5JM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N32 | C31 | doub | 1.31Å | 1.30Å | Aromatic |
| N32 | N33 | sing | 1.28Å | 1.35Å | Aromatic |
| C31 | N30 | sing | 1.35Å | 1.35Å | Aromatic |
| N33 | N34 | doub | 1.29Å | 1.29Å | Aromatic |
| N30 | N34 | sing | 1.41Å | 1.36Å | Aromatic |
| N30 | C24 | sing | 1.40Å | 1.43Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C5 | doub | 1.21Å | 1.23Å | |
| C26 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C4 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.47Å | 1.47Å | |
| C23 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.32Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| N2 | C1 | sing | 1.35Å | 1.35Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | CL2 | sing | 1.74Å | 1.75Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | N14 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C1 | sing | 1.46Å | 1.48Å | |
| C1 | O3 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.39Å | 1.42Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O36 | C35 | doub | 1.21Å | 1.23Å | |
| C18 | C35 | sing | 1.47Å | 1.50Å | |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C35 | O37 | sing | 1.35Å | 1.30Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | H47 | sing | 0.97Å | 1.00Å | |
| C17 | H49 | sing | 1.08Å | 1.08Å | |
| C16 | H48 | sing | 1.08Å | 1.08Å | |
| C19 | H50 | sing | 1.08Å | 1.08Å | |
| C20 | H51 | sing | 1.08Å | 1.08Å | |
| C21 | H52 | sing | 1.08Å | 1.08Å | |
| C22 | H53 | sing | 1.08Å | 1.08Å | |
| C11 | H45 | sing | 1.08Å | 1.08Å | |
| C12 | H46 | sing | 1.08Å | 1.08Å | |
| N2 | H38 | sing | 0.97Å | 1.00Å | |
| C4 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H41 | sing | 1.09Å | 1.10Å | |
| C6 | H40 | sing | 1.09Å | 1.10Å | |
| C8 | H42 | sing | 1.08Å | 1.08Å | |
| C9 | H43 | sing | 1.08Å | 1.08Å | |
| C10 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H54 | sing | 1.08Å | 1.08Å | |
| C26 | H55 | sing | 1.08Å | 1.08Å | |
| C28 | H56 | sing | 1.08Å | 1.08Å | |
| C31 | H57 | sing | 1.08Å | 1.08Å | |
| O37 | H58 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | N32 | N33 | 105.4° | 110.6° |
| N32 | C31 | N30 | 110.8° | 107.3° |
| N32 | C31 | H57 | 124.6° | 126.4° |
| N32 | N33 | N34 | 110.7° | 110.2° |
| C31 | N30 | N34 | 105.6° | 105.2° |
| C31 | N30 | C24 | 134.1° | 127.5° |
| N30 | C31 | H57 | 124.6° | 126.3° |
| N33 | N34 | N30 | 107.5° | 106.7° |
| N34 | N30 | C24 | 120.2° | 127.4° |
| N30 | C24 | C25 | 118.8° | 120.1° |
| N30 | C24 | C23 | 121.2° | 120.2° |
| C24 | C25 | C26 | 120.6° | 120.1° |
| C25 | C24 | C23 | 119.8° | 119.6° |
| C24 | C25 | H54 | 119.7° | 119.9° |
