ZBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O3 | C4 | doub | 1.21Å | 1.21Å | |
| O5 | C11 | doub | 1.21Å | 1.21Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O4 | C11 | sing | 1.34Å | 1.23Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N3 | C10 | sing | 1.47Å | 1.44Å | |
| N3 | C9 | sing | 1.35Å | 1.32Å | |
| O2 | C8 | doub | 1.21Å | 1.14Å | |
| C8 | O1 | sing | 1.34Å | 1.20Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | O6 | doub | 1.21Å | 1.22Å | |
| C17 | C14 | sing | 1.40Å | 1.30Å | Aromatic |
| C19 | C12 | doub | 1.39Å | 1.28Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.43Å | 1.35Å | |
| C14 | C13 | doub | 1.39Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N | sing | 1.40Å | 1.34Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C | O7 | doub | 1.21Å | 1.17Å | |
| C15 | C16 | trip | 1.17Å | 1.13Å | |
| N | O | sing | 1.42Å | 1.36Å | |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.05Å | 1.06Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N2 | H23 | sing | 1.01Å | 1.00Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C6 | 112.8° | 109.5° |
| N2 | C7 | C8 | 102.3° | 109.5° |
| N2 | C7 | H21 | 110.1° | 109.5° |
| C7 | N2 | H22 | 109.5° | 111.0° |
| C7 | N2 | H23 | 109.5° | 111.0° |
| C7 | C6 | C5 | 115.9° | 109.4° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C7 | C6 | H19 | 107.9° | 109.4° |
| C7 | C6 | H20 | 107.9° | 109.5° |
| C6 | C7 | H21 | 109.1° | 109.5° |
| C6 | C5 | C4 | 117.7° | 109.5° |
| C6 | C5 | H17 | 107.4° | 109.5° |
| C6 | C5 | H18 | 107.4° | 109.5° |
| C5 | C6 | H19 | 107.8° | 109.5° |
| C5 | C6 | H20 | 107.9° | 109.5° |
| O3 | C4 | C5 | 122.3° | 120.0° |
| O3 | C4 | N1 | 121.9° | 119.9° |
| O5 | C11 | O4 | 123.8° | 120.0° |
| O5 | C11 | C10 | 126.5° | 120.0° |
| C7 | C8 | O2 | 124.8° | 120.0° |
| C7 | C8 | O1 | 111.1° | 120.0° |
| C8 | C7 | H21 | 109.2° | 109.4° |
| O4 | C11 | C10 | 109.7° | 120.0° |
| C11 | O4 | H15 | 109.5° | 117.0° |
| C11 | C10 | N3 | 113.6° | 109.5° |
| C11 | C10 | H13 | 108.4° | 109.4° |
| C11 | C10 | H14 | 108.5° | 109.5° |
| C5 | C4 | N1 | 115.8° | 120.1° |
| C4 | C5 | H17 | 107.4° | 109.5° |
| C4 | C5 | H18 | 107.4° | 109.5° |
| C4 | N1 | C3 | 121.2° | 120.1° |
| C4 | N1 | H16 | 119.4° | 119.9° |
| C10 | N3 | C9 | 121.6° | 120.0° |
