JP0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.41Å | |
| C1 | C6 | sing | 1.47Å | 1.48Å | |
| C1 | O11 | doub | 1.22Å | 1.25Å | |
| N2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | N4 | doub | 1.30Å | 1.33Å | |
| C3 | C10 | sing | 1.51Å | 1.55Å | |
| N4 | C8 | sing | 1.36Å | 1.39Å | |
| C5 | N7 | sing | 1.35Å | 1.41Å | |
| C5 | N9 | sing | 1.35Å | 1.39Å | |
| C5 | O12 | doub | 1.22Å | 1.26Å | |
| C6 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.45Å | |
| N7 | C13 | sing | 1.47Å | 1.45Å | |
| C8 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| N9 | C15 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | O23 | sing | 1.36Å | 1.38Å | |
| C17 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| O23 | C26 | sing | 1.43Å | 1.42Å | |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | 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 | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 115.7° | 117.4° |
| N2 | C1 | O11 | 118.7° | 121.3° |
| C1 | N2 | C3 | 120.3° | 120.6° |
| C1 | N2 | H1 | 119.9° | 119.8° |
| C6 | C1 | O11 | 125.6° | 121.3° |
| C1 | C6 | C8 | 119.2° | 118.0° |
| C1 | C6 | C17 | 120.8° | 121.9° |
| N2 | C3 | N4 | 124.8° | 123.4° |
| N2 | C3 | C10 | 116.2° | 118.3° |
| C3 | N2 | H1 | 119.8° | 119.7° |
| N4 | C3 | C10 | 119.0° | 118.3° |
| C3 | N4 | C8 | 118.6° | 121.6° |
| C3 | C10 | N7 | 111.8° | 109.5° |
| C3 | C10 | H3 | 108.9° | 109.5° |
| C3 | C10 | H4 | 108.9° | 109.5° |
| N4 | C8 | C6 | 121.0° | 119.0° |
| N4 | C8 | C22 | 119.8° | 121.6° |
| N7 | C5 | N9 | 118.2° | 120.0° |
| N7 | C5 | O12 | 120.0° | 119.9° |
| C5 | N7 | C10 | 116.9° | 120.0° |
| C5 | N7 | C13 | 122.5° | 120.0° |
| N9 | C5 | O12 | 121.8° | 120.1° |
| C5 | N9 | C15 | 122.3° | 120.0° |
| C5 | N9 | H2 | 118.8° | 120.0° |
| C8 | C6 | C17 | 120.0° | 120.0° |
| C6 | C8 | C22 | 119.2° | 119.4° |
| C6 | C17 | C27 | 120.2° | 119.5° |
| C6 | C17 | H7 | 119.9° | 120.2° |
| C10 | N7 | C13 | 120.4° | 120.0° |
| N7 | C10 | H3 | 108.9° | 109.4° |
| N7 | C10 | H4 | 108.9° | 109.5° |
| N7 | C13 | C14 | 110.5° | 109.5° |
| N7 | C13 | H5 | 109.2° | 109.5° |
| N7 | C13 | H6 | 109.2° | 109.4° |
| C8 | C22 | C28 | 119.4° | 119.7° |
| C8 | C22 | H12 | 120.3° | 120.2° |
| N9 | C15 | C24 | 117.8° | 120.1° |
| N9 | C15 | C25 | 122.2° | 120.1° |
| C15 | N9 | H2 | 118.9° | 120.0° |
| C13 | C14 | C18 | 119.7° | 119.9° |
| C13 | C14 | C19 | 120.7° | 119.9° |
| C14 | C13 | H5 | 109.2° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.4° |
| C18 | C14 | C19 | 119.7° | 120.1° |
| C14 | C18 | C21 | 120.2° | 120.1° |
| C14 | C18 | H8 | 119.9° | 119.9° |
| C14 | C19 | C20 | 121.1° | 120.0° |
| C14 | C19 | H9 | 119.5° | 120.0° |
| C24 | C15 | C25 | 120.0° | 119.8° |
| C15 | C24 | C29 | 118.5° | 119.9° |
