EXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N12 | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | N11 | sing | 1.36Å | 1.27Å | Aromatic |
| O17 | C16 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C3 | sing | 1.47Å | 1.48Å | |
| N4 | C14 | sing | 1.35Å | 1.36Å | |
| C5 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.39Å | |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.57Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| O22 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | C21 | sing | 1.53Å | 1.57Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| O13 | H20 | sing | 0.97Å | 0.95Å | |
| O17 | H21 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N12 | C1 | 106.6° | 109.7° |
| N12 | C8 | C7 | 131.7° | 133.6° |
| N12 | C8 | C9 | 106.9° | 106.9° |
| N12 | C1 | C2 | 124.3° | 125.0° |
| N12 | C1 | N11 | 111.4° | 110.1° |
| C8 | C7 | C6 | 117.7° | 120.0° |
| C7 | C8 | C9 | 121.2° | 119.5° |
| C8 | C7 | H17 | 121.2° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.7° |
| C7 | C6 | H16 | 119.7° | 119.6° |
| C6 | C7 | H17 | 121.2° | 120.0° |
| C8 | C9 | N11 | 105.2° | 106.1° |
| C8 | C9 | C10 | 122.0° | 119.8° |
| C1 | C2 | C3 | 109.0° | 109.4° |
| C2 | C1 | N11 | 124.2° | 124.9° |
| C1 | C2 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C2 | C3 | N4 | 112.4° | 109.5° |
| C3 | C2 | H1 | 109.6° | 109.5° |
| C3 | C2 | H2 | 109.6° | 109.4° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.8° | 109.5° |
| C1 | N11 | C9 | 109.8° | 107.3° |
| C1 | N11 | H18 | 125.1° | 126.3° |
| O17 | C16 | C14 | 110.3° | 109.4° |
| O17 | C16 | C18 | 112.2° | 109.5° |
| O17 | C16 | H5 | 107.5° | 109.5° |
| C16 | O17 | H21 | 109.5° | 114.1° |
| C6 | C5 | C10 | 120.7° | 120.4° |
| C6 | C5 | H15 | 119.6° | 119.8° |
| C5 | C6 | H16 | 119.7° | 119.7° |
| N11 | C9 | C10 | 132.7° | 134.1° |
| C9 | N11 | H18 | 125.1° | 126.4° |
| C9 | C10 | C5 | 117.7° | 119.6° |
| C9 | C10 | O13 | 119.9° | 120.2° |
| C3 | N4 | C14 | 123.6° | 120.0° |
| N4 | C3 | H3 | 108.7° | 109.5° |
| N4 | C3 | H4 | 108.7° | 109.4° |
| C3 | N4 | H14 | 118.2° | 119.9° |
| N4 | C14 | C16 | 120.3° | 120.0° |
| N4 | C14 | O15 | 122.9° | 120.0° |
| C14 | N4 | H14 | 118.2° | 120.1° |
| C5 | C10 | O13 | 122.3° | 120.2° |
| C10 | C5 | H15 | 119.7° | 119.8° |
| C10 | O13 | H20 | 109.5° | 114.0° |
| C14 | C16 | C18 | 113.8° | 109.5° |
| C16 | C14 | O15 | 116.8° | 120.1° |
| C14 | C16 | H5 | 106.5° | 109.5° |
| C16 | C18 | C20 | 110.7° | 109.5° |
| C16 | C18 | C19 | 111.5° | 109.4° |
| C16 | C18 | C21 | 111.3° | 109.4° |
| C18 | C16 | H5 | 106.0° | 109.5° |
| O22 | C20 | C18 | 111.5° | 109.5° |
| O22 | C20 | H9 | 109.0° | 109.4° |
| O22 | C20 | H10 | 108.9° | 109.5° |
| C20 | O22 | H22 | 109.5° | 114.0° |
| C20 | C18 | C19 | 105.9° | 109.4° |
| C20 | C18 | C21 | 108.7° | 109.5° |
| C18 | C20 | H9 | 108.9° | 109.5° |
| C18 | C20 | H10 | 109.0° | 109.5° |
| C19 | C18 | C21 | 108.6° | 109.5° |
| C18 | C19 | H6 | 109.5° | 109.5° |
| C18 | C19 | H7 | 109.5° | 109.5° |
| C18 | C19 | H8 | 109.5° | 109.4° |
| C18 | C21 | H11 | 109.5° | 109.6° |
| C18 | C21 | H12 | 109.5° | 109.5° |
| C18 | C21 | H13 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H8 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C8 | C7 | C9 | 175.3° | 179.6° |
| N12 | C8 | C7 | C6 | 176.5° | 179.6° |
| C8 | N12 | C1 | C2 | 177.4° | 179.8° |
| C8 | N12 | C1 | N11 | 1.1° | 0.0° |
| N12 | C8 | C9 | N11 | 3.8° | 0.3° |
| N12 | C8 | C9 | C10 | 179.7° | 179.6° |
| N12 | C8 | C7 | H17 | 3.5° | 0.4° |
