IVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.42Å | |
| C1 | C6 | sing | 1.47Å | 1.50Å | |
| C1 | O11 | doub | 1.22Å | 1.25Å | |
| N2 | C3 | sing | 1.36Å | 1.41Å | |
| C3 | N4 | doub | 1.30Å | 1.32Å | |
| C3 | C10 | sing | 1.51Å | 1.54Å | |
| N4 | C8 | sing | 1.36Å | 1.41Å | |
| C5 | N7 | sing | 1.35Å | 1.41Å | |
| C5 | N9 | sing | 1.35Å | 1.43Å | |
| C5 | O12 | doub | 1.22Å | 1.26Å | |
| C6 | C8 | doub | 1.41Å | 1.44Å | Aromatic |
| C6 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.45Å | |
| N7 | C13 | sing | 1.47Å | 1.48Å | |
| C8 | C27 | sing | 1.40Å | 1.43Å | Aromatic |
| N9 | C14 | sing | 1.40Å | 1.43Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O28 | sing | 1.36Å | 1.38Å | |
| C17 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C29 | sing | 1.51Å | 1.49Å | |
| C18 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| O28 | C30 | sing | 1.43Å | 1.43Å | |
| C31 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N9 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 116.0° | 117.4° |
| N2 | C1 | O11 | 118.1° | 121.3° |
| C1 | N2 | C3 | 118.5° | 120.6° |
| C1 | N2 | H1 | 120.7° | 119.7° |
| C6 | C1 | O11 | 125.8° | 121.3° |
| C1 | C6 | C8 | 118.8° | 118.0° |
| C1 | C6 | C18 | 122.1° | 121.9° |
| N2 | C3 | N4 | 124.7° | 123.4° |
| N2 | C3 | C10 | 119.4° | 118.3° |
| C3 | N2 | H1 | 120.8° | 119.7° |
| N4 | C3 | C10 | 115.8° | 118.4° |
| C3 | N4 | C8 | 119.9° | 121.7° |
| C3 | C10 | N7 | 111.8° | 109.4° |
| C3 | C10 | H3 | 108.9° | 109.5° |
| C3 | C10 | H4 | 108.9° | 109.5° |
| N4 | C8 | C6 | 119.7° | 119.0° |
| N4 | C8 | C27 | 120.1° | 121.7° |
| N7 | C5 | N9 | 118.1° | 120.0° |
| N7 | C5 | O12 | 116.2° | 120.0° |
| C5 | N7 | C10 | 111.9° | 120.0° |
| C5 | N7 | C13 | 124.7° | 120.0° |
| N9 | C5 | O12 | 125.6° | 120.0° |
| C5 | N9 | C14 | 124.2° | 120.0° |
| C5 | N9 | H2 | 117.9° | 120.0° |
| C8 | C6 | C18 | 119.1° | 120.1° |
| C6 | C8 | C27 | 120.2° | 119.3° |
| C6 | C18 | C31 | 120.6° | 119.5° |
| C6 | C18 | H7 | 119.7° | 120.3° |
| C10 | N7 | C13 | 123.3° | 120.0° |
| N7 | C10 | H3 | 108.9° | 109.4° |
| N7 | C10 | H4 | 108.9° | 109.5° |
| N7 | C13 | C15 | 110.9° | 109.5° |
| N7 | C13 | H5 | 109.1° | 109.4° |
| N7 | C13 | H6 | 109.1° | 109.5° |
| C8 | C27 | C32 | 119.2° | 119.8° |
| C8 | C27 | H16 | 120.4° | 120.1° |
| N9 | C14 | C19 | 122.5° | 120.0° |
| N9 | C14 | C20 | 119.0° | 120.1° |