| C15 | C24 | H13 | 120.7° | 120.0° |
| C15 | C25 | C30 | 120.1° | 120.0° |
| C15 | C25 | H14 | 120.0° | 120.0° |
| C20 | C16 | C21 | 120.6° | 119.9° |
| C20 | C16 | O23 | 114.8° | 120.1° |
| C16 | C20 | C19 | 118.4° | 120.0° |
| C16 | C20 | H10 | 120.8° | 120.0° |
| C21 | C16 | O23 | 124.6° | 120.1° |
| C16 | C21 | C18 | 120.0° | 120.0° |
| C16 | C21 | H11 | 120.0° | 120.0° |
| C16 | O23 | C26 | 116.9° | 117.0° |
| C17 | C27 | C28 | 120.4° | 120.6° |
| C27 | C17 | H7 | 119.9° | 120.3° |
| C17 | C27 | H18 | 119.8° | 119.7° |
| C21 | C18 | H8 | 119.9° | 120.0° |
| C18 | C21 | H11 | 120.0° | 120.1° |
| C20 | C19 | H9 | 119.4° | 120.0° |
| C19 | C20 | H10 | 120.8° | 120.0° |
| C22 | C28 | C27 | 120.8° | 120.8° |
| C28 | C22 | H12 | 120.3° | 120.1° |
| C22 | C28 | H19 | 119.6° | 119.6° |
| O23 | C26 | H15 | 109.5° | 109.4° |
| O23 | C26 | H16 | 109.5° | 109.4° |
| O23 | C26 | H17 | 109.5° | 109.5° |
| C24 | C29 | C31 | 121.2° | 120.1° |
| C29 | C24 | H13 | 120.7° | 120.1° |
| C24 | C29 | H20 | 119.4° | 120.0° |
| C25 | C30 | C31 | 119.8° | 120.0° |
| C30 | C25 | H14 | 120.0° | 120.0° |
| C25 | C30 | H21 | 120.1° | 120.0° |
| C28 | C27 | H18 | 119.8° | 119.8° |
| C27 | C28 | H19 | 119.6° | 119.5° |
| C29 | C31 | C30 | 120.4° | 120.1° |
| C31 | C29 | H20 | 119.4° | 119.9° |
| C29 | C31 | H22 | 119.8° | 119.9° |
| C31 | C30 | H21 | 120.1° | 120.0° |
| C30 | C31 | H22 | 119.8° | 120.0° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 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° | 180.0° |
| C1 | N2 | C3 | N4 | 6.4° | 0.1° |
| C1 | N2 | C3 | C10 | 175.9° | 180.0° |
| N2 | C1 | C6 | C8 | 5.8° | 0.0° |
| N2 | C1 | C6 | C17 | 176.3° | 180.0° |
| C6 | C1 | N2 | C3 | 8.4° | 0.0° |
| C1 | C6 | C8 | N4 | 0.8° | 0.0° |
| C1 | C6 | C8 | C17 | 178.0° | 180.0° |
| C1 | C6 | C8 | C22 | 179.1° | 179.9° |
| C1 | C6 | C17 | C27 | 179.0° | 180.0° |
| C6 | C1 | N2 | H1 | 171.6° | 180.0° |
| C1 | C6 | C17 | H7 | 1.0° | 0.1° |
| O11 | C1 | N2 | C3 | 171.0° | 179.7° |
| O11 | C1 | C6 | C8 | 173.5° | 179.7° |
| O11 | C1 | C6 | C17 | 4.4° | 0.3° |
| O11 | C1 | N2 | H1 | 9.0° | 0.3° |
| N2 | C3 | N4 | C10 | 177.6° | 180.0° |
| N2 | C3 | N4 | C8 | 1.0° | 0.1° |
| N2 | C3 | C10 | N7 | 70.7° | 180.0° |
| N2 | C3 | C10 | H3 | 168.9° | 60.0° |
| N2 | C3 | C10 | H4 | 49.7° | 60.0° |
| C3 | N4 | C8 | C6 | 1.7° | 0.0° |
| N4 | C3 | C10 | N7 | 107.1° | 0.0° |
| C3 | N4 | C8 | C22 | 178.3° | 180.0° |
| N4 | C3 | N2 | H1 | 173.6° | 180.0° |
| N4 | C3 | C10 | H3 | 13.3° | 119.9° |
| N4 | C3 | C10 | H4 | 132.5° | 120.0° |
| C10 | C3 | N4 | C8 | 178.6° | 180.0° |
| C3 | C10 | N7 | C5 | 89.0° | 90.0° |
| C3 | C10 | N7 | H3 | 120.4° | 120.0° |
| C3 | C10 | N7 | H4 | 120.4° | 120.0° |
| C3 | C10 | N7 | C13 | 94.4° | 90.0° |
