NZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.35Å | 1.40Å | Aromatic |
| C19 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| C18 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | C20 | doub | 1.31Å | 1.37Å | Aromatic |
| N3 | C17 | sing | 1.46Å | 1.47Å | |
| N3 | C20 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | O | sing | 1.43Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| F | C13 | sing | 1.35Å | 1.34Å | |
| O | C15 | sing | 1.36Å | 1.36Å | |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.45Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| C | N | sing | 1.47Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | N4 | 106.6° | 108.0° |
| C19 | C18 | N3 | 110.1° | 106.8° |
| C19 | C18 | H11 | 125.0° | 126.6° |
| C18 | C19 | H17 | 126.7° | 126.0° |
| C19 | N4 | C20 | 106.7° | 109.2° |
| N4 | C19 | H17 | 126.7° | 126.0° |
| C18 | N3 | C17 | 128.0° | 126.4° |
| C18 | N3 | C20 | 105.2° | 107.2° |
| N3 | C18 | H11 | 124.9° | 126.6° |
| N4 | C20 | N3 | 111.3° | 108.7° |
| N4 | C20 | H16 | 124.4° | 125.6° |
| C17 | N3 | C20 | 126.6° | 126.4° |
| N3 | C17 | C16 | 118.0° | 109.5° |
| N3 | C17 | H14 | 107.3° | 109.4° |
| N3 | C17 | H15 | 107.3° | 109.5° |
| N3 | C20 | H16 | 124.4° | 125.7° |
| C17 | C16 | O | 105.7° | 109.5° |
| C17 | C16 | H9 | 110.4° | 109.4° |
| C17 | C16 | H10 | 110.4° | 109.4° |
| C16 | C17 | H14 | 107.3° | 109.4° |
| C16 | C17 | H15 | 107.3° | 109.5° |
| C16 | O | C15 | 124.7° | 117.0° |
| O | C16 | H9 | 110.4° | 109.5° |
| O | C16 | H10 | 110.4° | 109.5° |
| C15 | C14 | C13 | 119.4° | 120.1° |
| C14 | C15 | O | 125.7° | 120.2° |
| C14 | C15 | C10 | 115.0° | 119.8° |
| C15 | C14 | H8 | 120.3° | 120.0° |
| C14 | C13 | F | 117.6° | 119.9° |
| C14 | C13 | C12 | 128.2° | 120.2° |
| C13 | C14 | H8 | 120.3° | 119.9° |
| F | C13 | C12 | 114.1° | 119.9° |
| O | C15 | C10 | 119.2° | 120.1° |
| C5 | C6 | C7 | 121.2° | 120.7° |
| C6 | C5 | C4 | 117.0° | 120.2° |
| C6 | C5 | H3 | 121.5° | 120.0° |
| C5 | C6 | H18 | 119.4° | 119.6° |
| C6 | C7 | C10 | 120.5° | 119.9° |
| C6 | C7 | C8 | 123.0° | 120.2° |
| C7 | C6 | H18 | 119.4° | 119.7° |
| C15 | C10 | C11 | 123.4° | 119.8° |
| C15 | C10 | C7 | 116.9° | 120.1° |
| C13 | C12 | C11 | 113.7° | 120.2° |
| C13 | C12 | H12 | 123.2° | 119.9° |
| C5 | C4 | N2 | 132.5° | 133.6° |
| C5 | C4 | C9 | 121.0° | 119.7° |
| C4 | C5 | H3 | 121.5° | 119.9° |
| C11 | C10 | C7 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C10 | C7 | C8 | 116.5° | 119.9° |