| C14 | N9 | H2 | 117.9° | 120.0° |
| C13 | C15 | C21 | 119.7° | 120.0° |
| C13 | C15 | C22 | 121.8° | 119.9° |
| C15 | C13 | H5 | 109.1° | 109.4° |
| C15 | C13 | H6 | 109.1° | 109.5° |
| C19 | C14 | C20 | 118.4° | 119.9° |
| C14 | C19 | C26 | 119.1° | 119.9° |
| C14 | C19 | H8 | 120.5° | 120.1° |
| C14 | C20 | C25 | 121.5° | 120.0° |
| C14 | C20 | H9 | 119.3° | 120.0° |
| C21 | C15 | C22 | 118.5° | 120.1° |
| C15 | C21 | C24 | 120.5° | 120.1° |
| C15 | C21 | H10 | 119.8° | 119.9° |
| C15 | C22 | C23 | 122.4° | 120.1° |
| C15 | C22 | H11 | 118.8° | 119.9° |
| C23 | C16 | C24 | 119.9° | 119.9° |
| C23 | C16 | O28 | 115.6° | 120.0° |
| C16 | C23 | C22 | 117.8° | 119.9° |
| C16 | C23 | H12 | 121.1° | 120.1° |
| C24 | C16 | O28 | 124.5° | 120.0° |
| C16 | C24 | C21 | 120.9° | 119.9° |
| C16 | C24 | H13 | 119.6° | 120.0° |
| C16 | O28 | C30 | 118.2° | 117.0° |
| C25 | C17 | C26 | 118.8° | 120.2° |
| C25 | C17 | C29 | 120.7° | 119.9° |
| C17 | C25 | C20 | 120.0° | 120.0° |
| C17 | C25 | H14 | 120.0° | 120.0° |
| C26 | C17 | C29 | 120.5° | 119.9° |
| C17 | C26 | C19 | 122.3° | 120.1° |
| C17 | C26 | H15 | 118.9° | 120.0° |
| C17 | C29 | H17 | 109.5° | 109.4° |
| C17 | C29 | H18 | 109.5° | 109.4° |
| C17 | C29 | H19 | 109.5° | 109.4° |
| C18 | C31 | C32 | 121.0° | 120.6° |
| C31 | C18 | H7 | 119.7° | 120.2° |
| C18 | C31 | H23 | 119.5° | 119.6° |
| C26 | C19 | H8 | 120.5° | 120.0° |
| C19 | C26 | H15 | 118.9° | 120.0° |
| C25 | C20 | H9 | 119.3° | 120.0° |
| C20 | C25 | H14 | 120.0° | 120.0° |
| C24 | C21 | H10 | 119.8° | 120.0° |
| C21 | C24 | H13 | 119.5° | 120.1° |
| C23 | C22 | H11 | 118.8° | 120.0° |
| C22 | C23 | H12 | 121.1° | 120.0° |
| C27 | C32 | C31 | 119.9° | 120.8° |
| C32 | C27 | H16 | 120.4° | 120.1° |
| C27 | C32 | H24 | 120.0° | 119.6° |
| O28 | C30 | H20 | 109.5° | 109.5° |
| O28 | C30 | H21 | 109.5° | 109.4° |
| O28 | C30 | H22 | 109.4° | 109.5° |
| C32 | C31 | H23 | 119.5° | 119.8° |
| C31 | C32 | H24 | 120.1° | 119.6° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H19 | 109.4° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.4° | 109.5° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | O11 | 179.3° | 179.7° |
| C1 | N2 | C3 | H1 | 180.0° | 179.9° |
| C1 | N2 | C3 | N4 | 16.0° | 0.0° |
| C1 | N2 | C3 | C10 | 167.1° | 180.0° |
| N2 | C1 | C6 | C8 | 10.3° | 0.0° |