| C10 | N3 | H12 | 119.2° | 120.1° |
| N3 | C10 | H13 | 108.4° | 109.5° |
| N3 | C10 | H14 | 108.4° | 109.5° |
| N3 | C9 | C3 | 115.3° | 120.0° |
| N3 | C9 | O6 | 123.1° | 120.0° |
| C9 | N3 | H12 | 119.3° | 120.0° |
| O2 | C8 | O1 | 124.1° | 120.0° |
| C8 | O1 | H25 | 109.5° | 117.0° |
| N1 | C3 | C9 | 112.4° | 109.5° |
| N1 | C3 | C2 | 112.2° | 109.5° |
| N1 | C3 | H11 | 107.8° | 109.4° |
| C3 | N1 | H16 | 119.4° | 120.0° |
| C9 | C3 | C2 | 110.3° | 109.5° |
| C3 | C9 | O6 | 121.6° | 120.0° |
| C9 | C3 | H11 | 106.8° | 109.5° |
| C3 | C2 | C1 | 114.0° | 109.5° |
| C3 | C2 | H9 | 108.3° | 109.4° |
| C3 | C2 | H10 | 108.3° | 109.4° |
| C2 | C3 | H11 | 107.0° | 109.5° |
| C17 | C18 | C19 | 123.4° | 120.2° |
| C18 | C17 | C14 | 119.7° | 120.0° |
| C17 | C18 | H2 | 118.3° | 119.9° |
| C18 | C17 | H3 | 120.1° | 120.0° |
| C18 | C19 | C12 | 117.2° | 120.2° |
| C18 | C19 | H1 | 121.4° | 119.9° |
| C19 | C18 | H2 | 118.3° | 119.9° |
| C17 | C14 | C15 | 123.0° | 120.0° |
| C17 | C14 | C13 | 117.1° | 119.8° |
| C14 | C17 | H3 | 120.2° | 120.0° |
| C19 | C12 | C13 | 119.8° | 120.1° |
| C19 | C12 | N | 122.0° | 120.0° |
| C12 | C19 | H1 | 121.4° | 120.0° |
| C2 | C1 | C | 110.0° | 109.5° |
| C2 | C1 | H7 | 109.3° | 109.5° |
| C2 | C1 | H8 | 109.3° | 109.5° |
| C1 | C2 | H9 | 108.3° | 109.5° |
| C1 | C2 | H10 | 108.3° | 109.5° |
| C1 | C | N | 124.6° | 120.0° |
| C1 | C | O7 | 116.5° | 120.0° |
| C | C1 | H7 | 109.3° | 109.5° |
| C | C1 | H8 | 109.3° | 109.5° |
| C15 | C14 | C13 | 119.9° | 120.2° |
| C14 | C15 | C16 | 173.8° | 179.9° |
| C14 | C13 | C12 | 122.6° | 119.8° |
| C14 | C13 | H5 | 118.7° | 120.1° |
| C13 | C12 | N | 118.1° | 119.9° |
| C12 | C13 | H5 | 118.7° | 120.1° |
| C12 | N | C | 125.4° | 120.0° |
| C12 | N | O | 113.5° | 120.0° |
| N | C | O7 | 118.9° | 120.0° |
| C | N | O | 121.0° | 120.0° |
| C15 | C16 | H4 | 180.0° | 179.9° |
| N | O | H6 | 109.5° | 114.0° |
| H7 | C1 | H8 | 109.4° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C5 | H18 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.4° | 109.5° |
| H22 | N2 | H23 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C6 | C8 | 115.5° | 120.0° |
| N2 | C7 | C6 | H21 | 122.7° | 120.0° |
| N2 | C7 | C6 | C5 | 167.8° | 65.0° |
| N2 | C7 | C8 | H21 | 116.7° | 120.0° |
| N2 | C7 | C8 | O2 | 23.8° | 20.0° |
