NMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C7 | sing | 1.38Å | 1.34Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | O1 | doub | 1.22Å | 1.24Å | |
| C12 | N4 | sing | 1.35Å | 1.32Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 110.5° | 109.5° |
| N1 | C1 | H3 | 109.2° | 109.5° |
| N1 | C1 | H4 | 109.2° | 109.4° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | C2 | C3 | 121.7° | 120.0° |
| C1 | C2 | C14 | 120.0° | 120.0° |
| C2 | C1 | H3 | 109.2° | 109.5° |
| C2 | C1 | H4 | 109.2° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C14 | 118.3° | 120.0° |
| C2 | C3 | H5 | 119.5° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H5 | 119.5° | 120.0° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C14 | C13 | 121.2° | 120.0° |
| C2 | C14 | H16 | 119.4° | 120.0° |
| C4 | C5 | C13 | 119.0° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C5 | C4 | H6 | 120.1° | 120.0° |
| C14 | C13 | C5 | 120.4° | 120.0° |
| C14 | C13 | H15 | 119.8° | 120.0° |
| C13 | C14 | H16 | 119.4° | 120.0° |
| C13 | C5 | C6 | 119.5° | 120.0° |
| C5 | C13 | H15 | 119.8° | 120.0° |
| C5 | C6 | N2 | 111.4° | 109.5° |
| C5 | C6 | H7 | 109.0° | 109.5° |
| C5 | C6 | H8 | 109.0° | 109.5° |
| C6 | N2 | C7 | 124.7° | 120.0° |
| C6 | N2 | H9 | 105.5° | 120.0° |
| N2 | C6 | H7 | 109.0° | 109.5° |
| N2 | C6 | H8 | 109.0° | 109.5° |
| N2 | C7 | C8 | 121.7° | 119.5° |
| N2 | C7 | N3 | 115.2° | 119.5° |
| C7 | N2 | H9 | 105.5° | 120.0° |
| C7 | C8 | C9 | 117.6° | 119.4° |
| C8 | C7 | N3 | 123.0° | 120.9° |
| C7 | C8 | H10 | 121.2° | 120.3° |
| C8 | C9 | C10 | 120.6° | 118.5° |
| C9 | C8 | H10 | 121.2° | 120.3° |
| C8 | C9 | H11 | 119.7° | 120.7° |
| C7 | N3 | C11 | 116.4° | 121.6° |
| C9 | C10 | C11 | 118.0° | 119.1° |
| C9 | C10 | C12 | 119.5° | 120.5° |
| C10 | C9 | H11 | 119.7° | 120.8° |
| N3 | C11 | C10 | 124.0° | 120.5° |
| N3 | C11 | H12 | 118.0° | 119.7° |
| C11 | C10 | C12 | 122.4° | 120.4° |
| C10 | C11 | H12 | 118.0° | 119.8° |
| C10 | C12 | O1 | 119.1° | 120.0° |
| C10 | C12 | N4 | 118.4° | 120.0° |
| O1 | C12 | N4 | 122.5° | 120.0° |
| C12 | N4 | H14 | 120.0° | 120.0° |
| C12 | N4 | H13 | 120.0° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H2 | N1 | H1 | 109.5° | 111.0° |
| H14 | N4 | H13 | 120.0° | 120.0° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 120.2° | 120.0° |
| N1 | C1 | C2 | H4 | 120.2° | 120.0° |
| N1 | C1 | C2 | C3 | 147.5° | 89.7° |
| N1 | C1 | C2 | C14 | 33.7° | 90.0° |
| N1 | C1 | H3 | H4 | 119.5° | 119.9° |
| C1 | N1 | H2 | H1 | 120.0° | 123.9° |
| C1 | C2 | C3 | C14 | 178.8° | 179.7° |
| C1 | C2 | C3 | C4 | 177.7° | 180.0° |
| C1 | C2 | C14 | C13 | 177.6° | 179.8° |
| C2 | C1 | H3 | H4 | 119.5° | 120.0° |
| C2 | C1 | N1 | H2 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 60.0° | 56.0° |
| C1 | C2 | C3 | H5 | 2.3° | 0.0° |
| C1 | C2 | C14 | H16 | 2.5° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 5.0° | 0.0° |
| C3 | C2 | C14 | C13 | 1.2° | 0.5° |
| C3 | C2 | C1 | H3 | 92.3° | 150.3° |
| C3 | C2 | C1 | H4 | 27.4° | 30.3° |
| C2 | C3 | C4 | H6 | 175.0° | 179.9° |
| C3 | C2 | C14 | H16 | 178.7° | 179.7° |
| C4 | C3 | C2 | C14 | 3.5° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C13 | 1.6° | 0.1° |
