YNZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | S2 | sing | 1.71Å | 1.71Å | Aromatic |
| C13 | N5 | doub | 1.29Å | 1.29Å | Aromatic |
| S2 | C12 | sing | 1.76Å | 1.76Å | Aromatic |
| N5 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.76Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| O2 | C6 | doub | 1.22Å | 1.21Å | |
| C7 | N4 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | N3 | sing | 1.39Å | 1.41Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C6 | N3 | sing | 1.35Å | 1.36Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | C1 | sing | 1.55Å | 1.55Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C15 | 108.5° | 109.5° |
| C16 | C14 | C17 | 109.1° | 109.4° |
| C16 | C14 | C13 | 109.5° | 109.5° |
| C14 | C16 | H4 | 109.5° | 109.5° |
| C14 | C16 | H5 | 109.5° | 109.5° |
| C14 | C16 | H6 | 109.5° | 109.4° |
| C15 | C14 | C17 | 110.4° | 109.4° |
| C15 | C14 | C13 | 110.0° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.4° |
| C14 | C15 | H8 | 109.5° | 109.4° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C17 | C14 | C13 | 109.3° | 109.5° |
| C14 | C17 | H1 | 109.5° | 109.5° |
| C14 | C17 | H2 | 109.4° | 109.5° |
| C14 | C17 | H3 | 109.5° | 109.5° |
| C14 | C13 | S2 | 123.7° | 124.7° |
| C14 | C13 | N5 | 125.6° | 124.7° |
| S2 | C13 | N5 | 110.6° | 110.5° |
| C13 | S2 | C12 | 90.0° | 90.4° |
| C13 | N5 | C11 | 117.7° | 117.1° |
| S2 | C12 | C11 | 109.2° | 107.9° |
| S2 | C12 | H10 | 125.4° | 126.0° |
| N5 | C11 | C12 | 112.5° | 114.1° |
| N5 | C11 | C8 | 122.0° | 123.0° |
| C12 | C11 | C8 | 125.5° | 123.0° |
| C11 | C12 | H10 | 125.4° | 126.1° |
| C11 | C8 | S1 | 122.9° | 125.9° |
| C11 | C8 | C9 | 130.6° | 126.0° |
| S1 | C8 | C9 | 106.5° | 108.1° |
| C8 | S1 | C7 | 92.1° | 89.9° |
| C8 | C9 | C10 | 125.1° | 122.2° |
| C8 | C9 | N4 | 115.4° | 115.6° |
| S1 | C7 | N4 | 107.1° | 109.3° |
| S1 | C7 | N3 | 127.7° | 125.4° |
| C10 | C9 | N4 | 119.5° | 122.2° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | N4 | C7 | 118.9° | 117.1° |
| O2 | C6 | N3 | 120.6° | 120.0° |
| O2 | C6 | N1 | 118.5° | 120.0° |
| N4 | C7 | N3 | 125.2° | 125.3° |
| C7 | N3 | C6 | 124.8° | 120.0° |
| C7 | N3 | H23 | 117.6° | 120.0° |
| O1 | C5 | N2 | 119.3° | 120.0° |
| O1 | C5 | C4 | 121.1° | 120.0° |
| N3 | C6 | N1 | 120.9° | 120.0° |
| C6 | N3 | H23 | 117.6° | 119.9° |
| C6 | N1 | C4 | 126.9° | 125.7° |
| C6 | N1 | C3 | 124.7° | 125.6° |
| N2 | C5 | C4 | 119.7° | 120.0° |
| C5 | N2 | H21 | 120.0° | 120.0° |
| C5 | N2 | H22 | 120.0° | 120.0° |
| C5 | C4 | N1 | 111.7° | 110.4° |
| C5 | C4 | C1 | 110.3° | 110.4° |
| C5 | C4 | H20 | 109.4° | 110.4° |
| N1 | C4 | C1 | 106.5° | 104.8° |
