NZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C16 | N | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N3 | C7 | 117.6° | 122.9° |
| N3 | C8 | C9 | 124.1° | 120.2° |
| N3 | C8 | H5 | 118.0° | 119.9° |
| N3 | C7 | C6 | 125.3° | 121.6° |
| N3 | C7 | H4 | 117.3° | 119.2° |
| C8 | C9 | C10 | 123.2° | 122.0° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H5 | 117.9° | 119.9° |
| C7 | C6 | C14 | 117.2° | 118.5° |
| C7 | C6 | N2 | 123.2° | 120.8° |
| C6 | C7 | H4 | 117.4° | 119.2° |
| C10 | C9 | C14 | 119.0° | 119.4° |
| C9 | C10 | C11 | 120.5° | 119.5° |
| C9 | C10 | H6 | 119.7° | 120.3° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C9 | C14 | C13 | 118.1° | 119.6° |
| C10 | C11 | C12 | 120.7° | 121.1° |
| C11 | C10 | H6 | 119.7° | 120.2° |
| C10 | C11 | H12 | 119.7° | 119.5° |
| C14 | C6 | N2 | 119.3° | 120.7° |
| C6 | C14 | C13 | 123.8° | 122.2° |
| C6 | N2 | C5 | 126.9° | 119.9° |
| C6 | N2 | H10 | 116.5° | 120.0° |
| C14 | C13 | C12 | 121.0° | 119.5° |
| C14 | C13 | H7 | 119.5° | 120.3° |
| N2 | C5 | O1 | 123.5° | 120.0° |
| N2 | C5 | C4 | 115.1° | 120.0° |
| C5 | N2 | H10 | 116.6° | 120.0° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H11 | 119.6° | 119.5° |
| C12 | C11 | H12 | 119.7° | 119.5° |
| O1 | C5 | C4 | 121.4° | 120.0° |
| C5 | C4 | N1 | 113.5° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.5° |
| C5 | C4 | H3 | 108.5° | 109.5° |
| C12 | C13 | H7 | 119.5° | 120.2° |
| C13 | C12 | H11 | 119.7° | 119.5° |
| C4 | N1 | C15 | 111.5° | 111.0° |
| C4 | N1 | C3 | 111.1° | 111.0° |
| N1 | C4 | H2 | 108.5° | 109.5° |
| N1 | C4 | H3 | 108.5° | 109.4° |
| C15 | N1 | C3 | 108.5° | 111.3° |
| N1 | C15 | C16 | 110.0° | 109.3° |
| N1 | C15 | H8 | 109.4° | 109.5° |
| N1 | C15 | H9 | 109.3° | 109.5° |
| N1 | C3 | C2 | 110.0° | 109.3° |
| N1 | C3 | H13 | 109.4° | 109.5° |
| N1 | C3 | H14 | 109.3° | 109.5° |
| C15 | C16 | N | 110.5° | 108.5° |
| C16 | C15 | H8 | 109.3° | 109.5° |
| C16 | C15 | H9 | 109.3° | 109.5° |
| C15 | C16 | H17 | 109.2° | 109.6° |
| C15 | C16 | H18 | 109.2° | 109.6° |
| C3 | C2 | N | 110.5° | 108.5° |
| C2 | C3 | H13 | 109.3° | 109.5° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| C3 | C2 | H15 | 109.2° | 109.7° |
| C3 | C2 | H16 | 109.2° | 109.6° |
| C16 | N | C2 | 114.5° | 118.2° |
| C16 | N | C1 | 124.9° | 120.9° |
| N | C16 | H17 | 109.2° | 109.7° |
| N | C16 | H18 | 109.2° | 109.6° |
| C2 | N | C1 | 120.4° | 120.8° |
| N | C2 | H15 | 109.2° | 109.6° |
| N | C2 | H16 | 109.2° | 109.6° |
| N | C1 | C | 118.3° | 120.0° |
| N | C1 | O | 120.7° | 120.1° |
| C | C1 | O | 120.9° | 119.9° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.8° |
| H17 | C16 | H18 | 109.5° | 109.8° |
| H19 | C | H20 | 109.4° | 109.5° |
| H19 | C | H21 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | N3 | C7 | C6 | 0.7° | 0.0° |