| N2 | C1 | C6 | C18 | 170.0° | 180.0° |
| C6 | C1 | N2 | C3 | 18.4° | 0.0° |
| C1 | C6 | C8 | N4 | 1.6° | 0.0° |
| C1 | C6 | C8 | C18 | 179.7° | 180.0° |
| C1 | C6 | C8 | C27 | 179.8° | 179.9° |
| C1 | C6 | C18 | C31 | 179.6° | 180.0° |
| C6 | C1 | N2 | H1 | 161.5° | 179.9° |
| C1 | C6 | C18 | H7 | 0.4° | 0.0° |
| O11 | C1 | N2 | C3 | 160.9° | 179.7° |
| O11 | C1 | C6 | C8 | 168.9° | 179.7° |
| O11 | C1 | C6 | C18 | 10.7° | 0.3° |
| O11 | C1 | N2 | H1 | 19.1° | 0.3° |
| N2 | C3 | N4 | C10 | 177.0° | 180.0° |
| N2 | C3 | N4 | C8 | 3.3° | 0.0° |
| N2 | C3 | C10 | N7 | 75.2° | 180.0° |
| N2 | C3 | C10 | H3 | 164.5° | 60.0° |
| N2 | C3 | C10 | H4 | 45.2° | 60.1° |
| C3 | N4 | C8 | C6 | 5.5° | 0.0° |
| N4 | C3 | C10 | N7 | 102.0° | 0.0° |
| C3 | N4 | C8 | C27 | 176.3° | 179.9° |
| N4 | C3 | N2 | H1 | 164.0° | 180.0° |
| N4 | C3 | C10 | H3 | 18.3° | 119.9° |
| N4 | C3 | C10 | H4 | 137.7° | 120.0° |
| C10 | C3 | N4 | C8 | 179.7° | 180.0° |
| C3 | C10 | N7 | C5 | 99.3° | 90.0° |
| C3 | C10 | N7 | H3 | 120.4° | 120.0° |
| C3 | C10 | N7 | H4 | 120.4° | 120.0° |
| C3 | C10 | N7 | C13 | 84.3° | 90.0° |
| C10 | C3 | N2 | H1 | 12.9° | 0.1° |
| C3 | C10 | H3 | H4 | 119.0° | 120.0° |
| N4 | C8 | C6 | C27 | 178.2° | 179.9° |
| N4 | C8 | C6 | C18 | 178.1° | 180.0° |
| N4 | C8 | C27 | C32 | 178.6° | 180.0° |
| N4 | C8 | C27 | H16 | 1.4° | 0.1° |
| N7 | C5 | N9 | O12 | 179.8° | 180.0° |
| C5 | N7 | C10 | C13 | 176.4° | 180.0° |
| N7 | C5 | N9 | C14 | 168.4° | 175.4° |
| C5 | N7 | C13 | C15 | 99.5° | 90.0° |
| N7 | C5 | N9 | H2 | 11.6° | 4.5° |
| C5 | N7 | C10 | H3 | 140.3° | 30.0° |
| C5 | N7 | C10 | H4 | 21.1° | 150.0° |
| C5 | N7 | C13 | H5 | 20.7° | 150.0° |
| C5 | N7 | C13 | H6 | 140.3° | 30.0° |
| N9 | C5 | N7 | C10 | 25.7° | 180.0° |
| N9 | C5 | N7 | C13 | 157.9° | 0.0° |
| C5 | N9 | C14 | H2 | 180.0° | 179.9° |
| C5 | N9 | C14 | C19 | 150.5° | 35.1° |
| C5 | N9 | C14 | C20 | 29.9° | 145.1° |
| O12 | C5 | N7 | C10 | 154.1° | 0.0° |
| O12 | C5 | N7 | C13 | 22.2° | 180.0° |
| O12 | C5 | N9 | C14 | 11.4° | 4.6° |
| O12 | C5 | N9 | H2 | 168.6° | 175.5° |
| C8 | C6 | C18 | C31 | 0.0° | 0.0° |
| C6 | C8 | C27 | C32 | 0.5° | 0.1° |
| C8 | C6 | C18 | H7 | 180.0° | 180.0° |
| C6 | C8 | C27 | H16 | 179.5° | 180.0° |
| C18 | C6 | C8 | C27 | 0.1° | 0.1° |
| C6 | C18 | C31 | H7 | 180.0° | 180.0° |
| C6 | C18 | C31 | C32 | 0.7° | 0.1° |