| C10 | C3 | N2 | H1 | 4.1° | 0.0° |
| C3 | C10 | H3 | H4 | 118.9° | 120.0° |
| N4 | C8 | C6 | C22 | 180.0° | 179.9° |
| N4 | C8 | C6 | C17 | 178.8° | 180.0° |
| N4 | C8 | C22 | C28 | 179.3° | 180.0° |
| N4 | C8 | C22 | H12 | 0.7° | 0.0° |
| N7 | C5 | N9 | O12 | 179.9° | 180.0° |
| C5 | N7 | C10 | C13 | 176.6° | 180.0° |
| N7 | C5 | N9 | C15 | 156.3° | 174.7° |
| C5 | N7 | C13 | C14 | 110.7° | 90.0° |
| N7 | C5 | N9 | H2 | 23.7° | 5.3° |
| C5 | N7 | C10 | H3 | 150.6° | 30.0° |
| C5 | N7 | C10 | H4 | 31.3° | 150.0° |
| C5 | N7 | C13 | H5 | 9.5° | 150.0° |
| C5 | N7 | C13 | H6 | 129.1° | 30.0° |
| N9 | C5 | N7 | C10 | 27.6° | 180.0° |
| N9 | C5 | N7 | C13 | 155.9° | 0.0° |
| C5 | N9 | C15 | H2 | 180.0° | 180.0° |
| C5 | N9 | C15 | C24 | 157.7° | 146.9° |
| C5 | N9 | C15 | C25 | 23.8° | 33.5° |
| O12 | C5 | N7 | C10 | 152.3° | 0.0° |
| O12 | C5 | N7 | C13 | 24.2° | 180.0° |
| O12 | C5 | N9 | C15 | 23.6° | 5.3° |
| O12 | C5 | N9 | H2 | 156.4° | 174.7° |
| C8 | C6 | C17 | C27 | 1.1° | 0.0° |
| C6 | C8 | C22 | C28 | 0.6° | 0.0° |
| C8 | C6 | C17 | H7 | 178.9° | 180.0° |
| C6 | C8 | C22 | H12 | 179.4° | 180.0° |
| C17 | C6 | C8 | C22 | 1.1° | 0.0° |
| C6 | C17 | C27 | H7 | 180.0° | 179.9° |
| C6 | C17 | C27 | C28 | 0.5° | 0.1° |
| C6 | C17 | C27 | H18 | 179.5° | 180.0° |
| C10 | N7 | C13 | C14 | 65.6° | 90.0° |
| N7 | C10 | H3 | H4 | 118.9° | 120.0° |
| C10 | N7 | C13 | H5 | 174.2° | 30.0° |
| C10 | N7 | C13 | H6 | 54.5° | 150.0° |
| N7 | C13 | C14 | H5 | 120.2° | 120.0° |
| N7 | C13 | C14 | H6 | 120.2° | 119.9° |
| N7 | C13 | C14 | C18 | 48.2° | 90.0° |
| N7 | C13 | C14 | C19 | 130.9° | 90.3° |
| C13 | N7 | C10 | H3 | 26.0° | 150.0° |
| C13 | N7 | C10 | H4 | 145.2° | 30.0° |
| N7 | C13 | H5 | H6 | 119.5° | 120.0° |
| C8 | C22 | C28 | H12 | 180.0° | 180.0° |
| C8 | C22 | C28 | C27 | 0.0° | 0.1° |
| C8 | C22 | C28 | H19 | 179.9° | 180.0° |
| N9 | C15 | C24 | C25 | 178.6° | 179.7° |
| N9 | C15 | C24 | C29 | 179.1° | 180.0° |
| N9 | C15 | C25 | C30 | 179.2° | 180.0° |
| N9 | C15 | C24 | H13 | 0.9° | 0.0° |
| N9 | C15 | C25 | H14 | 0.8° | 0.0° |
| C13 | C14 | C18 | C19 | 179.0° | 179.7° |
| C13 | C14 | C18 | C21 | 178.7° | 180.0° |
| C13 | C14 | C19 | C20 | 178.8° | 180.0° |
| C14 | C13 | H5 | H6 | 119.5° | 120.0° |
| C13 | C14 | C18 | H8 | 1.3° | 0.0° |
| C13 | C14 | C19 | H9 | 1.2° | 0.0° |
| C14 | C18 | C21 | C16 | 0.2° | 0.0° |
| C14 | C18 | C21 | H8 | 180.0° | 180.0° |
| C18 | C14 | C19 | C20 | 0.2° | 0.3° |
| C18 | C14 | C13 | H5 | 72.0° | 30.0° |
| C18 | C14 | C13 | H6 | 168.3° | 150.1° |
| C18 | C14 | C19 | H9 | 179.8° | 179.7° |
| C14 | C18 | C21 | H11 | 179.8° | 179.8° |
| C14 | C19 | C20 | C16 | 0.1° | 0.0° |
| C19 | C14 | C18 | C21 | 0.3° | 0.3° |
| C14 | C19 | C20 | H9 | 180.0° | 180.0° |