| N3 | C8 | C9 | C10 | 177.3° | 180.0° |
| N3 | C8 | C9 | C14 | 0.8° | 0.0° |
| C8 | N3 | C7 | H4 | 179.3° | 180.0° |
| C7 | N3 | C8 | C9 | 1.1° | 0.0° |
| N3 | C7 | C6 | H4 | 180.0° | 180.0° |
| N3 | C7 | C6 | C14 | 0.1° | 0.0° |
| N3 | C7 | C6 | N2 | 174.8° | 179.9° |
| C7 | N3 | C8 | H5 | 178.9° | 180.0° |
| C8 | C9 | C10 | C14 | 178.1° | 180.0° |
| C8 | C9 | C10 | C11 | 177.5° | 180.0° |
| C8 | C9 | C14 | C6 | 0.2° | 0.0° |
| C8 | C9 | C14 | C13 | 178.1° | 180.0° |
| C8 | C9 | C10 | H6 | 2.4° | 0.0° |
| C7 | C6 | C14 | C9 | 0.2° | 0.0° |
| C7 | C6 | C14 | N2 | 175.1° | 180.0° |
| C7 | C6 | C14 | C13 | 177.6° | 180.0° |
| C7 | C6 | N2 | C5 | 72.2° | 24.8° |
| C7 | C6 | N2 | H10 | 107.8° | 155.2° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C14 | C6 | 178.1° | 180.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C8 | H5 | 2.7° | 0.0° |
| C9 | C10 | C11 | H12 | 179.4° | 179.9° |
| C14 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C14 | C6 | C13 | 177.8° | 180.0° |
| C9 | C14 | C6 | N2 | 175.3° | 180.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.1° |
| C14 | C9 | C8 | H5 | 179.1° | 180.0° |
| C14 | C9 | C10 | H6 | 179.4° | 180.0° |
| C9 | C14 | C13 | H7 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C14 | C6 | N2 | C5 | 102.6° | 155.2° |
| C6 | C14 | C13 | C12 | 177.5° | 180.0° |
| C14 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C14 | C13 | H7 | 2.5° | 0.0° |
| C14 | C6 | N2 | H10 | 77.4° | 24.7° |
| N2 | C6 | C14 | C13 | 2.5° | 0.1° |
| C6 | N2 | C5 | H10 | 180.0° | 180.0° |
| C6 | N2 | C5 | O1 | 9.1° | 5.5° |
| C6 | N2 | C5 | C4 | 169.6° | 174.4° |
| N2 | C6 | C7 | H4 | 5.2° | 0.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H11 | 179.7° | 180.0° |
| N2 | C5 | O1 | C4 | 178.6° | 179.9° |
| N2 | C5 | C4 | N1 | 39.1° | 180.0° |
| N2 | C5 | C4 | H2 | 81.5° | 60.0° |
| N2 | C5 | C4 | H3 | 159.8° | 60.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H7 | 179.7° | 179.9° |
| O1 | C5 | C4 | N1 | 142.1° | 0.0° |
| O1 | C5 | C4 | H2 | 97.3° | 120.0° |
| O1 | C5 | C4 | H3 | 21.5° | 119.9° |
| O1 | C5 | N2 | H10 | 170.9° | 174.5° |
| C5 | C4 | N1 | H2 | 120.6° | 120.0° |
| C5 | C4 | N1 | H3 | 120.6° | 120.0° |
| C5 | C4 | N1 | C15 | 170.2° | 170.0° |
| C5 | C4 | N1 | C3 | 68.6° | 65.7° |
| C5 | C4 | H2 | H3 | 118.1° | 120.0° |
| C4 | C5 | N2 | H10 | 10.4° | 5.6° |
| C13 | C12 | C11 | H12 | 179.9° | 180.0° |
| C4 | N1 | C15 | C3 | 122.8° | 124.1° |
| C4 | N1 | C15 | C16 | 174.0° | 172.7° |
| C4 | N1 | C3 | C2 | 173.4° | 172.7° |
| N1 | C4 | H2 | H3 | 118.2° | 120.0° |
| C4 | N1 | C15 | H8 | 53.9° | 52.8° |
| C4 | N1 | C15 | H9 | 65.9° | 67.3° |
| C4 | N1 | C3 | H13 | 66.5° | 67.3° |
| C4 | N1 | C3 | H14 | 53.4° | 52.8° |
| N1 | C15 | C16 | H8 | 120.1° | 120.0° |
| N1 | C15 | C16 | H9 | 120.1° | 120.0° |
| C15 | N1 | C3 | C2 | 63.6° | 63.2° |