| C4 | N1 | C3 | 108.4° | 108.7° |
| N1 | C4 | H20 | 109.9° | 110.4° |
| C4 | C1 | C2 | 103.1° | 101.6° |
| C4 | C1 | H11 | 111.1° | 111.0° |
| C4 | C1 | H12 | 111.0° | 111.0° |
| C1 | C4 | H20 | 109.0° | 110.3° |
| N1 | C3 | C2 | 107.1° | 107.3° |
| N1 | C3 | H18 | 110.1° | 109.9° |
| N1 | C3 | H19 | 110.0° | 110.0° |
| C3 | C2 | C1 | 101.5° | 102.9° |
| C3 | C2 | H16 | 111.4° | 110.7° |
| C3 | C2 | H17 | 111.4° | 110.9° |
| C2 | C3 | H18 | 110.0° | 109.9° |
| C2 | C3 | H19 | 110.1° | 109.9° |
| C2 | C1 | H11 | 111.0° | 111.0° |
| C2 | C1 | H12 | 111.1° | 111.0° |
| C1 | C2 | H16 | 111.4° | 110.7° |
| C1 | C2 | H17 | 111.4° | 110.7° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H6 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.6° |
| H11 | C1 | H12 | 109.5° | 110.8° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 110.7° |
| H18 | C3 | H19 | 109.5° | 109.9° |
| H21 | N2 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C15 | C17 | 119.5° | 119.9° |
| C16 | C14 | C15 | C13 | 119.8° | 120.0° |
| C16 | C14 | C17 | C13 | 119.8° | 120.0° |
| C16 | C14 | C13 | S2 | 7.5° | 120.0° |
| C16 | C14 | C13 | N5 | 172.3° | 60.3° |
| C16 | C14 | C17 | H1 | 180.0° | 60.0° |
| C16 | C14 | C17 | H2 | 60.0° | 180.0° |
| C16 | C14 | C17 | H3 | 60.0° | 60.0° |
| C14 | C16 | H4 | H5 | 120.0° | 120.1° |
| C14 | C16 | H4 | H6 | 120.0° | 120.0° |
| C14 | C16 | H5 | H6 | 120.0° | 119.9° |
| C16 | C14 | C15 | H7 | 180.0° | 60.0° |
| C16 | C14 | C15 | H8 | 60.0° | 180.0° |
| C16 | C14 | C15 | H9 | 60.0° | 59.9° |
| C15 | C14 | C17 | C13 | 121.1° | 120.0° |
| C15 | C14 | C13 | S2 | 111.6° | 0.0° |
| C15 | C14 | C13 | N5 | 68.6° | 179.7° |
| C15 | C14 | C17 | H1 | 60.8° | 60.0° |
| C15 | C14 | C17 | H2 | 59.1° | 60.0° |
| C15 | C14 | C17 | H3 | 179.1° | 180.0° |
| C15 | C14 | C16 | H4 | 180.0° | 59.9° |
| C15 | C14 | C16 | H5 | 60.0° | 180.0° |
| C15 | C14 | C16 | H6 | 60.0° | 60.1° |
| C14 | C15 | H7 | H8 | 120.0° | 119.9° |
| C14 | C15 | H7 | H9 | 120.0° | 119.9° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C17 | C14 | C13 | S2 | 127.0° | 120.0° |
| C17 | C14 | C13 | N5 | 52.8° | 59.7° |
| C14 | C17 | H1 | H2 | 120.0° | 120.0° |
| C14 | C17 | H1 | H3 | 120.0° | 120.0° |
| C14 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | C14 | C16 | H4 | 59.6° | 60.0° |
| C17 | C14 | C16 | H5 | 60.3° | 60.1° |
| C17 | C14 | C16 | H6 | 179.7° | 180.0° |
| C17 | C14 | C15 | H7 | 60.5° | 180.0° |
| C17 | C14 | C15 | H8 | 179.5° | 60.0° |
| C17 | C14 | C15 | H9 | 59.5° | 60.1° |
| C14 | C13 | S2 | N5 | 179.8° | 179.7° |
| C14 | C13 | S2 | C12 | 179.9° | 179.7° |
| C14 | C13 | N5 | C11 | 180.0° | 179.7° |
| C13 | C14 | C17 | H1 | 60.3° | 180.0° |
