | C16 | C15 | 179.5° | 179.7° |
| N20 | C17 | C18 | C19 | 179.1° | 180.0° |
| C17 | N20 | C21 | H2 | 85.0° | 62.4° |
| C17 | N20 | C21 | H3 | 33.0° | 57.6° |
| N20 | C17 | C16 | H18 | 0.5° | 0.3° |
| N20 | C17 | C18 | H19 | 0.9° | 0.9° |
| C17 | N20 | C25 | H21 | 48.0° | 57.8° |
| C17 | N20 | C25 | H22 | 70.3° | 62.5° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.9° |
| C17 | C16 | C15 | H1 | 179.2° | 179.7° |
| C16 | C17 | C18 | H19 | 179.1° | 179.9° |
| C15 | C16 | C17 | C18 | 1.4° | 0.6° |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 0.3° | 0.3° |
| C16 | C15 | C14 | N13 | 179.2° | 179.7° |
| C06 | C05 | C04 | H10 | 180.0° | 179.8° |
| C05 | C06 | C01 | C02 | 2.0° | 0.4° |
| C06 | C05 | C04 | N13 | 178.5° | 179.8° |
| C06 | C05 | C04 | N03 | 0.0° | 0.2° |
| C05 | C06 | C01 | H8 | 178.0° | 179.7° |
| C01 | C06 | C05 | C04 | 1.6° | 0.4° |
| C06 | C01 | C02 | H8 | 180.0° | 179.8° |
| C06 | C01 | C02 | N03 | 1.0° | 0.2° |
| C06 | C01 | C02 | H9 | 179.0° | 179.8° |
| C01 | C06 | C05 | H10 | 178.4° | 179.8° |
| C17 | C18 | C19 | H19 | 180.0° | 179.1° |
| C17 | C18 | C19 | C14 | 0.1° | 0.6° |
| C18 | C17 | C16 | H18 | 178.6° | 179.5° |
| C17 | C18 | C19 | H20 | 179.9° | 179.4° |
| C15 | C14 | C19 | C18 | 0.7° | 0.1° |
| C15 | C14 | C19 | N13 | 179.0° | 180.0° |
| C15 | C14 | N13 | C04 | 38.8° | 37.8° |
| C15 | C14 | N13 | H17 | 141.1° | 142.1° |
| C14 | C15 | C16 | H18 | 179.2° | 180.0° |
| C15 | C14 | C19 | H20 | 179.3° | 180.0° |
| C05 | C04 | N13 | C14 | 6.5° | 174.1° |
| C05 | C04 | N13 | N03 | 178.6° | 180.0° |
| C05 | C04 | N03 | C02 | 1.1° | 0.0° |
| C05 | C04 | N13 | H17 | 173.5° | 5.8° |
| C01 | C02 | N03 | C04 | 0.7° | 0.0° |
| C01 | C02 | N03 | H9 | 180.0° | 180.0° |
| C18 | C19 | C14 | H20 | 180.0° | 179.9° |
| C18 | C19 | C14 | N13 | 179.7° | 180.0° |
| C19 | C14 | N13 | C04 | 140.2° | 142.2° |
| C19 | C14 | C15 | H1 | 179.8° | 179.9° |
| C19 | C14 | N13 | H17 | 39.8° | 37.9° |
| C14 | C19 | C18 | H19 | 179.9° | 179.7° |
| C14 | N13 | C04 | H17 | 180.0° | 179.9° |
| C14 | N13 | C04 | N03 | 174.9° | 5.9° |
| N13 | C14 | C15 | H1 | 0.8° | 0.0° |
| N13 | C14 | C19 | H20 | 0.3° | 0.1° |
| N13 | C04 | N03 | C02 | 179.8° | 180.0° |
| N13 | C04 | C05 | H10 | 1.5° | 0.0° |
| C04 | N03 | C02 | H9 | 179.4° | 180.0° |
| N03 | C04 | C05 | H10 | 180.0° | 180.0° |
| N03 | C04 | N13 | H17 | 5.1° | 174.2° |
| N03 | C02 | C01 | H8 | 179.0° | 180.0° |
| H1 | C15 | C16 | H18 | 0.8° | 0.3° |
| H2 | C21 | C22 | H4 | 0.6° | 177.0° |
| H2 | C21 | C22 | H5 | 119.3° | 56.8° |
| H3 | C21 | C22 | H4 | 117.5° | 56.9° |
| H3 | C21 | C22 | H5 | 1.2° | 63.2° |
| H6 | C24 | C25 | H21 | 147.8° | 56.9° |
| H6 | C24 | C25 | H22 | 29.6° | 177.1° |
| H7 | C24 | C25 | H21 | 28.3° | 63.3° |
| H7 | C24 | C25 | H22 | 89.9° | 56.9° |
| H8 | C01 | C02 | H9 | 1.0° | 0.0° |
| H11 | N08 | C09 | H12 | 1.1° | 0.3° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 0.1° | 0.4° |
