EXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.52Å | 1.47Å | |
| C3 | N4 | sing | 1.35Å | 1.33Å | |
| N23 | C15 | trip | 1.14Å | 1.15Å | |
| C2 | C1 | sing | 1.52Å | 1.36Å | |
| N7 | N4 | sing | 1.40Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.29Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C16 | sing | 1.51Å | 1.55Å | |
| C13 | N12 | sing | 1.47Å | 1.47Å | |
| C8 | N12 | sing | 1.39Å | 1.30Å | |
| C8 | N9 | sing | 1.33Å | 1.44Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.51Å | |
| C1 | N6 | doub | 1.29Å | 1.32Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.31Å | |
| C5 | N9 | doub | 1.33Å | 1.26Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C3 | C2 | 125.3° | 121.3° |
| O11 | C3 | N4 | 121.6° | 121.3° |
| C2 | C3 | N4 | 113.1° | 117.4° |
| C3 | C2 | C1 | 118.8° | 116.2° |
| C3 | C2 | H1 | 107.1° | 108.2° |
| C3 | C2 | H2 | 107.1° | 108.0° |
| C3 | N4 | N7 | 130.1° | 131.6° |
| C3 | N4 | C5 | 125.4° | 121.6° |
| N23 | C15 | C14 | 178.5° | 180.0° |
| C2 | C1 | C10 | 120.6° | 120.7° |
| C2 | C1 | N6 | 122.8° | 118.5° |
| C1 | C2 | H1 | 107.1° | 108.1° |
| C1 | C2 | H2 | 107.1° | 108.1° |
| N4 | N7 | C8 | 109.3° | 106.8° |
| N7 | N4 | C5 | 104.4° | 106.8° |
| N7 | C8 | N12 | 127.1° | 125.3° |
| N7 | C8 | N9 | 105.9° | 109.4° |
| C20 | C21 | C16 | 121.5° | 120.0° |
| C21 | C20 | C19 | 118.9° | 120.0° |
| C21 | C20 | H8 | 120.6° | 120.0° |
| C20 | C21 | H9 | 119.3° | 120.0° |
| C21 | C16 | C13 | 119.9° | 120.0° |
| C21 | C16 | C17 | 119.1° | 120.0° |
| C16 | C21 | H9 | 119.3° | 120.0° |
| N4 | C5 | N6 | 120.8° | 123.0° |
| N4 | C5 | N9 | 111.1° | 107.1° |
| C15 | C14 | C13 | 111.7° | 109.5° |
| C15 | C14 | H4 | 108.9° | 109.4° |
| C15 | C14 | H5 | 108.9° | 109.5° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | H7 | 120.1° | 120.0° |
| C19 | C20 | H8 | 120.5° | 120.0° |
| C14 | C13 | C16 | 110.0° | 109.5° |
| C14 | C13 | N12 | 107.5° | 109.5° |
| C14 | C13 | H3 | 108.6° | 109.5° |
| C13 | C14 | H4 | 108.9° | 109.5° |
| C13 | C14 | H5 | 108.9° | 109.5° |
| C16 | C13 | N12 | 112.4° | 109.5° |
| C13 | C16 | C17 | 121.0° | 120.0° |
| C16 | C13 | H3 | 108.6° | 109.4° |
| C13 | N12 | C8 | 122.9° | 120.0° |
| N12 | C13 | H3 | 109.6° | 109.5° |
| C13 | N12 | H13 | 106.0° | 120.0° |
| N12 | C8 | N9 | 127.0° | 125.4° |
| C8 | N12 | H13 | 106.0° | 120.0° |
| C8 | N9 | C5 | 109.1° | 109.9° |
| C10 | C1 | N6 | 116.6° | 120.8° |
| C1 | C10 | H10 | 109.5° | 109.5° |
| C1 | C10 | H11 | 109.5° | 109.5° |
| C1 | C10 | H12 | 109.5° | 109.5° |
| C1 | N6 | C5 | 119.0° | 123.3° |
