5BZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C32 | trip | 1.17Å | 1.16Å | |
| C32 | C31 | sing | 1.47Å | 1.47Å | |
| C31 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | O8 | doub | 1.21Å | 1.20Å | |
| C7 | N9 | sing | 1.35Å | 1.31Å | |
| C17 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| N9 | C10 | sing | 1.46Å | 1.44Å | |
| C12 | C11 | sing | 1.51Å | 1.36Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | C18 | sing | 1.51Å | 1.50Å | |
| O19 | C18 | doub | 1.21Å | 1.20Å | |
| C18 | N20 | sing | 1.35Å | 1.32Å | |
| C25 | C23 | sing | 1.53Å | 1.49Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | B8 | sing | 1.57Å | 1.54Å | |
| O28 | B8 | sing | 1.42Å | 1.39Å | |
| B8 | O27 | sing | 1.42Å | 1.38Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| O27 | H11 | sing | 0.97Å | 0.95Å | |
| O28 | H12 | sing | 0.97Å | 0.95Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N20 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| N9 | H22 | sing | 0.97Å | 1.00Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | C32 | C31 | 179.5° | 179.9° |
| C32 | C33 | H29 | 180.0° | 179.9° |
| C32 | C31 | C3 | 109.9° | 109.5° |
| C32 | C31 | H27 | 109.3° | 109.5° |
| C32 | C31 | H28 | 109.4° | 109.5° |
| C31 | C3 | C2 | 111.5° | 109.5° |
| C31 | C3 | H25 | 108.9° | 109.5° |
| C31 | C3 | H26 | 109.0° | 109.5° |
| C3 | C31 | H27 | 109.4° | 109.5° |
| C3 | C31 | H28 | 109.4° | 109.5° |
| C3 | C2 | C7 | 108.3° | 109.4° |
| C3 | C2 | H23 | 109.8° | 109.5° |
| C3 | C2 | H24 | 109.7° | 109.5° |
| C2 | C3 | H25 | 109.0° | 109.5° |
| C2 | C3 | H26 | 109.0° | 109.4° |
| C2 | C7 | O8 | 120.4° | 120.0° |
| C2 | C7 | N9 | 116.5° | 120.0° |
| C7 | C2 | H23 | 109.7° | 109.5° |
| C7 | C2 | H24 | 109.7° | 109.5° |
| C17 | C16 | C15 | 118.8° | 120.0° |
| C16 | C17 | C12 | 120.9° | 120.1° |
| C16 | C17 | H4 | 119.5° | 119.9° |
| C17 | C16 | H21 | 120.6° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| C15 | C16 | H21 | 120.6° | 120.0° |
| O8 | C7 | N9 | 123.1° | 120.0° |
| C7 | N9 | C10 | 121.4° | 120.0° |
| C7 | N9 | H22 | 119.3° | 119.9° |
| C17 | C12 | C11 | 120.1° | 120.0° |
| C17 | C12 | C13 | 119.7° | 120.0° |
| C12 | C17 | H4 | 119.5° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C14 | C15 | H3 | 119.8° | 120.0° |
| C15 | C14 | H20 | 119.8° | 120.0° |
| N9 | C10 | C11 | 106.7° | 109.5° |
| N9 | C10 | C18 | 110.8° | 109.5° |
| N9 | C10 | H1 | 111.0° | 109.5° |
| C10 | N9 | H22 | 119.3° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | C10 | 108.4° | 109.5° |