| C25 | C26 | C27 | 119.2° | 120.4° |
| C26 | C25 | H54 | 119.7° | 120.0° |
| C25 | C26 | H55 | 120.4° | 119.8° |
| C24 | C23 | C22 | 117.3° | 120.2° |
| C24 | C23 | C28 | 119.2° | 119.7° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H45 | 119.9° | 120.0° |
| C11 | C12 | H46 | 119.6° | 120.0° |
| C12 | C7 | C6 | 120.6° | 120.0° |
| C12 | C7 | C8 | 118.2° | 120.0° |
| C7 | C12 | H46 | 119.6° | 120.0° |
| O13 | C5 | C4 | 119.9° | 120.0° |
| O13 | C5 | N14 | 124.9° | 120.0° |
| C26 | C27 | C28 | 121.4° | 120.3° |
| C26 | C27 | CL2 | 119.2° | 119.8° |
| C27 | C26 | H55 | 120.4° | 119.8° |
| C7 | C6 | C4 | 112.1° | 109.5° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | H41 | 108.8° | 109.5° |
| C7 | C6 | H40 | 108.8° | 109.5° |
| C6 | C4 | N2 | 112.6° | 109.5° |
| C6 | C4 | C5 | 109.4° | 109.5° |
| C6 | C4 | H39 | 107.4° | 109.5° |
| C4 | C6 | H41 | 108.8° | 109.5° |
| C4 | C6 | H40 | 108.8° | 109.5° |
| C22 | C23 | C28 | 122.6° | 120.2° |
| C23 | C22 | C21 | 127.8° | 120.0° |
| C23 | C22 | H53 | 116.1° | 120.0° |
| C23 | C28 | C27 | 119.6° | 119.8° |
| C23 | C28 | H56 | 120.2° | 120.1° |
| C11 | C10 | C9 | 119.6° | 120.0° |
| C10 | C11 | H45 | 119.9° | 120.1° |
| C11 | C10 | H44 | 120.2° | 120.0° |
| C22 | C21 | C1 | 120.9° | 120.0° |
| C22 | C21 | H52 | 119.6° | 120.0° |
| C21 | C22 | H53 | 116.1° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | H42 | 119.5° | 119.9° |
| C4 | N2 | C1 | 120.2° | 120.0° |
| N2 | C4 | C5 | 111.2° | 109.5° |
| C4 | N2 | H38 | 119.9° | 119.9° |
| N2 | C4 | H39 | 108.4° | 109.4° |
| N2 | C1 | C21 | 116.0° | 120.0° |
| N2 | C1 | O3 | 119.8° | 120.0° |
| C1 | N2 | H38 | 119.9° | 120.0° |
| C28 | C27 | CL2 | 119.4° | 119.9° |
| C27 | C28 | H56 | 120.2° | 120.1° |
| C4 | C5 | N14 | 115.0° | 120.0° |
| C5 | C4 | H39 | 107.6° | 109.5° |
| C5 | N14 | C15 | 129.0° | 120.0° |
| C5 | N14 | H47 | 115.5° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.1° |
| C16 | C17 | C18 | 120.9° | 119.9° |
| C16 | C17 | H49 | 119.6° | 120.0° |
| C17 | C16 | H48 | 119.8° | 120.0° |
| C16 | C15 | N14 | 122.8° | 119.9° |
| C16 | C15 | C20 | 119.1° | 120.2° |
| C15 | C16 | H48 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | H43 | 119.9° | 120.0° |
| C9 | C10 | H44 | 120.2° | 120.0° |
| C17 | C18 | C35 | 120.2° | 120.1° |
| C17 | C18 | C19 | 118.5° | 119.8° |
| C18 | C17 | H49 | 119.6° | 120.0° |
| C21 | C1 | O3 | 121.9° | 120.0° |
| C1 | C21 | H52 | 119.5° | 120.0° |
| C9 | C8 | H42 | 119.5° | 120.1° |
| C8 | C9 | H43 | 119.9° | 120.0° |
| N14 | C15 | C20 | 118.1° | 119.9° |
| C15 | N14 | H47 | 115.5° | 120.1° |
| C15 | C20 | C19 | 120.3° | 120.0° |