| C16 | C17 | C18 | 119.0° | 120.0° |
| C16 | C17 | H6 | 120.5° | 120.0° |
| N6 | C5 | N9 | 128.0° | 129.9° |
| C19 | C18 | C17 | 121.6° | 120.0° |
| C19 | C18 | CL | 119.6° | 120.1° |
| C18 | C19 | H7 | 120.1° | 120.0° |
| C17 | C18 | CL | 118.8° | 120.0° |
| C18 | C17 | H6 | 120.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 108.0° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C3 | C2 | N4 | 178.3° | 179.9° |
| O11 | C3 | C2 | C1 | 179.0° | 179.9° |
| O11 | C3 | N4 | N7 | 3.2° | 0.1° |
| O11 | C3 | N4 | C5 | 178.8° | 179.9° |
| O11 | C3 | C2 | H1 | 57.6° | 58.2° |
| O11 | C3 | C2 | H2 | 59.7° | 58.4° |
| C3 | C2 | C1 | H1 | 121.3° | 121.8° |
| C3 | C2 | C1 | H2 | 121.3° | 121.5° |
| C2 | C3 | N4 | N7 | 178.4° | 180.0° |
| C2 | C3 | N4 | C5 | 2.8° | 0.1° |
| C3 | C2 | C1 | C10 | 177.8° | 180.0° |
| C3 | C2 | C1 | N6 | 3.0° | 0.3° |
| C3 | C2 | H1 | H2 | 115.8° | 116.6° |
| N4 | C3 | C2 | C1 | 2.7° | 0.0° |
| C3 | N4 | N7 | C5 | 176.3° | 180.0° |
| C3 | N4 | N7 | C8 | 177.8° | 180.0° |
| C3 | N4 | C5 | N6 | 2.9° | 0.2° |
| C3 | N4 | C5 | N9 | 179.9° | 180.0° |
| N4 | C3 | C2 | H1 | 124.1° | 121.7° |
| N4 | C3 | C2 | H2 | 118.6° | 121.7° |
| N23 | C15 | C14 | C13 | 136.1° | 1.5° |
| N23 | C15 | C14 | H4 | 103.6° | 121.5° |
| N23 | C15 | C14 | H5 | 15.8° | 118.6° |
| C2 | C1 | C10 | N6 | 179.2° | 179.7° |
| C2 | C1 | N6 | C5 | 2.9° | 0.6° |
| C1 | C2 | H1 | H2 | 115.8° | 116.8° |
| C2 | C1 | C10 | H10 | 179.2° | 179.7° |
| C2 | C1 | C10 | H11 | 60.8° | 59.7° |
| C2 | C1 | C10 | H12 | 59.3° | 60.3° |
| N4 | N7 | C8 | N12 | 179.1° | 180.0° |
| N4 | N7 | C8 | N9 | 0.8° | 0.0° |
| N7 | N4 | C5 | N6 | 179.5° | 179.7° |
| N7 | N4 | C5 | N9 | 3.5° | 0.0° |
| C8 | N7 | N4 | C5 | 1.5° | 0.0° |
| N7 | C8 | N12 | C13 | 6.5° | 180.0° |
| N7 | C8 | N12 | N9 | 179.8° | 179.9° |
| N7 | C8 | N9 | C5 | 3.0° | 0.0° |
| N7 | C8 | N12 | H13 | 115.4° | 0.0° |
| C20 | C21 | C16 | H9 | 180.0° | 179.6° |
| C21 | C20 | C19 | H8 | 180.0° | 179.8° |
| C20 | C21 | C16 | C13 | 179.1° | 179.8° |
| C20 | C21 | C16 | C17 | 0.5° | 0.5° |
| C21 | C20 | C19 | C18 | 3.3° | 0.3° |
| C21 | C20 | C19 | H7 | 176.7° | 179.8° |
| C16 | C21 | C20 | C19 | 1.9° | 0.5° |
| C21 | C16 | C13 | C14 | 95.2° | 80.2° |
| C21 | C16 | C13 | C17 | 178.6° | 179.7° |
| C21 | C16 | C13 | N12 | 145.0° | 39.8° |
| C21 | C16 | C17 | C18 | 1.4° | 0.3° |
| C21 | C16 | C13 | H3 | 23.6° | 159.8° |
| C21 | C16 | C17 | H6 | 178.6° | 179.8° |
| C16 | C21 | C20 | H8 | 178.1° | 179.8° |
| N4 | C5 | N9 | C8 | 4.1° | 0.0° |
| N4 | C5 | N6 | C1 | 2.7° | 0.6° |