| C12 | C11 | H18 | 109.7° | 109.4° |
| C12 | C11 | H19 | 109.8° | 109.5° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H2 | 120.2° | 120.0° |
| C14 | C13 | H2 | 120.2° | 120.0° |
| C13 | C14 | H20 | 119.8° | 120.0° |
| C11 | C10 | C18 | 107.8° | 109.5° |
| C11 | C10 | H1 | 110.3° | 109.5° |
| C10 | C11 | H18 | 109.7° | 109.5° |
| C10 | C11 | H19 | 109.7° | 109.5° |
| C10 | C18 | O19 | 120.4° | 120.0° |
| C10 | C18 | N20 | 116.3° | 120.0° |
| C18 | C10 | H1 | 110.2° | 109.5° |
| O19 | C18 | N20 | 123.3° | 120.0° |
| C18 | N20 | C21 | 123.6° | 120.0° |
| C18 | N20 | H17 | 118.2° | 120.0° |
| C25 | C23 | C24 | 108.5° | 109.5° |
| C25 | C23 | C22 | 108.6° | 109.5° |
| C25 | C23 | H13 | 110.7° | 109.5° |
| C23 | C25 | H14 | 109.5° | 109.4° |
| C23 | C25 | H15 | 109.5° | 109.5° |
| C23 | C25 | H16 | 109.5° | 109.5° |
| N20 | C21 | C22 | 108.7° | 109.5° |
| N20 | C21 | B8 | 112.8° | 109.5° |
| N20 | C21 | H5 | 110.1° | 109.4° |
| C21 | N20 | H17 | 118.2° | 120.0° |
| C24 | C23 | C22 | 107.9° | 109.4° |
| C23 | C24 | H8 | 109.5° | 109.4° |
| C23 | C24 | H9 | 109.5° | 109.5° |
| C23 | C24 | H10 | 109.5° | 109.5° |
| C24 | C23 | H13 | 110.5° | 109.5° |
| C23 | C22 | C21 | 110.9° | 109.5° |
| C23 | C22 | H6 | 109.1° | 109.5° |
| C23 | C22 | H7 | 109.1° | 109.4° |
| C22 | C23 | H13 | 110.6° | 109.5° |
| C22 | C21 | B8 | 106.8° | 109.5° |
| C22 | C21 | H5 | 109.4° | 109.4° |
| C21 | C22 | H6 | 109.1° | 109.5° |
| C21 | C22 | H7 | 109.1° | 109.5° |
| C21 | B8 | O28 | 112.3° | 120.0° |
| C21 | B8 | O27 | 109.7° | 120.0° |
| B8 | C21 | H5 | 109.0° | 109.5° |
| O28 | B8 | O27 | 106.6° | 120.0° |
| B8 | O28 | H12 | 109.5° | 114.0° |
| B8 | O27 | H11 | 109.5° | 114.0° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.4° | 109.5° |
| H8 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H23 | C2 | H24 | 109.5° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.5° |
| H27 | C31 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C33 | C32 | C31 | C3 | 149.0° | 15.4° |
| C33 | C32 | C31 | H27 | 91.0° | 135.4° |
| C33 | C32 | C31 | H28 | 28.9° | 104.6° |
| C32 | C31 | C3 | H27 | 120.1° | 120.0° |
| C32 | C31 | C3 | H28 | 120.1° | 120.0° |
| C32 | C31 | C3 | C2 | 179.2° | 180.0° |
| C32 | C31 | C3 | H25 | 58.9° | 60.0° |
| C32 | C31 | C3 | H26 | 60.5° | 60.1° |
| C32 | C31 | H27 | H28 | 119.8° | 120.0° |
| C31 | C32 | C33 | H29 | 140.7° | 175.0° |
| C31 | C3 | C2 | H25 | 120.3° | 120.0° |