| C13 | C14 | C17 | H2 | 179.8° | 60.0° |
| C13 | C14 | C17 | H3 | 59.8° | 60.0° |
| C13 | C14 | C16 | H4 | 60.0° | 179.9° |
| C13 | C14 | C16 | H5 | 180.0° | 60.0° |
| C13 | C14 | C16 | H6 | 60.0° | 60.0° |
| C13 | C14 | C15 | H7 | 60.3° | 60.0° |
| C13 | C14 | C15 | H8 | 59.7° | 60.0° |
| C13 | C14 | C15 | H9 | 179.7° | 179.9° |
| S2 | C13 | N5 | C11 | 0.1° | 0.0° |
| C13 | S2 | C12 | C11 | 0.0° | 0.0° |
| C13 | S2 | C12 | H10 | 180.0° | 180.0° |
| N5 | C13 | S2 | C12 | 0.1° | 0.0° |
| C13 | N5 | C11 | C12 | 0.1° | 0.0° |
| C13 | N5 | C11 | C8 | 179.6° | 179.9° |
| S2 | C12 | C11 | N5 | 0.0° | 0.0° |
| S2 | C12 | C11 | H10 | 180.0° | 180.0° |
| S2 | C12 | C11 | C8 | 179.7° | 179.9° |
| N5 | C11 | C12 | C8 | 179.7° | 180.0° |
| N5 | C11 | C8 | S1 | 11.2° | 174.1° |
| N5 | C11 | C8 | C9 | 168.0° | 5.6° |
| N5 | C11 | C12 | H10 | 180.0° | 180.0° |
| C12 | C11 | C8 | S1 | 169.1° | 6.0° |
| C12 | C11 | C8 | C9 | 11.7° | 174.4° |
| C11 | C8 | S1 | C9 | 179.4° | 179.7° |
| C11 | C8 | S1 | C7 | 179.7° | 180.0° |
| C11 | C8 | C9 | C10 | 0.5° | 0.0° |
| C11 | C8 | C9 | N4 | 179.6° | 179.8° |
| C8 | C11 | C12 | H10 | 0.3° | 0.0° |
| S1 | C8 | C9 | C10 | 179.9° | 179.7° |
| S1 | C8 | C9 | N4 | 0.3° | 0.5° |
| C8 | S1 | C7 | N4 | 0.2° | 0.0° |
| C8 | S1 | C7 | N3 | 179.6° | 179.7° |
| C9 | C8 | S1 | C7 | 0.3° | 0.3° |
| C8 | C9 | C10 | N4 | 179.8° | 179.7° |
| C8 | C9 | N4 | C7 | 0.2° | 0.5° |
| C8 | C9 | C10 | H13 | 179.8° | 84.5° |
| C8 | C9 | C10 | H14 | 59.8° | 155.5° |
| C8 | C9 | C10 | H15 | 60.2° | 35.5° |
| S1 | C7 | N4 | C9 | 0.1° | 0.3° |
| S1 | C7 | N4 | N3 | 179.4° | 179.7° |
| S1 | C7 | N3 | C6 | 20.4° | 179.8° |
| S1 | C7 | N3 | H23 | 159.6° | 0.3° |
| C10 | C9 | N4 | C7 | 180.0° | 179.7° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C9 | N4 | C7 | N3 | 179.5° | 180.0° |
| N4 | C9 | C10 | H13 | 0.0° | 95.8° |
| N4 | C9 | C10 | H14 | 120.0° | 24.2° |
| N4 | C9 | C10 | H15 | 120.0° | 144.2° |
| O2 | C6 | N3 | C7 | 0.6° | 0.1° |
| O2 | C6 | N3 | N1 | 180.0° | 179.9° |
| O2 | C6 | N1 | C4 | 0.3° | 0.0° |
| O2 | C6 | N1 | C3 | 179.9° | 180.0° |
| O2 | C6 | N3 | H23 | 179.4° | 180.0° |
| N4 | C7 | N3 | C6 | 158.9° | 0.1° |
| N4 | C7 | N3 | H23 | 21.1° | 180.0° |
| C7 | N3 | C6 | H23 | 180.0° | 179.9° |
| C7 | N3 | C6 | N1 | 179.4° | 180.0° |
| O1 | C5 | N2 | C4 | 179.2° | 179.9° |
| O1 | C5 | C4 | N1 | 132.6° | 18.6° |
| O1 | C5 | C4 | C1 | 109.1° | 96.8° |
| O1 | C5 | C4 | H20 | 10.7° | 140.9° |
| O1 | C5 | N2 | H21 | 0.0° | 180.0° |
| O1 | C5 | N2 | H22 | 180.0° | 0.0° |
| N3 | C6 | N1 | C4 | 179.7° | 180.0° |
| N3 | C6 | N1 | C3 | 0.1° | 0.0° |
| C6 | N1 | C4 | C5 | 48.4° | 37.0° |