| C11 | C12 | H12 | 123.1° | 119.9° |
| C12 | C11 | H13 | 119.9° | 120.0° |
| C7 | C8 | C9 | 116.0° | 119.5° |
| C7 | C8 | H7 | 122.0° | 120.2° |
| N2 | C4 | C9 | 106.5° | 106.7° |
| C4 | N2 | N1 | 110.8° | 109.1° |
| C4 | N2 | H19 | 124.6° | 125.5° |
| C4 | C9 | C8 | 121.8° | 119.7° |
| C4 | C9 | C3 | 106.4° | 106.4° |
| N2 | N1 | C3 | 110.6° | 110.1° |
| N1 | N2 | H19 | 124.6° | 125.5° |
| C8 | C9 | C3 | 131.7° | 133.9° |
| C9 | C8 | H7 | 122.0° | 120.3° |
| C9 | C3 | N1 | 105.6° | 107.7° |
| C9 | C3 | C2 | 129.2° | 126.1° |
| N1 | C3 | C2 | 125.2° | 126.1° |
| C3 | C2 | N | 113.7° | 109.5° |
| C3 | C2 | H1 | 108.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C1 | N | C2 | 114.5° | 111.0° |
| C1 | N | C | 107.6° | 111.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.4° |
| N | C1 | H6 | 109.5° | 109.4° |
| C2 | N | C | 110.3° | 111.0° |
| N | C2 | H1 | 108.4° | 109.5° |
| N | C2 | H2 | 108.4° | 109.5° |
| N | C | H21 | 109.5° | 109.5° |
| N | C | H22 | 109.4° | 109.5° |
| N | C | H23 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | N4 | H17 | 180.0° | 179.6° |
| C19 | C18 | N3 | H11 | 180.0° | 179.7° |
| C18 | C19 | N4 | C20 | 0.5° | 0.4° |
| C19 | C18 | N3 | C17 | 178.2° | 179.8° |
| C19 | C18 | N3 | C20 | 2.1° | 0.2° |
| N4 | C19 | C18 | N3 | 1.6° | 0.4° |
| C19 | N4 | C20 | N3 | 0.8° | 0.2° |
| N4 | C19 | C18 | H11 | 178.4° | 179.9° |
| C19 | N4 | C20 | H16 | 179.2° | 179.8° |
| C18 | N3 | C20 | N4 | 1.8° | 0.0° |
| C18 | N3 | C17 | C20 | 175.3° | 180.0° |
| C18 | N3 | C17 | C16 | 74.7° | 90.0° |
| C18 | N3 | C17 | H14 | 164.1° | 30.0° |
| C18 | N3 | C17 | H15 | 46.5° | 150.0° |
| C18 | N3 | C20 | H16 | 178.2° | 180.0° |
| N3 | C18 | C19 | H17 | 178.4° | 179.9° |
| N4 | C20 | N3 | C17 | 178.0° | 180.0° |
| N4 | C20 | N3 | H16 | 180.0° | 179.9° |
| C20 | N4 | C19 | H17 | 179.5° | 179.9° |
| N3 | C17 | C16 | H14 | 121.2° | 120.0° |
| N3 | C17 | C16 | H15 | 121.2° | 120.0° |
| N3 | C17 | C16 | O | 55.6° | 180.0° |
| N3 | C17 | C16 | H9 | 175.0° | 60.0° |
| N3 | C17 | C16 | H10 | 63.8° | 59.9° |
| C17 | N3 | C18 | H11 | 1.8° | 0.0° |
| N3 | C17 | H14 | H15 | 116.1° | 120.0° |
| C17 | N3 | C20 | H16 | 2.0° | 0.1° |
| C20 | N3 | C17 | C16 | 110.0° | 90.0° |
| C20 | N3 | C18 | H11 | 178.0° | 180.0° |
| C20 | N3 | C17 | H14 | 11.3° | 150.0° |
| C20 | N3 | C17 | H15 | 128.8° | 30.0° |
| C17 | C16 | O | H9 | 119.4° | 120.0° |
| C17 | C16 | O | H10 | 119.4° | 120.0° |
| C17 | C16 | O | C15 | 168.5° | 180.0° |
