ESV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| N1 | C11 | doub | 1.30Å | 1.29Å | |
| C6 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| N2 | C11 | sing | 1.38Å | 1.47Å | |
| N2 | C12 | sing | 1.40Å | 1.47Å | |
| C10 | C7 | sing | 1.53Å | 1.54Å | |
| C11 | N3 | sing | 1.38Å | 1.47Å | |
| C13 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C17 | sing | 1.36Å | 1.46Å | |
| C14 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | N5 | trip | 1.14Å | 1.13Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | N1 | 108.1° | 109.4° |
| C8 | C6 | C9 | 109.0° | 109.5° |
| C8 | C6 | C7 | 108.9° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.4° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.4° |
| C6 | N1 | C11 | 125.1° | 120.0° |
| N1 | C6 | C9 | 109.6° | 109.5° |
| N1 | C6 | C7 | 111.1° | 109.5° |
| N1 | C11 | N2 | 114.3° | 120.0° |
| N1 | C11 | N3 | 120.2° | 120.0° |
| C9 | C6 | C7 | 110.1° | 109.5° |
| C6 | C9 | H11 | 109.5° | 109.4° |
| C6 | C9 | H12 | 109.4° | 109.5° |
| C6 | C9 | H13 | 109.5° | 109.5° |
| C6 | C7 | C10 | 109.2° | 109.4° |
| C6 | C7 | H6 | 109.6° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C11 | N2 | C12 | 129.2° | 120.0° |
| N2 | C11 | N3 | 125.5° | 120.0° |
| C11 | N2 | H16 | 115.4° | 120.0° |
| N2 | C12 | C13 | 119.5° | 120.4° |
| N2 | C12 | C14 | 120.6° | 120.5° |
| C12 | N2 | H16 | 115.4° | 120.0° |
| C7 | C10 | H1 | 109.5° | 109.5° |
| C7 | C10 | H2 | 109.5° | 109.5° |
| C7 | C10 | H3 | 109.5° | 109.5° |
| C10 | C7 | H6 | 109.5° | 109.5° |
| C10 | C7 | H7 | 109.5° | 109.5° |
| C11 | N3 | C17 | 125.7° | 120.0° |
| C11 | N3 | H17 | 117.1° | 120.0° |
| C12 | C13 | C15 | 120.0° | 118.3° |
| C13 | C12 | C14 | 119.9° | 119.0° |
| C12 | C13 | H4 | 120.0° | 120.9° |
| C13 | C15 | C16 | 119.8° | 119.2° |
| C15 | C13 | H4 | 120.0° | 120.8° |
| C13 | C15 | H5 | 120.1° | 120.4° |
| C12 | C14 | N4 | 120.0° | 120.6° |
| C12 | C14 | H14 | 120.0° | 119.6° |
| C15 | C16 | N4 | 120.3° | 120.9° |
| C16 | C15 | H5 | 120.1° | 120.4° |
| C15 | C16 | H15 | 119.8° | 119.5° |
| N3 | C17 | N5 | 179.8° | 179.9° |
| C17 | N3 | H17 | 117.1° | 120.0° |
| C14 | N4 | C16 | 120.0° | 121.8° |
| N4 | C14 | H14 | 120.0° | 119.7° |
| N4 | C16 | H15 | 119.8° | 119.6° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H8 | C8 | H10 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | N1 | C9 | 118.7° | 120.0° |
| C8 | C6 | N1 | C7 | 119.4° | 120.0° |
| C8 | C6 | N1 | C11 | 174.4° | 59.2° |
| C8 | C6 | C9 | C7 | 119.4° | 120.0° |
| C8 | C6 | C7 | C10 | 62.8° | 60.0° |
| C8 | C6 | C7 | H6 | 57.1° | 180.0° |
| C8 | C6 | C7 | H7 | 177.2° | 60.0° |
| C6 | C8 | H8 | H9 | 120.0° | 120.0° |
| C6 | C8 | H8 | H10 | 120.0° | 119.9° |
| C6 | C8 | H9 | H10 | 120.0° | 120.0° |
| C8 | C6 | C9 | H11 | 180.0° | 171.3° |
| C8 | C6 | C9 | H12 | 60.0° | 68.7° |
| C8 | C6 | C9 | H13 | 60.0° | 51.3° |
| N1 | C6 | C9 | C7 | 122.4° | 120.0° |
| C6 | N1 | C11 | N2 | 179.9° | 179.9° |
| N1 | C6 | C7 | C10 | 56.1° | 180.0° |
| C6 | N1 | C11 | N3 | 0.2° | 0.1° |
| N1 | C6 | C7 | H6 | 176.1° | 60.1° |
| N1 | C6 | C7 | H7 | 63.9° | 60.0° |
| N1 | C6 | C8 | H8 | 180.0° | 51.7° |
| N1 | C6 | C8 | H9 | 60.0° | 68.3° |
| N1 | C6 | C8 | H10 | 60.0° | 171.7° |
| N1 | C6 | C9 | H11 | 61.8° | 68.8° |