| N1 | C15 | C16 | N | 55.6° | 53.9° |
| C15 | N1 | C4 | H2 | 49.6° | 70.0° |
| C15 | N1 | C4 | H3 | 69.2° | 50.0° |
| N1 | C15 | H8 | H9 | 119.8° | 120.1° |
| C15 | N1 | C3 | H13 | 56.5° | 56.8° |
| C15 | N1 | C3 | H14 | 176.3° | 176.9° |
| N1 | C15 | C16 | H17 | 64.6° | 65.9° |
| N1 | C15 | C16 | H18 | 175.8° | 173.5° |
| C3 | N1 | C15 | C16 | 63.3° | 63.2° |
| N1 | C3 | C2 | H13 | 120.1° | 120.0° |
| N1 | C3 | C2 | H14 | 120.1° | 119.9° |
| N1 | C3 | C2 | N | 56.2° | 53.9° |
| C3 | N1 | C4 | H2 | 170.8° | 54.3° |
| C3 | N1 | C4 | H3 | 52.1° | 174.3° |
| C3 | N1 | C15 | H8 | 176.7° | 176.9° |
| C3 | N1 | C15 | H9 | 56.8° | 56.8° |
| N1 | C3 | H13 | H14 | 119.8° | 120.1° |
| N1 | C3 | C2 | H15 | 176.4° | 173.5° |
| N1 | C3 | C2 | H16 | 63.9° | 65.8° |
| C15 | C16 | N | H17 | 120.2° | 119.7° |
| C15 | C16 | N | H18 | 120.2° | 119.6° |
| C15 | C16 | N | C2 | 49.7° | 51.2° |
| C15 | C16 | N | C1 | 134.9° | 128.8° |
| C16 | C15 | H8 | H9 | 119.7° | 120.0° |
| C15 | C16 | H17 | H18 | 119.5° | 120.5° |
| C3 | C2 | N | C16 | 50.0° | 51.2° |
| C3 | C2 | N | H15 | 120.2° | 119.7° |
| C3 | C2 | N | H16 | 120.2° | 119.7° |
| C3 | C2 | N | C1 | 134.3° | 128.8° |
| C2 | C3 | H13 | H14 | 119.8° | 120.1° |
| C3 | C2 | H15 | H16 | 119.6° | 120.5° |
| C16 | N | C2 | C1 | 175.6° | 179.9° |
| C16 | N | C1 | C | 0.5° | 4.9° |
| C16 | N | C1 | O | 178.0° | 175.1° |
| N | C16 | C15 | H8 | 175.7° | 173.8° |
| N | C16 | C15 | H9 | 64.4° | 66.1° |
| C16 | N | C2 | H15 | 170.2° | 170.9° |
| C16 | N | C2 | H16 | 70.2° | 68.5° |
| N | C16 | H17 | H18 | 119.5° | 120.5° |
| C2 | N | C1 | C | 175.7° | 175.1° |
| C2 | N | C1 | O | 2.8° | 4.8° |
| N | C2 | C3 | H13 | 63.9° | 66.1° |
| N | C2 | C3 | H14 | 176.3° | 173.8° |
| N | C2 | H15 | H16 | 119.5° | 120.5° |
| C2 | N | C16 | H17 | 70.4° | 68.5° |
| C2 | N | C16 | H18 | 169.9° | 170.9° |
| N | C1 | C | O | 178.5° | 179.9° |
| C1 | N | C2 | H15 | 14.2° | 9.1° |
| C1 | N | C2 | H16 | 105.5° | 111.5° |
| C1 | N | C16 | H17 | 105.0° | 111.4° |
| C1 | N | C16 | H18 | 14.7° | 9.2° |
| N | C1 | C | H19 | 178.5° | 5.2° |
| N | C1 | C | H20 | 58.5° | 114.8° |
| N | C1 | C | H21 | 61.5° | 125.2° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| O | C1 | C | H19 | 0.0° | 174.8° |
| O | C1 | C | H20 | 120.0° | 65.2° |
| O | C1 | C | H21 | 120.0° | 54.9° |
| H6 | C10 | C11 | H12 | 0.6° | 0.1° |
| H7 | C13 | C12 | H11 | 0.3° | 0.0° |
| H8 | C15 | C16 | H17 | 55.6° | 54.1° |
| H8 | C15 | C16 | H18 | 64.1° | 66.5° |
| H9 | C15 | C16 | H17 | 175.4° | 174.1° |
| H9 | C15 | C16 | H18 | 55.7° | 53.5° |
| H11 | C12 | C11 | H12 | 0.1° | 0.1° |
| H13 | C3 | C2 | H15 | 56.3° | 53.5° |
| H13 | C3 | C2 | H16 | 176.0° | 174.2° |
| H14 | C3 | C2 | H15 | 63.5° | 66.6° |
| H14 | C3 | C2 | H16 | 56.2° | 54.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