| C15 | C20 | H51 | 119.8° | 120.0° |
| O36 | C35 | C18 | 121.5° | 120.0° |
| O36 | C35 | O37 | 122.9° | 120.0° |
| C35 | C18 | C19 | 121.4° | 120.1° |
| C18 | C35 | O37 | 115.2° | 120.0° |
| C18 | C19 | C20 | 120.8° | 119.9° |
| C18 | C19 | H50 | 119.6° | 120.0° |
| C35 | O37 | H58 | 109.5° | 117.0° |
| C20 | C19 | H50 | 119.6° | 120.0° |
| C19 | C20 | H51 | 119.9° | 119.9° |
| H41 | C6 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N32 | C31 | N30 | H57 | 180.0° | 180.0° |
| C31 | N32 | N33 | N34 | 0.6° | 0.0° |
| N32 | C31 | N30 | N34 | 0.2° | 0.0° |
| N32 | C31 | N30 | C24 | 179.1° | 179.8° |
| N33 | N32 | C31 | N30 | 0.5° | 0.0° |
| N32 | N33 | N34 | N30 | 0.5° | 0.0° |
| N33 | N32 | C31 | H57 | 179.5° | 180.0° |
| C31 | N30 | N34 | N33 | 0.1° | 0.0° |
| C31 | N30 | N34 | C24 | 179.0° | 179.8° |
| C31 | N30 | C24 | C25 | 54.6° | 49.3° |
| C31 | N30 | C24 | C23 | 120.9° | 130.7° |
| N33 | N34 | N30 | C24 | 178.9° | 179.8° |
| N34 | N30 | C24 | C25 | 126.7° | 130.4° |
| N34 | N30 | C24 | C23 | 57.8° | 49.6° |
| N34 | N30 | C31 | H57 | 179.7° | 180.0° |
| N30 | C24 | C25 | C23 | 175.6° | 180.0° |
| N30 | C24 | C25 | C26 | 172.3° | 180.0° |
| N30 | C24 | C23 | C22 | 19.7° | 0.0° |
| N30 | C24 | C23 | C28 | 170.8° | 179.8° |
| N30 | C24 | C25 | H54 | 7.7° | 0.0° |
| C24 | N30 | C31 | H57 | 0.9° | 0.3° |
| C24 | C25 | C26 | H54 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.7° | 0.0° |
| C25 | C24 | C23 | C22 | 164.8° | 180.0° |
| C25 | C24 | C23 | C28 | 4.7° | 0.3° |
| C24 | C25 | C26 | H55 | 179.3° | 180.0° |
| C26 | C25 | C24 | C23 | 3.3° | 0.0° |
| C25 | C26 | C27 | H55 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.2° |
| C25 | C26 | C27 | CL2 | 178.4° | 179.8° |
| C24 | C23 | C22 | C28 | 169.1° | 179.7° |
| C24 | C23 | C22 | C21 | 159.5° | 174.6° |
| C24 | C23 | C28 | C27 | 3.7° | 0.5° |
| C24 | C23 | C22 | H53 | 20.5° | 5.3° |
| C23 | C24 | C25 | H54 | 176.7° | 180.0° |
| C24 | C23 | C28 | H56 | 176.3° | 179.7° |
| C11 | C12 | C7 | H46 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 169.4° | 180.0° |
| C12 | C11 | C10 | H45 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 2.1° | 0.1° |
| C12 | C11 | C10 | C9 | 0.7° | 0.0° |
| C12 | C11 | C10 | H44 | 179.3° | 179.7° |
| C12 | C7 | C6 | C8 | 171.3° | 179.9° |
| C12 | C7 | C6 | C4 | 108.2° | 90.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C7 | C8 | C9 | 2.6° | 0.1° |
| C7 | C12 | C11 | H45 | 179.6° | 179.8° |
| C12 | C7 | C6 | H41 | 12.1° | 30.0° |
| C12 | C7 | C6 | H40 | 131.4° | 150.1° |
| C12 | C7 | C8 | H42 | 177.4° | 180.0° |
| O13 | C5 | C4 | C6 | 71.3° | 120.0° |