| C31 | C3 | C2 | H26 | 120.3° | 119.9° |
| C31 | C3 | C2 | C7 | 140.4° | 180.0° |
| C31 | C3 | C2 | H23 | 20.6° | 60.0° |
| C31 | C3 | C2 | H24 | 99.8° | 60.0° |
| C31 | C3 | H25 | H26 | 119.1° | 120.0° |
| C3 | C31 | H27 | H28 | 119.8° | 120.0° |
| C3 | C2 | C7 | H23 | 119.8° | 120.0° |
| C3 | C2 | C7 | H24 | 119.8° | 120.0° |
| C3 | C2 | C7 | O8 | 106.7° | 0.0° |
| C3 | C2 | C7 | N9 | 72.7° | 179.8° |
| C3 | C2 | H23 | H24 | 120.5° | 120.0° |
| C2 | C3 | H25 | H26 | 119.1° | 120.0° |
| C2 | C3 | C31 | H27 | 60.7° | 59.9° |
| C2 | C3 | C31 | H28 | 59.1° | 60.0° |
| C2 | C7 | O8 | N9 | 179.3° | 179.7° |
| C2 | C7 | N9 | C10 | 179.6° | 179.7° |
| C2 | C7 | N9 | H22 | 0.4° | 0.3° |
| C7 | C2 | H23 | H24 | 120.5° | 120.0° |
| C7 | C2 | C3 | H25 | 99.3° | 60.0° |
| C7 | C2 | C3 | H26 | 20.1° | 60.1° |
| C17 | C16 | C15 | H21 | 180.0° | 179.7° |
| C16 | C17 | C12 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C12 | C11 | 179.7° | 180.0° |
| C16 | C17 | C12 | C13 | 1.0° | 0.0° |
| C17 | C16 | C15 | H3 | 179.8° | 179.7° |
| C15 | C16 | C17 | C12 | 0.7° | 0.3° |
| C16 | C15 | C14 | H3 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C17 | H4 | 179.3° | 179.8° |
| C16 | C15 | C14 | H20 | 179.8° | 180.0° |
| O8 | C7 | N9 | C10 | 1.0° | 0.0° |
| O8 | C7 | N9 | H22 | 179.0° | 180.0° |
| O8 | C7 | C2 | H23 | 13.1° | 120.0° |
| O8 | C7 | C2 | H24 | 133.5° | 120.0° |
| C7 | N9 | C10 | H22 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 119.4° | 85.0° |
| C7 | N9 | C10 | C18 | 123.5° | 155.0° |
| C7 | N9 | C10 | H1 | 0.8° | 35.0° |
| N9 | C7 | C2 | H23 | 167.5° | 59.8° |
| N9 | C7 | C2 | H24 | 47.1° | 60.3° |
| C17 | C12 | C11 | C13 | 179.3° | 179.9° |
| C17 | C12 | C13 | C14 | 0.7° | 0.4° |
| C17 | C12 | C11 | C10 | 99.5° | 90.0° |
| C17 | C12 | C13 | H2 | 179.3° | 180.0° |
| C17 | C12 | C11 | H18 | 140.7° | 30.0° |
| C17 | C12 | C11 | H19 | 20.3° | 150.0° |
| C12 | C17 | C16 | H21 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.4° |
| C15 | C14 | C13 | H20 | 180.0° | 179.9° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H21 | 179.9° | 180.0° |
| N9 | C10 | C11 | C12 | 69.5° | 65.0° |
| N9 | C10 | C11 | C18 | 119.0° | 120.0° |
| N9 | C10 | C11 | H1 | 120.7° | 120.0° |
| N9 | C10 | C18 | H1 | 123.2° | 120.0° |
| N9 | C10 | C18 | O19 | 15.0° | 0.0° |
| N9 | C10 | C18 | N20 | 165.2° | 180.0° |
| N9 | C10 | C11 | H18 | 170.7° | 55.0° |
| N9 | C10 | C11 | H19 | 50.4° | 175.0° |
| C11 | C12 | C13 | C14 | 180.0° | 179.7° |
| C12 | C11 | C10 | H18 | 119.8° | 120.0° |