| C19 | C14 | C13 | H5 | 109.0° | 149.7° |
| C19 | C14 | C13 | H6 | 10.7° | 29.7° |
| C19 | C14 | C18 | H8 | 179.7° | 179.7° |
| C14 | C19 | C20 | H10 | 179.9° | 179.8° |
| C15 | C24 | C29 | H13 | 180.0° | 180.0° |
| C24 | C15 | C25 | C30 | 0.7° | 0.3° |
| C15 | C24 | C29 | C31 | 0.0° | 0.0° |
| C24 | C15 | N9 | H2 | 22.4° | 33.1° |
| C24 | C15 | C25 | H14 | 179.3° | 179.7° |
| C15 | C24 | C29 | H20 | 180.0° | 180.0° |
| C25 | C15 | C24 | C29 | 0.5° | 0.3° |
| C15 | C25 | C30 | H14 | 180.0° | 180.0° |
| C15 | C25 | C30 | C31 | 0.3° | 0.0° |
| C25 | C15 | N9 | H2 | 156.2° | 146.5° |
| C25 | C15 | C24 | H13 | 179.5° | 179.7° |
| C15 | C25 | C30 | H21 | 179.7° | 180.0° |
| C20 | C16 | C21 | O23 | 179.8° | 179.7° |
| C20 | C16 | C21 | C18 | 0.1° | 0.3° |
| C16 | C20 | C19 | H10 | 180.0° | 179.8° |
| C20 | C16 | O23 | C26 | 178.4° | 180.0° |
| C16 | C20 | C19 | H9 | 179.9° | 180.0° |
| C20 | C16 | C21 | H11 | 179.9° | 180.0° |
| C16 | C21 | C18 | H11 | 180.0° | 179.7° |
| C21 | C16 | C20 | C19 | 0.2° | 0.3° |
| C21 | C16 | O23 | C26 | 1.4° | 0.3° |
| C16 | C21 | C18 | H8 | 179.8° | 180.0° |
| C21 | C16 | C20 | H10 | 179.8° | 179.9° |
| O23 | C16 | C21 | C18 | 179.9° | 180.0° |
| O23 | C16 | C20 | C19 | 180.0° | 180.0° |
| O23 | C16 | C20 | H10 | 0.0° | 0.3° |
| O23 | C16 | C21 | H11 | 0.1° | 0.3° |
| C16 | O23 | C26 | H15 | 180.0° | 180.0° |
| C16 | O23 | C26 | H16 | 60.0° | 60.0° |
| C16 | O23 | C26 | H17 | 60.0° | 60.0° |
| C17 | C27 | C28 | C22 | 0.0° | 0.1° |
| C17 | C27 | C28 | H18 | 180.0° | 179.9° |
| C17 | C27 | C28 | H19 | 180.0° | 180.0° |
| C22 | C28 | C27 | H19 | 180.0° | 179.9° |
| C22 | C28 | C27 | H18 | 180.0° | 179.9° |
| O23 | C26 | H15 | H16 | 120.0° | 119.9° |
| O23 | C26 | H15 | H17 | 120.0° | 120.0° |
| O23 | C26 | H16 | H17 | 120.0° | 120.0° |
| C24 | C29 | C31 | H20 | 180.0° | 179.9° |
| C24 | C29 | C31 | C30 | 0.4° | 0.3° |
| C24 | C29 | C31 | H22 | 179.6° | 180.0° |
| C25 | C30 | C31 | C29 | 0.3° | 0.3° |
| C25 | C30 | C31 | H21 | 180.0° | 180.0° |
| C25 | C30 | C31 | H22 | 179.7° | 180.0° |
| C28 | C27 | C17 | H7 | 179.5° | 180.0° |
| C27 | C28 | C22 | H12 | 179.9° | 179.9° |
| C29 | C31 | C30 | H22 | 180.0° | 179.7° |
| C31 | C29 | C24 | H13 | 180.0° | 180.0° |
| C29 | C31 | C30 | H21 | 179.7° | 179.7° |
| C31 | C30 | C25 | H14 | 179.7° | 180.0° |
| C30 | C31 | C29 | H20 | 179.6° | 179.7° |
| H7 | C17 | C27 | H18 | 0.5° | 0.1° |
| H8 | C18 | C21 | H11 | 0.2° | 0.3° |
| H9 | C19 | C20 | H10 | 0.1° | 0.3° |
| H12 | C22 | C28 | H19 | 0.1° | 0.0° |
| H13 | C24 | C29 | H20 | 0.0° | 0.0° |
| H14 | C25 | C30 | H21 | 0.3° | 0.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.1° |
| H18 | C27 | C28 | H19 | 0.0° | 0.1° |
| H20 | C29 | C31 | H22 | 0.4° | 0.0° |
| H21 | C30 | C31 | H22 | 0.3° | 0.0° |