| N2 | C7 | C8 | O1 | 155.8° | 160.0° |
| N2 | C7 | C6 | H19 | 46.9° | 175.0° |
| N2 | C7 | C6 | H20 | 71.2° | 55.0° |
| C7 | N2 | H22 | H23 | 120.0° | 123.9° |
| C7 | C6 | C5 | H19 | 120.9° | 120.0° |
| C7 | C6 | C5 | H20 | 121.0° | 120.0° |
| C6 | C7 | C8 | H21 | 121.7° | 120.0° |
| C7 | C6 | C5 | C4 | 66.0° | 180.0° |
| C6 | C7 | C8 | O2 | 97.8° | 100.0° |
| C6 | C7 | C8 | O1 | 82.6° | 80.0° |
| C7 | C6 | C5 | H17 | 172.8° | 60.0° |
| C7 | C6 | C5 | H18 | 55.2° | 60.0° |
| C7 | C6 | H19 | H20 | 117.1° | 120.0° |
| C6 | C7 | N2 | H22 | 180.0° | 60.0° |
| C6 | C7 | N2 | H23 | 60.0° | 63.9° |
| C6 | C5 | C4 | O3 | 17.6° | 0.0° |
| C5 | C6 | C7 | C8 | 76.6° | 175.0° |
| C6 | C5 | C4 | H17 | 121.2° | 120.0° |
| C6 | C5 | C4 | H18 | 121.2° | 120.0° |
| C6 | C5 | C4 | N1 | 164.2° | 180.0° |
| C6 | C5 | H17 | H18 | 116.3° | 120.0° |
| C5 | C6 | H19 | H20 | 117.1° | 120.0° |
| C5 | C6 | C7 | H21 | 45.1° | 55.1° |
| O3 | C4 | C5 | N1 | 178.1° | 180.0° |
| O3 | C4 | N1 | C3 | 4.1° | 0.0° |
| O3 | C4 | N1 | H16 | 175.9° | 180.0° |
| O3 | C4 | C5 | H17 | 103.6° | 120.0° |
| O3 | C4 | C5 | H18 | 138.8° | 120.0° |
| O5 | C11 | O4 | C10 | 179.2° | 179.9° |
| O5 | C11 | C10 | N3 | 114.7° | 0.1° |
| O5 | C11 | C10 | H13 | 5.9° | 120.0° |
| O5 | C11 | C10 | H14 | 124.7° | 120.0° |
| O5 | C11 | O4 | H15 | 0.0° | 0.1° |
| C7 | C8 | O2 | O1 | 179.6° | 180.0° |
| C8 | C7 | C6 | H19 | 162.4° | 55.0° |
| C8 | C7 | C6 | H20 | 44.3° | 65.0° |
| C8 | C7 | N2 | H22 | 58.2° | 60.0° |
| C8 | C7 | N2 | H23 | 61.8° | 176.0° |
| C7 | C8 | O1 | H25 | 179.6° | 180.0° |
| O4 | C11 | C10 | N3 | 66.2° | 180.0° |
| O4 | C11 | C10 | H13 | 173.2° | 60.1° |
| O4 | C11 | C10 | H14 | 54.5° | 60.0° |
| C11 | C10 | N3 | H13 | 120.6° | 119.9° |
| C11 | C10 | N3 | H14 | 120.6° | 120.0° |
| C11 | C10 | N3 | C9 | 166.3° | 180.0° |
| C11 | C10 | N3 | H12 | 13.7° | 0.1° |
| C11 | C10 | H13 | H14 | 118.1° | 120.0° |
| C10 | C11 | O4 | H15 | 179.2° | 180.0° |
| C5 | C4 | N1 | C3 | 174.1° | 180.0° |
| C5 | C4 | N1 | H16 | 5.9° | 0.0° |
| C4 | C5 | H17 | H18 | 116.3° | 120.0° |
| C4 | C5 | C6 | H19 | 54.9° | 60.1° |
| C4 | C5 | C6 | H20 | 173.0° | 60.0° |
| C4 | N1 | C3 | H16 | 180.0° | 180.0° |
| C4 | N1 | C3 | C9 | 63.7° | 85.0° |
| C4 | N1 | C3 | C2 | 171.3° | 155.0° |
| C4 | N1 | C3 | H11 | 53.8° | 35.0° |