| C6 | C18 | C31 | H23 | 179.3° | 180.0° |
| C10 | N7 | C13 | C15 | 76.5° | 89.9° |
| N7 | C10 | H3 | H4 | 118.9° | 120.0° |
| C10 | N7 | C13 | H5 | 163.3° | 30.0° |
| C10 | N7 | C13 | H6 | 43.7° | 150.0° |
| N7 | C13 | C15 | H5 | 120.2° | 119.9° |
| N7 | C13 | C15 | H6 | 120.2° | 120.1° |
| N7 | C13 | C15 | C21 | 40.7° | 89.9° |
| N7 | C13 | C15 | C22 | 136.9° | 90.3° |
| C13 | N7 | C10 | H3 | 36.1° | 150.0° |
| C13 | N7 | C10 | H4 | 155.3° | 30.0° |
| N7 | C13 | H5 | H6 | 119.4° | 120.0° |
| C8 | C27 | C32 | H16 | 180.0° | 179.9° |
| C8 | C27 | C32 | C31 | 1.1° | 0.0° |
| C8 | C27 | C32 | H24 | 178.9° | 179.9° |
| N9 | C14 | C19 | C20 | 179.6° | 179.8° |
| N9 | C14 | C19 | C26 | 179.7° | 180.0° |
| N9 | C14 | C20 | C25 | 179.7° | 180.0° |
| N9 | C14 | C19 | H8 | 0.3° | 0.0° |
| N9 | C14 | C20 | H9 | 0.3° | 0.0° |
| C13 | C15 | C21 | C22 | 177.6° | 179.8° |
| C13 | C15 | C21 | C24 | 177.4° | 180.0° |
| C13 | C15 | C22 | C23 | 177.5° | 180.0° |
| C15 | C13 | H5 | H6 | 119.4° | 120.0° |
| C13 | C15 | C21 | H10 | 2.6° | 0.0° |
| C13 | C15 | C22 | H11 | 2.4° | 0.1° |
| C14 | C19 | C26 | C17 | 0.1° | 0.0° |
| C14 | C19 | C26 | H8 | 180.0° | 180.0° |
| C19 | C14 | C20 | C25 | 0.1° | 0.2° |
| C19 | C14 | N9 | H2 | 29.5° | 145.0° |
| C19 | C14 | C20 | H9 | 179.9° | 179.7° |
| C14 | C19 | C26 | H15 | 179.9° | 179.8° |
| C14 | C20 | C25 | C17 | 0.0° | 0.0° |
| C20 | C14 | C19 | C26 | 0.2° | 0.2° |
| C14 | C20 | C25 | H9 | 180.0° | 180.0° |
| C20 | C14 | N9 | H2 | 150.0° | 34.8° |
| C20 | C14 | C19 | H8 | 179.9° | 179.8° |
| C14 | C20 | C25 | H14 | 180.0° | 179.8° |
| C15 | C21 | C24 | C16 | 0.1° | 0.1° |
| C15 | C21 | C24 | H10 | 180.0° | 180.0° |
| C21 | C15 | C22 | C23 | 0.1° | 0.2° |
| C21 | C15 | C13 | H5 | 79.5° | 30.0° |
| C21 | C15 | C13 | H6 | 160.9° | 150.0° |
| C21 | C15 | C22 | H11 | 180.0° | 179.7° |
| C15 | C21 | C24 | H13 | 179.9° | 179.8° |
| C15 | C22 | C23 | C16 | 0.2° | 0.0° |
| C22 | C15 | C21 | C24 | 0.2° | 0.3° |
| C15 | C22 | C23 | H11 | 180.0° | 179.9° |
| C22 | C15 | C13 | H5 | 102.9° | 149.8° |
| C22 | C15 | C13 | H6 | 16.7° | 29.8° |
| C22 | C15 | C21 | H10 | 179.7° | 179.8° |
| C15 | C22 | C23 | H12 | 179.8° | 179.8° |
| C23 | C16 | C24 | O28 | 179.1° | 179.8° |
| C23 | C16 | C24 | C21 | 0.1° | 0.2° |
| C16 | C23 | C22 | H12 | 180.0° | 179.8° |
| C23 | C16 | O28 | C30 | 158.6° | 180.0° |