| C12 | C11 | C10 | H19 | 119.8° | 120.0° |
| C12 | C11 | C10 | C18 | 171.5° | 175.0° |
| C12 | C11 | C10 | H1 | 51.2° | 55.0° |
| C11 | C12 | C13 | H2 | 0.0° | 0.1° |
| C11 | C12 | C17 | H4 | 0.3° | 0.0° |
| C12 | C11 | H18 | H19 | 120.5° | 119.9° |
| C12 | C13 | C14 | H2 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 81.2° | 89.9° |
| C13 | C12 | C17 | H4 | 179.0° | 179.9° |
| C13 | C12 | C11 | H18 | 38.6° | 150.1° |
| C13 | C12 | C11 | H19 | 159.0° | 30.1° |
| C12 | C13 | C14 | H20 | 179.9° | 179.7° |
| C13 | C14 | C15 | H3 | 179.9° | 180.0° |
| C11 | C10 | C18 | H1 | 120.4° | 120.0° |
| C11 | C10 | C18 | O19 | 101.4° | 120.0° |
| C11 | C10 | C18 | N20 | 78.4° | 60.0° |
| C10 | C11 | H18 | H19 | 120.5° | 120.0° |
| C11 | C10 | N9 | H22 | 60.5° | 95.0° |
| C10 | C18 | O19 | N20 | 179.8° | 180.0° |
| C10 | C18 | N20 | C21 | 179.3° | 180.0° |
| C10 | C18 | N20 | H17 | 0.7° | 0.0° |
| C18 | C10 | C11 | H18 | 51.7° | 65.0° |
| C18 | C10 | C11 | H19 | 68.6° | 55.0° |
| C18 | C10 | N9 | H22 | 56.5° | 25.0° |
| O19 | C18 | N20 | C21 | 0.5° | 0.0° |
| O19 | C18 | C10 | H1 | 138.2° | 120.0° |
| O19 | C18 | N20 | H17 | 179.5° | 180.0° |
| C18 | N20 | C21 | H17 | 180.0° | 179.9° |
| C18 | N20 | C21 | C22 | 114.2° | 135.0° |
| C18 | N20 | C21 | B8 | 127.6° | 105.0° |
| N20 | C18 | C10 | H1 | 42.0° | 60.0° |
| C18 | N20 | C21 | H5 | 5.7° | 15.0° |
| C25 | C23 | C24 | C22 | 117.5° | 120.0° |
| C25 | C23 | C24 | H13 | 121.5° | 120.0° |
| C25 | C23 | C22 | H13 | 121.7° | 120.0° |
| C25 | C23 | C22 | C21 | 78.8° | 174.2° |
| C25 | C23 | C22 | H6 | 41.4° | 65.8° |
| C25 | C23 | C22 | H7 | 161.0° | 54.2° |
| C25 | C23 | C24 | H8 | 180.0° | 60.0° |
| C25 | C23 | C24 | H9 | 60.0° | 179.9° |
| C25 | C23 | C24 | H10 | 60.0° | 60.0° |
| C23 | C25 | H14 | H15 | 120.0° | 119.9° |
| C23 | C25 | H14 | H16 | 120.0° | 120.0° |
| C23 | C25 | H15 | H16 | 120.0° | 120.1° |
| N20 | C21 | C22 | C23 | 45.1° | 174.7° |
| N20 | C21 | C22 | B8 | 121.9° | 120.0° |
| N20 | C21 | C22 | H5 | 120.2° | 119.9° |
| N20 | C21 | B8 | H5 | 122.6° | 120.0° |
| N20 | C21 | B8 | O28 | 56.7° | 124.4° |
| N20 | C21 | B8 | O27 | 61.7° | 55.7° |
| N20 | C21 | C22 | H6 | 165.3° | 54.7° |
| N20 | C21 | C22 | H7 | 75.1° | 65.3° |
| C24 | C23 | C22 | H13 | 120.9° | 119.9° |
| C24 | C23 | C22 | C21 | 163.8° | 65.8° |
| C24 | C23 | C22 | H6 | 75.9° | 54.2° |
| C24 | C23 | C22 | H7 | 43.7° | 174.2° |
| C23 | C24 | H8 | H9 | 120.0° | 120.0° |
| C23 | C24 | H8 | H10 | 120.0° | 120.0° |