| N1 | C4 | C5 | H17 | 74.6° | 60.0° |
| N1 | C4 | C5 | H18 | 43.0° | 60.0° |
| C10 | N3 | C9 | H12 | 180.0° | 179.9° |
| C10 | N3 | C9 | C3 | 145.6° | 180.0° |
| C10 | N3 | C9 | O6 | 33.9° | 0.0° |
| N3 | C10 | H13 | H14 | 118.1° | 120.0° |
| N3 | C9 | C3 | N1 | 143.1° | 180.0° |
| N3 | C9 | C3 | O6 | 179.5° | 180.0° |
| N3 | C9 | C3 | C2 | 90.8° | 60.0° |
| N3 | C9 | C3 | H11 | 25.1° | 60.0° |
| C9 | N3 | C10 | H13 | 45.7° | 60.0° |
| C9 | N3 | C10 | H14 | 73.1° | 60.0° |
| O2 | C8 | C7 | H21 | 140.4° | 140.0° |
| O2 | C8 | O1 | H25 | 0.0° | 0.0° |
| O1 | C8 | C7 | H21 | 39.2° | 40.0° |
| N1 | C3 | C9 | C2 | 126.0° | 120.0° |
| N1 | C3 | C9 | H11 | 118.1° | 119.9° |
| N1 | C3 | C2 | H11 | 118.1° | 120.0° |
| N1 | C3 | C9 | O6 | 37.4° | 0.0° |
| N1 | C3 | C2 | C1 | 74.1° | 65.0° |
| N1 | C3 | C2 | H9 | 46.5° | 175.0° |
| N1 | C3 | C2 | H10 | 165.2° | 55.0° |
| C9 | C3 | C2 | H11 | 115.8° | 120.0° |
| C9 | C3 | C2 | C1 | 159.7° | 175.0° |
| C9 | C3 | C2 | H9 | 79.6° | 54.9° |
| C9 | C3 | C2 | H10 | 39.0° | 65.0° |
| C3 | C9 | N3 | H12 | 34.4° | 0.0° |
| C9 | C3 | N1 | H16 | 116.3° | 95.0° |
| C2 | C3 | C9 | O6 | 88.7° | 120.0° |
| C3 | C2 | C1 | H9 | 120.7° | 120.0° |
| C3 | C2 | C1 | H10 | 120.7° | 120.0° |
| C3 | C2 | C1 | C | 136.4° | 180.0° |
| C3 | C2 | C1 | H7 | 103.5° | 59.9° |
| C3 | C2 | C1 | H8 | 16.3° | 60.0° |
| C3 | C2 | H9 | H10 | 117.9° | 119.9° |
| C2 | C3 | N1 | H16 | 8.7° | 25.0° |
| C17 | C18 | C19 | H2 | 180.0° | 179.9° |
| C18 | C17 | C14 | H3 | 180.0° | 180.0° |
| C17 | C18 | C19 | C12 | 0.6° | 0.0° |
| C18 | C17 | C14 | C15 | 177.0° | 179.9° |
| C18 | C17 | C14 | C13 | 1.9° | 0.1° |
| C17 | C18 | C19 | H1 | 179.4° | 180.0° |
| C19 | C18 | C17 | C14 | 1.6° | 0.1° |
| C18 | C19 | C12 | H1 | 180.0° | 180.0° |
| C18 | C19 | C12 | C13 | 2.3° | 0.0° |
| C18 | C19 | C12 | N | 175.1° | 179.7° |
| C19 | C18 | C17 | H3 | 178.4° | 180.0° |
| O6 | C9 | C3 | H11 | 155.4° | 120.0° |
| O6 | C9 | N3 | H12 | 146.1° | 180.0° |
| C17 | C14 | C15 | C13 | 178.9° | 180.0° |
| C17 | C14 | C13 | C12 | 0.2° | 0.0° |
| C17 | C14 | C15 | C16 | 178.7° | 175.4° |
| C14 | C17 | C18 | H2 | 178.4° | 180.0° |
| C17 | C14 | C13 | H5 | 179.8° | 179.7° |
| C19 | C12 | C13 | C14 | 2.0° | 0.0° |
| C19 | C12 | C13 | N | 177.5° | 179.7° |
| C19 | C12 | N | C | 54.7° | 123.0° |