| C3 | C4 | C5 | C6 | 176.4° | 180.0° |
| C2 | C14 | C13 | H16 | 180.0° | 179.8° |
| C2 | C14 | C13 | C5 | 4.6° | 0.4° |
| C14 | C2 | C1 | H3 | 86.5° | 30.0° |
| C14 | C2 | C1 | H4 | 153.8° | 150.0° |
| C14 | C2 | C3 | H5 | 176.5° | 179.7° |
| C2 | C14 | C13 | H15 | 175.4° | 179.8° |
| C4 | C5 | C13 | C14 | 3.1° | 0.1° |
| C4 | C5 | C13 | C6 | 178.0° | 179.9° |
| C4 | C5 | C6 | N2 | 121.6° | 90.0° |
| C5 | C4 | C3 | H5 | 175.0° | 180.0° |
| C4 | C5 | C6 | H7 | 1.3° | 30.0° |
| C4 | C5 | C6 | H8 | 118.1° | 150.1° |
| C4 | C5 | C13 | H15 | 176.9° | 179.9° |
| C14 | C13 | C5 | H15 | 180.0° | 179.8° |
| C14 | C13 | C5 | C6 | 178.9° | 179.8° |
| C13 | C5 | C6 | N2 | 56.3° | 90.0° |
| C13 | C5 | C4 | H6 | 178.4° | 180.0° |
| C13 | C5 | C6 | H7 | 176.7° | 150.0° |
| C13 | C5 | C6 | H8 | 63.9° | 30.0° |
| C5 | C13 | C14 | H16 | 175.3° | 179.8° |
| C5 | C6 | N2 | H7 | 120.3° | 120.0° |
| C5 | C6 | N2 | H8 | 120.3° | 120.0° |
| C5 | C6 | N2 | C7 | 67.8° | 180.0° |
| C5 | C6 | N2 | H9 | 170.2° | 0.0° |
| C6 | C5 | C4 | H6 | 3.6° | 0.1° |
| C5 | C6 | H7 | H8 | 119.1° | 120.0° |
| C6 | C5 | C13 | H15 | 1.1° | 0.0° |
| C6 | N2 | C7 | H9 | 122.0° | 180.0° |
| C6 | N2 | C7 | C8 | 29.4° | 0.0° |
| C6 | N2 | C7 | N3 | 151.8° | 180.0° |
| N2 | C6 | H7 | H8 | 119.1° | 120.0° |
| N2 | C7 | C8 | N3 | 178.7° | 180.0° |
| N2 | C7 | C8 | C9 | 176.9° | 180.0° |
| N2 | C7 | N3 | C11 | 176.3° | 180.0° |
| C7 | N2 | C6 | H7 | 52.5° | 60.0° |
| C7 | N2 | C6 | H8 | 171.9° | 60.0° |
| N2 | C7 | C8 | H10 | 3.1° | 0.1° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 3.3° | 0.0° |
| C8 | C7 | N3 | C11 | 2.4° | 0.1° |
| C8 | C7 | N2 | H9 | 92.7° | 180.0° |
| C7 | C8 | C9 | H11 | 176.7° | 180.0° |
| C9 | C8 | C7 | N3 | 1.8° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 5.3° | 0.0° |
| C8 | C9 | C10 | C12 | 178.0° | 180.0° |
| C7 | N3 | C11 | C10 | 4.7° | 0.1° |
| N3 | C7 | N2 | H9 | 86.1° | 0.0° |
| N3 | C7 | C8 | H10 | 178.2° | 180.0° |
| C7 | N3 | C11 | H12 | 175.3° | 180.0° |
| C9 | C10 | C11 | N3 | 6.2° | 0.0° |
| C9 | C10 | C11 | C12 | 176.5° | 179.9° |
| C9 | C10 | C12 | O1 | 21.0° | 0.1° |
| C9 | C10 | C12 | N4 | 161.5° | 180.0° |
| C10 | C9 | C8 | H10 | 176.7° | 179.9° |
| C9 | C10 | C11 | H12 | 173.8° | 179.9° |
| N3 | C11 | C10 | H12 | 180.0° | 179.9° |
| N3 | C11 | C10 | C12 | 177.2° | 179.9° |
| C11 | C10 | C12 | O1 | 155.5° | 180.0° |
| C11 | C10 | C12 | N4 | 22.1° | 0.0° |
| C11 | C10 | C9 | H11 | 174.7° | 180.0° |
| C10 | C12 | O1 | N4 | 177.5° | 180.0° |
| C10 | C12 | N4 | H14 | 177.5° | 0.0° |
| C10 | C12 | N4 | H13 | 2.5° | 180.0° |
| C12 | C10 | C11 | H12 | 2.7° | 0.0° |
| C12 | C10 | C9 | H11 | 2.0° | 0.1° |
| O1 | C12 | N4 | H14 | 0.0° | 180.0° |
| O1 | C12 | N4 | H13 | 180.0° | 0.0° |
| C12 | N4 | H14 | H13 | 180.0° | 180.0° |
| H3 | C1 | N1 | H2 | 59.9° | 60.0° |
| H3 | C1 | N1 | H1 | 60.1° | 64.0° |
| H4 | C1 | N1 | H2 | 59.8° | 60.0° |
| H4 | C1 | N1 | H1 | 179.9° | 176.1° |
| H9 | N2 | C6 | H7 | 69.5° | 120.0° |
| H9 | N2 | C6 | H8 | 49.9° | 120.0° |
| H5 | C3 | C4 | H6 | 5.0° | 0.1° |
| H10 | C8 | C9 | H11 | 3.3° | 0.0° |
| H15 | C13 | C14 | H16 | 4.7° | 0.0° |