| C23 | C24 | H9 | H10 | 120.0° | 120.0° |
| C24 | C23 | C25 | H14 | 180.0° | 60.0° |
| C24 | C23 | C25 | H15 | 60.0° | 180.0° |
| C24 | C23 | C25 | H16 | 60.0° | 60.0° |
| C23 | C22 | C21 | H6 | 120.2° | 120.0° |
| C23 | C22 | C21 | H7 | 120.2° | 119.9° |
| C23 | C22 | C21 | B8 | 167.0° | 65.3° |
| C23 | C22 | C21 | H5 | 75.1° | 54.8° |
| C23 | C22 | H6 | H7 | 119.4° | 119.9° |
| C22 | C23 | C24 | H8 | 62.5° | 180.0° |
| C22 | C23 | C24 | H9 | 57.4° | 60.0° |
| C22 | C23 | C24 | H10 | 177.4° | 60.1° |
| C22 | C23 | C25 | H14 | 63.0° | 59.9° |
| C22 | C23 | C25 | H15 | 177.0° | 60.0° |
| C22 | C23 | C25 | H16 | 57.0° | 180.0° |
| C22 | C21 | B8 | H5 | 118.1° | 120.0° |
| C22 | C21 | B8 | O28 | 176.0° | 115.6° |
| C22 | C21 | B8 | O27 | 57.6° | 64.4° |
| C21 | C22 | H6 | H7 | 119.3° | 120.0° |
| C21 | C22 | C23 | H13 | 42.9° | 54.2° |
| C22 | C21 | N20 | H17 | 65.8° | 45.0° |
| C21 | B8 | O28 | O27 | 120.2° | 180.0° |
| B8 | C21 | C22 | H6 | 72.7° | 174.7° |
| B8 | C21 | C22 | H7 | 46.8° | 54.7° |
| C21 | B8 | O27 | H11 | 180.0° | 0.0° |
| C21 | B8 | O28 | H12 | 180.0° | 5.3° |
| B8 | C21 | N20 | H17 | 52.4° | 75.1° |
| O28 | B8 | C21 | H5 | 65.9° | 4.4° |
| O28 | B8 | O27 | H11 | 58.1° | 180.0° |
| O27 | B8 | C21 | H5 | 175.7° | 175.6° |
| O27 | B8 | O28 | H12 | 59.8° | 174.7° |
| H1 | C10 | C11 | H18 | 68.6° | 175.0° |
| H1 | C10 | C11 | H19 | 171.0° | 65.0° |
| H1 | C10 | N9 | H22 | 179.3° | 145.0° |
| H2 | C13 | C14 | H20 | 0.1° | 0.1° |
| H3 | C15 | C14 | H20 | 0.1° | 0.1° |
| H3 | C15 | C16 | H21 | 0.2° | 0.1° |
| H4 | C17 | C16 | H21 | 0.7° | 0.0° |
| H5 | C21 | C22 | H6 | 45.1° | 65.3° |
| H5 | C21 | C22 | H7 | 164.7° | 174.7° |
| H5 | C21 | N20 | H17 | 174.4° | 164.9° |
| H6 | C22 | C23 | H13 | 163.1° | 174.2° |
| H7 | C22 | C23 | H13 | 77.3° | 65.8° |
| H8 | C24 | H9 | H10 | 120.0° | 120.0° |
| H8 | C24 | C23 | H13 | 58.5° | 60.0° |
| H9 | C24 | C23 | H13 | 178.4° | 59.9° |
| H10 | C24 | C23 | H13 | 61.6° | NaN° |
| H13 | C23 | C25 | H14 | 58.6° | 180.0° |
| H13 | C23 | C25 | H15 | 61.4° | 60.1° |
| H13 | C23 | C25 | H16 | 178.6° | 60.0° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
| H23 | C2 | C3 | H25 | 140.9° | 180.0° |
| H23 | C2 | C3 | H26 | 99.7° | 59.9° |
| H24 | C2 | C3 | H25 | 20.5° | 60.0° |
| H24 | C2 | C3 | H26 | 139.9° | 180.0° |
| H25 | C3 | C31 | H27 | 179.0° | 180.0° |
| H25 | C3 | C31 | H28 | 61.2° | 60.0° |
| H26 | C3 | C31 | H27 | 59.6° | 60.0° |
| H26 | C3 | C31 | H28 | 179.5° | 179.9° |