| N4 | C5 | N6 | N9 | 176.4° | 179.7° |
| C15 | C14 | C13 | H4 | 120.4° | 120.0° |
| C15 | C14 | C13 | H5 | 120.3° | 120.1° |
| C15 | C14 | C13 | C16 | 67.2° | 175.0° |
| C15 | C14 | C13 | N12 | 170.1° | 65.0° |
| C15 | C14 | C13 | H3 | 51.6° | 55.0° |
| C15 | C14 | H4 | H5 | 119.0° | 119.9° |
| C20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 2.4° | 0.1° |
| C20 | C19 | C18 | CL | 178.6° | 180.0° |
| C19 | C20 | C21 | H9 | 178.1° | 179.9° |
| C14 | C13 | C16 | N12 | 119.8° | 120.0° |
| C14 | C13 | C16 | H3 | 118.7° | 120.0° |
| C14 | C13 | N12 | H3 | 117.9° | 120.0° |
| C14 | C13 | N12 | C8 | 178.0° | 85.0° |
| C14 | C13 | C16 | C17 | 86.3° | 100.0° |
| C13 | C14 | H4 | H5 | 118.9° | 120.0° |
| C14 | C13 | N12 | H13 | 56.2° | 95.0° |
| C16 | C13 | N12 | H3 | 120.9° | 120.0° |
| C16 | C13 | N12 | C8 | 60.7° | 155.0° |
| C13 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C13 | C14 | H4 | 172.5° | 55.0° |
| C16 | C13 | C14 | H5 | 53.2° | 65.0° |
| C13 | C16 | C17 | H6 | 0.0° | 0.1° |
| C13 | C16 | C21 | H9 | 0.9° | 0.2° |
| C16 | C13 | N12 | H13 | 177.4° | 25.0° |
| C13 | N12 | C8 | H13 | 121.9° | 180.0° |
| C13 | N12 | C8 | N9 | 173.4° | 0.0° |
| N12 | C13 | C16 | C17 | 33.5° | 140.0° |
| N12 | C13 | C14 | H4 | 49.7° | 175.0° |
| N12 | C13 | C14 | H5 | 69.6° | 55.0° |
| N12 | C8 | N9 | C5 | 176.8° | 180.0° |
| C8 | N12 | C13 | H3 | 60.2° | 35.0° |
| C8 | N9 | C5 | N6 | 179.2° | 179.7° |
| N9 | C8 | N12 | H13 | 64.8° | 180.0° |
| C10 | C1 | N6 | C5 | 177.9° | 179.7° |
| C10 | C1 | C2 | H1 | 56.5° | 58.2° |
| C10 | C1 | C2 | H2 | 60.9° | 58.4° |
| C1 | C10 | H10 | H11 | 120.0° | 120.0° |
| C1 | C10 | H10 | H12 | 120.0° | 120.0° |
| C1 | C10 | H11 | H12 | 120.0° | 120.0° |
| C1 | N6 | C5 | N9 | 179.1° | 179.7° |
| N6 | C1 | C2 | H1 | 124.3° | 122.1° |
| N6 | C1 | C2 | H2 | 118.3° | 121.3° |
| N6 | C1 | C10 | H10 | 0.0° | 0.1° |
| N6 | C1 | C10 | H11 | 120.0° | 120.0° |
| N6 | C1 | C10 | H12 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | CL | 179.0° | 180.0° |
| C17 | C16 | C13 | H3 | 155.0° | 20.0° |
| C17 | C16 | C21 | H9 | 179.5° | 179.9° |
| C19 | C18 | C17 | CL | 179.0° | 180.0° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 176.7° | 180.0° |
| C17 | C18 | C19 | H7 | 177.6° | 180.0° |
| CL | C18 | C17 | H6 | 1.0° | 0.1° |
| CL | C18 | C19 | H7 | 1.4° | 0.0° |
| H3 | C13 | C14 | H4 | 68.8° | 65.0° |
| H3 | C13 | C14 | H5 | 171.9° | 175.1° |
| H3 | C13 | N12 | H13 | 61.7° | 145.0° |
| H7 | C19 | C20 | H8 | 3.3° | 0.0° |
| H8 | C20 | C21 | H9 | 1.8° | 0.2° |
| H10 | C10 | H11 | H12 | 119.9° | 119.9° |