| C19 | C12 | N | O | 130.7° | 56.9° |
| C12 | C19 | C18 | H2 | 179.4° | 179.9° |
| C19 | C12 | C13 | H5 | 178.0° | 179.7° |
| C2 | C1 | C | H7 | 120.1° | 120.0° |
| C2 | C1 | C | H8 | 120.1° | 120.0° |
| C2 | C1 | C | N | 137.6° | 180.0° |
| C2 | C1 | C | O7 | 40.3° | 0.3° |
| C2 | C1 | H7 | H8 | 119.7° | 120.0° |
| C1 | C2 | H9 | H10 | 117.9° | 120.0° |
| C1 | C2 | C3 | H11 | 43.9° | 55.0° |
| C1 | C | N | C12 | 18.7° | 175.3° |
| C1 | C | N | O7 | 177.8° | 179.7° |
| C1 | C | N | O | 155.6° | 4.7° |
| C | C1 | H7 | H8 | 119.7° | 120.0° |
| C | C1 | C2 | H9 | 15.7° | 60.0° |
| C | C1 | C2 | H10 | 102.9° | 60.0° |
| C15 | C14 | C13 | C12 | 178.7° | 180.0° |
| C15 | C14 | C17 | H3 | 3.0° | 0.0° |
| C14 | C15 | C16 | H4 | 109.9° | 141.3° |
| C15 | C14 | C13 | H5 | 1.3° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 179.7° |
| C14 | C13 | C12 | N | 175.5° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 4.6° |
| C13 | C14 | C17 | H3 | 178.1° | 180.0° |
| C13 | C12 | N | C | 122.8° | 56.7° |
| C13 | C12 | N | O | 51.9° | 123.3° |
| C13 | C12 | C19 | H1 | 177.7° | 180.0° |
| C12 | N | C | O | 174.3° | 180.0° |
| C12 | N | C | O7 | 163.5° | 5.0° |
| N | C12 | C19 | H1 | 4.9° | 0.3° |
| N | C12 | C13 | H5 | 4.5° | 0.0° |
| C12 | N | O | H6 | 174.8° | 0.0° |
| C | N | O | H6 | 10.3° | 179.9° |
| N | C | C1 | H7 | 17.5° | 60.0° |
| N | C | C1 | H8 | 102.3° | 60.0° |
| O7 | C | N | O | 22.2° | 175.0° |
| O7 | C | C1 | H7 | 160.4° | 120.3° |
| O7 | C | C1 | H8 | 79.8° | 119.7° |
| H1 | C19 | C18 | H2 | 0.6° | 0.1° |
| H2 | C18 | C17 | H3 | 1.6° | 0.1° |
| H7 | C1 | C2 | H9 | 135.8° | 180.0° |
| H7 | C1 | C2 | H10 | 17.2° | 60.0° |
| H8 | C1 | C2 | H9 | 104.4° | 60.0° |
| H8 | C1 | C2 | H10 | 137.0° | 180.0° |
| H9 | C2 | C3 | H11 | 164.6° | 65.1° |
| H10 | C2 | C3 | H11 | 76.8° | 175.0° |
| H11 | C3 | N1 | H16 | 126.3° | 145.0° |
| H12 | N3 | C10 | H13 | 134.3° | 120.0° |
| H12 | N3 | C10 | H14 | 106.9° | 120.0° |
| H17 | C5 | C6 | H19 | 66.2° | 179.9° |
| H17 | C5 | C6 | H20 | 51.9° | 60.0° |
| H18 | C5 | C6 | H19 | 176.1° | 59.9° |
| H18 | C5 | C6 | H20 | 65.8° | 180.0° |
| H19 | C6 | C7 | H21 | 75.8° | 65.0° |
| H20 | C6 | C7 | H21 | 166.1° | 175.0° |
| H21 | C7 | N2 | H22 | 57.9° | 180.0° |
| H21 | C7 | N2 | H23 | 177.8° | 56.1° |