| C17 | C16 | H9 | H10 | 121.7° | 119.9° |
| C16 | C17 | H14 | H15 | 116.2° | 120.0° |
| C16 | O | C15 | C14 | 1.4° | 0.0° |
| C16 | O | C15 | C10 | 175.6° | 180.0° |
| O | C16 | H9 | H10 | 121.7° | 120.1° |
| O | C16 | C17 | H14 | 65.6° | 60.1° |
| O | C16 | C17 | H15 | 176.8° | 60.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | F | 178.4° | 180.0° |
| C14 | C15 | O | C10 | 177.0° | 180.0° |
| C15 | C14 | C13 | C12 | 4.7° | 0.0° |
| C14 | C15 | C10 | C11 | 1.5° | 0.1° |
| C14 | C15 | C10 | C7 | 177.2° | 180.0° |
| C14 | C13 | F | C12 | 177.4° | 180.0° |
| C13 | C14 | C15 | O | 179.8° | 180.0° |
| C13 | C14 | C15 | C10 | 3.1° | 0.0° |
| C14 | C13 | C12 | C11 | 3.7° | 0.0° |
| C14 | C13 | C12 | H12 | 176.3° | 179.9° |
| F | C13 | C12 | C11 | 179.3° | 180.0° |
| F | C13 | C14 | H8 | 1.6° | 0.3° |
| F | C13 | C12 | H12 | 0.7° | 0.0° |
| O | C15 | C10 | C11 | 178.8° | 180.0° |
| O | C15 | C10 | C7 | 0.1° | 0.0° |
| O | C15 | C14 | H8 | 0.2° | 0.3° |
| C15 | O | C16 | H9 | 49.1° | 60.0° |
| C15 | O | C16 | H10 | 72.1° | 60.0° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.3° |
| C6 | C5 | C4 | N2 | 179.6° | 179.9° |
| C6 | C5 | C4 | C9 | 0.7° | 0.4° |
| C6 | C7 | C10 | C15 | 54.6° | 49.6° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C7 | C10 | C11 | 126.6° | 130.4° |
| C6 | C7 | C10 | C8 | 179.2° | 179.6° |
| C6 | C7 | C8 | C9 | 2.4° | 0.4° |
| C7 | C6 | C5 | H3 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 177.6° | 179.7° |
| C15 | C10 | C11 | C7 | 178.7° | 180.0° |
| C15 | C10 | C11 | C12 | 0.8° | 0.1° |
| C15 | C10 | C7 | C8 | 126.1° | 130.0° |
| C10 | C15 | C14 | H8 | 176.9° | 179.7° |
| C15 | C10 | C11 | H13 | 179.2° | 180.0° |
| C13 | C12 | C11 | C10 | 1.6° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 175.4° | 179.7° |
| C13 | C12 | C11 | H13 | 178.4° | 180.0° |
| C5 | C4 | N2 | C9 | 179.8° | 179.6° |
| C5 | C4 | N2 | N1 | 178.6° | 179.7° |
| C5 | C4 | C9 | C8 | 2.9° | 0.3° |
| C5 | C4 | C9 | C3 | 179.8° | 179.7° |
| C4 | C5 | C6 | H18 | 179.5° | 180.0° |
| C5 | C4 | N2 | H19 | 1.4° | 0.4° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C11 | C10 | C7 | C8 | 52.7° | 50.0° |
| C10 | C11 | C12 | H12 | 178.4° | 180.0° |
| C7 | C10 | C11 | C12 | 177.9° | 180.0° |
| C10 | C7 | C8 | C9 | 178.3° | 180.0° |
| C10 | C7 | C8 | H7 | 1.7° | 0.1° |
| C7 | C10 | C11 | H13 | 2.1° | 0.0° |
| C10 | C7 | C6 | H18 | 0.4° | 0.0° |
| C7 | C8 | C9 | C4 | 3.6° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C3 | 179.6° | 179.9° |