| O13 | C5 | C4 | N2 | 53.7° | 0.0° |
| O13 | C5 | C4 | N14 | 176.1° | 180.0° |
| O13 | C5 | N14 | C15 | 1.6° | 4.4° |
| O13 | C5 | N14 | H47 | 178.4° | 175.4° |
| O13 | C5 | C4 | H39 | 172.3° | 120.0° |
| C26 | C27 | C28 | C23 | 1.2° | 0.5° |
| C26 | C27 | C28 | CL2 | 178.1° | 179.5° |
| C27 | C26 | C25 | H54 | 179.3° | 180.0° |
| C26 | C27 | C28 | H56 | 178.8° | 179.7° |
| C7 | C6 | C4 | H41 | 120.4° | 120.0° |
| C7 | C6 | C4 | H40 | 120.4° | 120.0° |
| C7 | C6 | C4 | N2 | 173.0° | 65.0° |
| C7 | C6 | C4 | C5 | 62.7° | 175.0° |
| C6 | C7 | C8 | C9 | 168.9° | 180.0° |
| C6 | C7 | C12 | H46 | 10.6° | 0.1° |
| C7 | C6 | C4 | H39 | 53.7° | 55.0° |
| C7 | C6 | H41 | H40 | 118.8° | 120.0° |
| C6 | C7 | C8 | H42 | 11.0° | 0.1° |
| C4 | C6 | C7 | C8 | 63.1° | 90.0° |
| C6 | C4 | N2 | C5 | 123.3° | 120.0° |
| C6 | C4 | N2 | H39 | 118.7° | 120.0° |
| C6 | C4 | N2 | C1 | 164.4° | 85.0° |
| C6 | C4 | C5 | H39 | 116.3° | 120.0° |
| C6 | C4 | C5 | N14 | 104.8° | 60.0° |
| C6 | C4 | N2 | H38 | 15.5° | 95.0° |
| C4 | C6 | H41 | H40 | 118.8° | 120.0° |
| C23 | C22 | C21 | H53 | 180.0° | 179.9° |
| C22 | C23 | C28 | C27 | 165.3° | 179.8° |
| C23 | C22 | C21 | C1 | 176.7° | 180.0° |
| C23 | C22 | C21 | H52 | 3.3° | 0.0° |
| C22 | C23 | C28 | H56 | 14.7° | 0.0° |
| C28 | C23 | C22 | C21 | 9.6° | 5.1° |
| C23 | C28 | C27 | H56 | 180.0° | 179.8° |
| C23 | C28 | C27 | CL2 | 176.9° | 180.0° |
| C28 | C23 | C22 | H53 | 170.4° | 175.0° |
| C11 | C10 | C9 | H44 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | H46 | 179.5° | 180.0° |
| C11 | C10 | C9 | H43 | 179.7° | 180.0° |
| C22 | C21 | C1 | N2 | 67.8° | 180.0° |
| C22 | C21 | C1 | H52 | 180.0° | 180.0° |
| C22 | C21 | C1 | O3 | 129.4° | 0.1° |
| C7 | C8 | C9 | C10 | 1.4° | 0.0° |
| C7 | C8 | C9 | H42 | 180.0° | 179.9° |
| C8 | C7 | C12 | H46 | 177.9° | 180.0° |
| C8 | C7 | C6 | H41 | 176.5° | 150.0° |
| C8 | C7 | C6 | H40 | 57.3° | 30.0° |
| C7 | C8 | C9 | H43 | 178.6° | 179.9° |
| C4 | N2 | C1 | H38 | 180.0° | 180.0° |
| N2 | C4 | C5 | H39 | 118.6° | 120.0° |
| N2 | C4 | C5 | N14 | 130.1° | 180.0° |
| C4 | N2 | C1 | C21 | 163.0° | 180.0° |
| C4 | N2 | C1 | O3 | 0.2° | 0.1° |
| N2 | C4 | C6 | H41 | 66.6° | 55.0° |
| N2 | C4 | C6 | H40 | 52.6° | 175.0° |
| C1 | N2 | C4 | C5 | 72.3° | 155.0° |
| N2 | C1 | C21 | O3 | 162.8° | 179.9° |
| N2 | C1 | C21 | H52 | 112.2° | 0.0° |
| C1 | N2 | C4 | H39 | 45.8° | 35.1° |
| C28 | C27 | C26 | H55 | 179.7° | 179.7° |
| CL2 | C27 | C26 | H55 | 1.6° | 0.2° |
| CL2 | C27 | C28 | H56 | 3.1° | 0.2° |
| C4 | C5 | N14 | C15 | 177.6° | 175.6° |
| C4 | C5 | N14 | H47 | 2.5° | 4.7° |
| C5 | C4 | N2 | H38 | 107.7° | 25.0° |