| C16 | C23 | C22 | H11 | 179.8° | 179.9° |
| C23 | C16 | C24 | H13 | 179.9° | 180.0° |
| C16 | C24 | C21 | H13 | 180.0° | 179.8° |
| C24 | C16 | C23 | C22 | 0.3° | 0.2° |
| C24 | C16 | O28 | C30 | 22.3° | 0.2° |
| C16 | C24 | C21 | H10 | 179.8° | 180.0° |
| C24 | C16 | C23 | H12 | 179.7° | 180.0° |
| O28 | C16 | C24 | C21 | 179.2° | 180.0° |
| O28 | C16 | C23 | C22 | 179.5° | 180.0° |
| O28 | C16 | C23 | H12 | 0.5° | 0.2° |
| O28 | C16 | C24 | H13 | 0.8° | 0.2° |
| C16 | O28 | C30 | H20 | 180.0° | 60.0° |
| C16 | O28 | C30 | H21 | 60.0° | 60.0° |
| C16 | O28 | C30 | H22 | 60.0° | 180.0° |
| C25 | C17 | C26 | C29 | 179.8° | 179.8° |
| C25 | C17 | C26 | C19 | 0.0° | 0.2° |
| C17 | C25 | C20 | H14 | 180.0° | 179.8° |
| C17 | C25 | C20 | H9 | 180.0° | 179.9° |
| C25 | C17 | C26 | H15 | 180.0° | 180.0° |
| C25 | C17 | C29 | H17 | 90.1° | 90.0° |
| C25 | C17 | C29 | H18 | 149.9° | 150.0° |
| C25 | C17 | C29 | H19 | 29.9° | 30.0° |
| C17 | C26 | C19 | H15 | 180.0° | 179.8° |
| C26 | C17 | C25 | C20 | 0.0° | 0.2° |
| C17 | C26 | C19 | H8 | 179.9° | 180.0° |
| C26 | C17 | C25 | H14 | 180.0° | 180.0° |
| C26 | C17 | C29 | H17 | 90.1° | 90.2° |
| C26 | C17 | C29 | H18 | 29.9° | 29.8° |
| C26 | C17 | C29 | H19 | 149.9° | 149.8° |
| C29 | C17 | C26 | C19 | 179.8° | 180.0° |
| C29 | C17 | C25 | C20 | 179.8° | 180.0° |
| C29 | C17 | C25 | H14 | 0.1° | 0.2° |
| C29 | C17 | C26 | H15 | 0.2° | 0.2° |
| C17 | C29 | H17 | H18 | 120.0° | 120.0° |
| C17 | C29 | H17 | H19 | 120.0° | 119.9° |
| C17 | C29 | H18 | H19 | 120.0° | 120.0° |
| C18 | C31 | C32 | C27 | 1.3° | 0.1° |
| C18 | C31 | C32 | H23 | 180.0° | 179.9° |
| C18 | C31 | C32 | H24 | 178.7° | 180.0° |
| C27 | C32 | C31 | H24 | 180.0° | 179.9° |
| C27 | C32 | C31 | H23 | 178.7° | 180.0° |
| O28 | C30 | H20 | H21 | 120.0° | 120.0° |
| O28 | C30 | H20 | H22 | 120.0° | 120.0° |
| O28 | C30 | H21 | H22 | 120.0° | 120.0° |
| C32 | C31 | C18 | H7 | 179.3° | 179.9° |
| C31 | C32 | C27 | H16 | 178.9° | 179.9° |
| H7 | C18 | C31 | H23 | 0.7° | 0.0° |
| H8 | C19 | C26 | H15 | 0.1° | 0.2° |
| H9 | C20 | C25 | H14 | 0.0° | 0.3° |
| H10 | C21 | C24 | H13 | 0.2° | 0.2° |
| H11 | C22 | C23 | H12 | 0.2° | 0.3° |
| H16 | C27 | C32 | H24 | 1.1° | 0.0° |
| H17 | C29 | H18 | H19 | 119.9° | 120.1° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
| H23 | C31 | C32 | H24 | 1.3° | 0.1° |