| C6 | N1 | C4 | C3 | 179.6° | 180.0° |
| C6 | N1 | C4 | C1 | 168.9° | 155.9° |
| C6 | N1 | C3 | C2 | 167.5° | 179.0° |
| C6 | N1 | C3 | H18 | 47.9° | 59.5° |
| C6 | N1 | C3 | H19 | 72.8° | 61.6° |
| C6 | N1 | C4 | H20 | 73.2° | 85.3° |
| N1 | C6 | N3 | H23 | 0.6° | 0.1° |
| N2 | C5 | C4 | N1 | 46.5° | 161.5° |
| N2 | C5 | C4 | C1 | 71.7° | 83.1° |
| N2 | C5 | C4 | H20 | 168.4° | 39.2° |
| C5 | N2 | H21 | H22 | 180.0° | 179.9° |
| C5 | C4 | N1 | C1 | 120.5° | 118.9° |
| C5 | C4 | N1 | H20 | 121.6° | 122.3° |
| C5 | C4 | C1 | H20 | 120.1° | 122.3° |
| C5 | C4 | N1 | C3 | 131.2° | 143.0° |
| C5 | C4 | C1 | C2 | 151.0° | 155.9° |
| C5 | C4 | C1 | H11 | 32.1° | 86.0° |
| C5 | C4 | C1 | H12 | 90.0° | 37.7° |
| C4 | C5 | N2 | H21 | 179.2° | 0.1° |
| C4 | C5 | N2 | H22 | 0.8° | 180.0° |
| N1 | C4 | C1 | H20 | 118.5° | 118.8° |
| C4 | N1 | C3 | C2 | 12.8° | 1.0° |
| N1 | C4 | C1 | C2 | 29.7° | 37.0° |
| N1 | C4 | C1 | H11 | 89.3° | 155.1° |
| N1 | C4 | C1 | H12 | 148.6° | 81.1° |
| C4 | N1 | C3 | H18 | 132.5° | 120.5° |
| C4 | N1 | C3 | H19 | 106.8° | 118.4° |
| C1 | C4 | N1 | C3 | 10.7° | 24.1° |
| C4 | C1 | C2 | C3 | 36.0° | 35.5° |
| C4 | C1 | C2 | H11 | 119.0° | 118.1° |
| C4 | C1 | C2 | H12 | 119.0° | 118.2° |
| C4 | C1 | H11 | H12 | 123.0° | 123.9° |
| C4 | C1 | C2 | H16 | 82.7° | 153.8° |
| C4 | C1 | C2 | H17 | 154.7° | 83.0° |
| N1 | C3 | C2 | H18 | 119.6° | 119.4° |
| N1 | C3 | C2 | H19 | 119.6° | 119.6° |
| N1 | C3 | C2 | C1 | 30.6° | 22.2° |
| N1 | C3 | C2 | H16 | 88.1° | 140.5° |
| N1 | C3 | C2 | H17 | 149.3° | 96.2° |
| N1 | C3 | H18 | H19 | 121.1° | 121.2° |
| C3 | N1 | C4 | H20 | 107.2° | 94.7° |
| C3 | C2 | C1 | H16 | 118.7° | 118.3° |
| C3 | C2 | C1 | H17 | 118.7° | 118.5° |
| C3 | C2 | C1 | H11 | 83.0° | 153.6° |
| C3 | C2 | C1 | H12 | 154.9° | 82.6° |
| C3 | C2 | H16 | H17 | 123.7° | 123.3° |
| C2 | C3 | H18 | H19 | 121.1° | 121.0° |
| C2 | C1 | H11 | H12 | 123.0° | 123.9° |
| C1 | C2 | H16 | H17 | 123.7° | 123.2° |
| C1 | C2 | C3 | H18 | 150.3° | 97.2° |
| C1 | C2 | C3 | H19 | 89.0° | 141.8° |
| C2 | C1 | C4 | H20 | 88.8° | 81.8° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C16 | H5 | H6 | 119.9° | 120.0° |
| H7 | C15 | H8 | H9 | 119.9° | 120.0° |
| H11 | C1 | C2 | H16 | 158.3° | 88.1° |
| H11 | C1 | C2 | H17 | 35.7° | 35.1° |
| H11 | C1 | C4 | H20 | 152.2° | 36.3° |
| H12 | C1 | C2 | H16 | 36.2° | 35.7° |
| H12 | C1 | C2 | H17 | 86.4° | 158.8° |
| H12 | C1 | C4 | H20 | 30.2° | 160.0° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| H16 | C2 | C3 | H18 | 31.6° | 21.2° |
| H16 | C2 | C3 | H19 | 152.3° | 99.9° |
| H17 | C2 | C3 | H18 | 91.0° | 144.4° |
| H17 | C2 | C3 | H19 | 29.7° | 23.3° |