| N1 | C6 | C9 | H12 | 178.1° | 51.2° |
| N1 | C6 | C9 | H13 | 58.1° | 171.3° |
| C11 | N1 | C6 | C9 | 66.9° | 60.8° |
| C11 | N1 | C6 | C7 | 55.0° | 179.2° |
| N1 | C11 | N2 | N3 | 179.9° | 179.9° |
| N1 | C11 | N2 | C12 | 179.5° | 5.0° |
| N1 | C11 | N3 | C17 | 179.8° | 179.0° |
| N1 | C11 | N2 | H16 | 0.5° | 175.1° |
| N1 | C11 | N3 | H17 | 0.2° | 0.9° |
| C9 | C6 | C7 | C10 | 177.7° | 60.0° |
| C9 | C6 | C7 | H6 | 62.4° | 59.9° |
| C9 | C6 | C7 | H7 | 57.7° | 180.0° |
| C9 | C6 | C8 | H8 | 60.9° | 68.2° |
| C9 | C6 | C8 | H9 | 179.1° | 171.8° |
| C9 | C6 | C8 | H10 | 59.1° | 51.7° |
| C6 | C9 | H11 | H12 | 120.0° | 120.0° |
| C6 | C9 | H11 | H13 | 120.0° | 120.0° |
| C6 | C9 | H12 | H13 | 120.0° | 120.0° |
| C6 | C7 | C10 | H6 | 120.0° | 120.0° |
| C6 | C7 | C10 | H7 | 120.0° | 120.0° |
| C6 | C7 | C10 | H1 | 180.0° | 60.0° |
| C6 | C7 | C10 | H2 | 60.0° | 60.0° |
| C6 | C7 | C10 | H3 | 60.0° | 180.0° |
| C6 | C7 | H6 | H7 | 120.1° | 120.0° |
| C7 | C6 | C8 | H8 | 59.2° | 171.7° |
| C7 | C6 | C8 | H9 | 60.7° | 51.7° |
| C7 | C6 | C8 | H10 | 179.2° | 68.3° |
| C7 | C6 | C9 | H11 | 60.6° | 51.3° |
| C7 | C6 | C9 | H12 | 59.4° | 171.2° |
| C7 | C6 | C9 | H13 | 179.4° | 68.7° |
| C11 | N2 | C12 | H16 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 115.6° | 145.6° |
| C11 | N2 | C12 | C14 | 66.8° | 34.3° |
| N2 | C11 | N3 | C17 | 0.3° | 1.1° |
| N2 | C11 | N3 | H17 | 179.7° | 179.0° |
| C12 | N2 | C11 | N3 | 0.4° | 175.1° |
| N2 | C12 | C13 | C14 | 177.6° | 179.9° |
| N2 | C12 | C13 | C15 | 179.0° | 179.9° |
| N2 | C12 | C14 | N4 | 179.0° | 179.9° |
| N2 | C12 | C13 | H4 | 1.0° | 0.2° |
| N2 | C12 | C14 | H14 | 0.9° | 0.0° |
| C7 | C10 | H1 | H2 | 120.0° | 120.0° |
| C7 | C10 | H1 | H3 | 120.0° | 120.0° |
| C7 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C7 | H6 | H7 | 120.1° | 120.0° |
| C11 | N3 | C17 | H17 | 180.0° | 179.9° |
| C11 | N3 | C17 | N5 | 126.5° | 30.5° |
| N3 | C11 | N2 | H16 | 179.6° | 4.8° |
| C12 | C13 | C15 | H4 | 180.0° | 179.7° |
| C12 | C13 | C15 | C16 | 0.7° | 0.0° |
| C13 | C12 | C14 | N4 | 1.4° | 0.0° |
| C12 | C13 | C15 | H5 | 179.3° | 180.0° |
| C13 | C12 | C14 | H14 | 178.5° | 180.0° |
| C13 | C12 | N2 | H16 | 64.4° | 34.5° |
| C15 | C13 | C12 | C14 | 1.3° | 0.0° |
| C13 | C15 | C16 | H5 | 180.0° | 179.9° |
| C13 | C15 | C16 | N4 | 0.2° | 0.0° |
| C13 | C15 | C16 | H15 | 179.8° | 180.0° |
| C12 | C14 | N4 | H14 | 180.0° | 180.0° |
| C12 | C14 | N4 | C16 | 0.9° | 0.0° |
| C14 | C12 | C13 | H4 | 178.7° | 179.7° |
| C14 | C12 | N2 | H16 | 113.2° | 145.6° |
| C15 | C16 | N4 | C14 | 0.3° | 0.0° |
| C15 | C16 | N4 | H15 | 180.0° | 180.0° |
| C16 | C15 | C13 | H4 | 179.3° | 179.7° |
| C14 | N4 | C16 | H15 | 179.7° | 180.0° |
| N4 | C16 | C15 | H5 | 179.8° | 180.0° |
| C16 | N4 | C14 | H14 | 179.0° | 180.0° |
| N5 | C17 | N3 | H17 | 53.5° | 149.4° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C7 | H6 | 60.0° | 60.0° |
| H1 | C10 | C7 | H7 | 60.0° | 180.0° |
| H2 | C10 | C7 | H6 | 180.0° | 179.9° |
| H2 | C10 | C7 | H7 | 60.0° | 60.0° |
| H3 | C10 | C7 | H6 | 60.0° | 60.0° |
| H3 | C10 | C7 | H7 | 179.9° | 60.0° |
| H4 | C13 | C15 | H5 | 0.7° | 0.3° |
| H5 | C15 | C16 | H15 | 0.2° | 0.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.1° |