| C5 | C4 | C6 | H41 | 57.7° | 65.0° |
| C5 | C4 | C6 | H40 | 176.9° | 55.1° |
| C5 | N14 | C15 | C16 | 1.8° | 35.2° |
| C5 | N14 | C15 | H47 | 180.0° | 179.7° |
| C5 | N14 | C15 | C20 | 177.7° | 144.8° |
| N14 | C5 | C4 | H39 | 11.5° | 60.0° |
| C17 | C16 | C15 | H48 | 180.0° | 179.9° |
| C16 | C17 | C18 | H49 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 179.8° | 180.0° |
| C17 | C16 | C15 | C20 | 0.4° | 0.1° |
| C16 | C17 | C18 | C35 | 179.2° | 179.9° |
| C16 | C17 | C18 | C19 | 2.6° | 0.1° |
| C15 | C16 | C17 | C18 | 2.1° | 0.1° |
| C16 | C15 | N14 | C20 | 179.5° | 179.9° |
| C16 | C15 | C20 | C19 | 0.8° | 0.2° |
| C16 | C15 | N14 | H47 | 178.2° | 144.5° |
| C15 | C16 | C17 | H49 | 177.9° | 180.0° |
| C16 | C15 | C20 | H51 | 179.2° | 180.0° |
| C10 | C9 | C8 | H43 | 180.0° | 179.9° |
| C9 | C10 | C11 | H45 | 179.3° | 179.7° |
| C10 | C9 | C8 | H42 | 178.6° | 180.0° |
| C17 | C18 | C35 | O36 | 12.3° | 179.7° |
| C17 | C18 | C35 | C19 | 178.2° | 179.7° |
| C17 | C18 | C35 | O37 | 174.4° | 0.3° |
| C17 | C18 | C19 | C20 | 1.4° | 0.4° |
| C18 | C17 | C16 | H48 | 177.9° | 180.0° |
| C17 | C18 | C19 | H50 | 178.6° | 179.8° |
| C1 | C21 | C22 | H53 | 3.2° | 0.1° |
| C21 | C1 | N2 | H38 | 17.0° | 0.0° |
| O3 | C1 | C21 | H52 | 50.6° | 179.9° |
| O3 | C1 | N2 | H38 | 179.8° | 179.9° |
| C8 | C9 | C10 | H44 | 179.8° | 179.7° |
| N14 | C15 | C20 | C19 | 178.7° | 179.7° |
| N14 | C15 | C16 | H48 | 0.1° | 0.1° |
| N14 | C15 | C20 | H51 | 1.3° | 0.1° |
| C15 | C20 | C19 | C18 | 0.3° | 0.4° |
| C15 | C20 | C19 | H51 | 180.0° | 179.8° |
| C20 | C15 | N14 | H47 | 2.4° | 35.4° |
| C20 | C15 | C16 | H48 | 179.6° | 180.0° |
| C15 | C20 | C19 | H50 | 179.7° | 179.7° |
| O36 | C35 | C18 | O37 | 173.3° | 180.0° |
| O36 | C35 | C18 | C19 | 165.9° | 0.0° |
| O36 | C35 | O37 | H58 | 0.0° | 0.1° |
| C35 | C18 | C19 | C20 | 179.6° | 179.8° |
| C35 | C18 | C17 | H49 | 0.8° | 0.0° |
| C35 | C18 | C19 | H50 | 0.4° | 0.0° |
| C18 | C35 | O37 | H58 | 173.2° | 180.0° |
| C19 | C18 | C35 | O37 | 7.4° | 180.0° |
| C18 | C19 | C20 | H50 | 180.0° | 179.8° |
| C19 | C18 | C17 | H49 | 177.5° | 179.7° |
| C18 | C19 | C20 | H51 | 179.7° | 179.7° |
| H49 | C17 | C16 | H48 | 2.1° | 0.1° |
| H50 | C19 | C20 | H51 | 0.3° | 0.1° |
| H52 | C21 | C22 | H53 | 176.8° | 179.9° |
| H45 | C11 | C12 | H46 | 0.5° | 0.3° |
| H45 | C11 | C10 | H44 | 0.7° | 0.0° |
| H38 | N2 | C4 | H39 | 134.2° | 145.0° |
| H39 | C4 | C6 | H41 | 174.1° | 175.0° |
| H39 | C4 | C6 | H40 | 66.7° | 65.0° |
| H42 | C8 | C9 | H43 | 1.4° | 0.0° |
| H43 | C9 | C10 | H44 | 0.3° | 0.3° |
| H54 | C25 | C26 | H55 | 0.7° | 0.0° |