| C8 | C7 | C6 | H18 | 179.6° | 179.6° |
| C4 | N2 | N1 | H19 | 180.0° | 179.9° |
| N2 | C4 | C9 | C8 | 177.3° | 180.0° |
| N2 | C4 | C9 | C3 | 0.4° | 0.1° |
| C4 | N2 | N1 | C3 | 2.6° | 0.0° |
| N2 | C4 | C5 | H3 | 0.4° | 0.1° |
| C9 | C4 | N2 | N1 | 1.2° | 0.1° |
| C4 | C9 | C8 | C3 | 176.0° | 179.9° |
| C4 | C9 | C3 | N1 | 1.9° | 0.0° |
| C4 | C9 | C3 | C2 | 179.0° | 180.0° |
| C9 | C4 | C5 | H3 | 179.3° | 179.7° |
| C4 | C9 | C8 | H7 | 176.4° | 180.0° |
| C9 | C4 | N2 | H19 | 178.8° | 180.0° |
| N2 | N1 | C3 | C9 | 2.7° | 0.0° |
| N2 | N1 | C3 | C2 | 179.9° | 180.0° |
| C8 | C9 | C3 | N1 | 178.3° | 180.0° |
| C8 | C9 | C3 | C2 | 4.6° | 0.1° |
| C9 | C3 | N1 | C2 | 177.2° | 180.0° |
| C9 | C3 | C2 | N | 93.9° | 90.0° |
| C9 | C3 | C2 | H1 | 145.4° | 150.0° |
| C9 | C3 | C2 | H2 | 26.7° | 30.0° |
| C3 | C9 | C8 | H7 | 0.4° | 0.0° |
| N1 | C3 | C2 | N | 89.5° | 90.0° |
| N1 | C3 | C2 | H1 | 31.1° | 30.0° |
| N1 | C3 | C2 | H2 | 149.9° | 150.0° |
| C3 | N1 | N2 | H19 | 177.4° | 179.9° |
| C3 | C2 | N | C1 | 59.3° | 170.0° |
| C3 | C2 | N | H1 | 120.6° | 120.0° |
| C3 | C2 | N | H2 | 120.6° | 120.0° |
| C3 | C2 | N | C | 62.3° | 66.1° |
| C3 | C2 | H1 | H2 | 118.1° | 120.0° |
| C1 | N | C2 | C | 121.6° | 123.9° |
| C1 | N | C2 | H1 | 179.9° | 50.0° |
| C1 | N | C2 | H2 | 61.3° | 69.9° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H6 | 120.0° | 120.0° |
| N | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C | H21 | 180.0° | 176.1° |
| C1 | N | C | H22 | 60.0° | 56.1° |
| C1 | N | C | H23 | 60.0° | 63.9° |
| N | C2 | H1 | H2 | 118.1° | 120.0° |
| C2 | N | C1 | H4 | 180.0° | 60.0° |
| C2 | N | C1 | H5 | 60.0° | 180.0° |
| C2 | N | C1 | H6 | 60.0° | 60.0° |
| C2 | N | C | H21 | 54.4° | 60.0° |
| C2 | N | C | H22 | 174.4° | 180.0° |
| C2 | N | C | H23 | 65.7° | 60.0° |
| C | N | C2 | H1 | 58.3° | 173.9° |
| C | N | C2 | H2 | 177.1° | 54.0° |
| C | N | C1 | H4 | 56.9° | 63.9° |
| C | N | C1 | H5 | 176.9° | 56.1° |
| C | N | C1 | H6 | 63.1° | 176.1° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 120.1° |
| N | C | H22 | H23 | 119.9° | 120.1° |
| H3 | C5 | C6 | H18 | 0.5° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H9 | C16 | C17 | H14 | 53.8° | 179.9° |
| H9 | C16 | C17 | H15 | 63.8° | 60.0° |
| H10 | C16 | C17 | H14 | 175.0° | 60.0° |
| H10 | C16 | C17 | H15 | 57.4° | 179.9° |
| H11 | C18 | C19 | H17 | 1.6° | 0.3° |
| H12 | C12 | C11 | H13 | 1.7° | 0.1° |
| H21 | C | H22 | H23 | 120.0° | 119.9° |