| C1 | N12 | C8 | C7 | 178.9° | 179.8° |
| C1 | N12 | C8 | C9 | 3.1° | 0.2° |
| N12 | C1 | C2 | N11 | 175.8° | 179.7° |
| N12 | C1 | C2 | C3 | 91.4° | 55.3° |
| N12 | C1 | N11 | C9 | 1.3° | 0.2° |
| N12 | C1 | C2 | H1 | 148.6° | 64.7° |
| N12 | C1 | C2 | H2 | 28.5° | 175.3° |
| N12 | C1 | N11 | H18 | 178.7° | 179.7° |
| C8 | C7 | C6 | H17 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | C9 | N11 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 3.3° | 0.1° |
| C8 | C7 | C6 | H16 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.1° |
| C7 | C6 | C5 | H16 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.5° | 0.0° |
| C7 | C6 | C5 | H15 | 179.5° | 180.0° |
| C8 | C9 | N11 | C1 | 3.2° | 0.3° |
| C8 | C9 | N11 | C10 | 176.0° | 179.9° |
| C8 | C9 | C10 | C5 | 3.4° | 0.1° |
| C8 | C9 | C10 | O13 | 179.8° | 180.0° |
| C9 | C8 | C7 | H17 | 178.8° | 180.0° |
| C8 | C9 | N11 | H18 | 176.8° | 179.6° |
| C1 | C2 | C3 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | H2 | 119.9° | 120.0° |
| C2 | C1 | N11 | C9 | 174.9° | 179.9° |
| C1 | C2 | C3 | N4 | 61.5° | 180.0° |
| C1 | C2 | H1 | H2 | 120.2° | 120.1° |
| C1 | C2 | C3 | H3 | 58.9° | 60.0° |
| C1 | C2 | C3 | H4 | 178.1° | 60.0° |
| C2 | C1 | N11 | H18 | 5.1° | 0.0° |
| C3 | C2 | C1 | N11 | 84.4° | 124.9° |
| C2 | C3 | N4 | H3 | 120.4° | 120.0° |
| C2 | C3 | N4 | H4 | 120.5° | 120.0° |
| C2 | C3 | N4 | C14 | 95.4° | 180.0° |
| C3 | C2 | H1 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | H4 | 118.7° | 120.0° |
| C2 | C3 | N4 | H14 | 84.6° | 0.0° |
| C1 | N11 | C9 | H18 | 180.0° | 179.9° |
| C1 | N11 | C9 | C10 | 179.2° | 179.6° |
| N11 | C1 | C2 | H1 | 35.6° | 115.1° |
| N11 | C1 | C2 | H2 | 155.7° | 5.0° |
| O17 | C16 | C14 | N4 | 28.9° | 171.9° |
| O17 | C16 | C14 | C18 | 127.2° | 120.0° |
| O17 | C16 | C14 | H5 | 116.4° | 120.0° |
| O17 | C16 | C18 | H5 | 117.1° | 120.0° |
| O17 | C16 | C14 | O15 | 152.9° | 8.1° |
| O17 | C16 | C18 | C20 | 46.1° | 65.8° |
| O17 | C16 | C18 | C19 | 71.6° | 174.3° |
| O17 | C16 | C18 | C21 | 167.0° | 54.3° |
| C6 | C5 | C10 | C9 | 1.5° | 0.0° |
| C6 | C5 | C10 | H15 | 180.0° | 180.0° |
| C6 | C5 | C10 | O13 | 178.2° | 179.9° |
| C5 | C6 | C7 | H17 | 179.4° | 180.0° |
| N11 | C9 | C10 | C5 | 178.9° | 180.0° |
| N11 | C9 | C10 | O13 | 4.3° | 0.1° |
| C9 | C10 | C5 | O13 | 176.7° | 179.9° |
| C9 | C10 | C5 | H15 | 178.5° | 180.0° |
| C10 | C9 | N11 | H18 | 0.8° | 0.5° |
| C9 | C10 | O13 | H20 | 180.0° | 90.1° |
| C3 | N4 | C14 | H14 | 180.0° | 179.9° |
| C3 | N4 | C14 | C16 | 178.4° | 175.6° |
| C3 | N4 | C14 | O15 | 0.4° | 4.4° |
| N4 | C3 | C2 | H1 | 178.6° | 60.0° |
| N4 | C3 | C2 | H2 | 58.5° | 60.0° |
| N4 | C3 | H3 | H4 | 118.6° | 120.0° |
| N4 | C14 | C16 | O15 | 178.2° | 180.0° |
| N4 | C14 | C16 | C18 | 98.2° | 68.2° |
| C14 | N4 | C3 | H3 | 25.1° | 60.0° |
| C14 | N4 | C3 | H4 | 144.2° | 60.0° |
| N4 | C14 | C16 | H5 | 145.3° | 51.9° |
| C10 | C5 | C6 | H16 | 179.5° | 179.9° |
| C5 | C10 | O13 | H20 | 3.4° | 90.0° |
| O13 | C10 | C5 | H15 | 1.8° | 0.1° |
| C14 | C16 | C18 | H5 | 116.7° | 120.1° |
| C14 | C16 | C18 | C20 | 172.2° | 54.2° |
| C14 | C16 | C18 | C19 | 54.6° | 65.8° |
| C14 | C16 | C18 | C21 | 66.8° | 174.3° |
| C16 | C14 | N4 | H14 | 1.6° | 4.5° |
| C14 | C16 | O17 | H21 | 180.0° | 60.0° |
| C18 | C16 | C14 | O15 | 79.9° | 111.8° |
| C16 | C18 | C20 | O22 | 64.2° | 180.0° |
| C16 | C18 | C20 | C19 | 121.0° | 119.9° |
| C16 | C18 | C20 | C21 | 122.5° | 120.0° |
| C16 | C18 | C19 | C21 | 123.0° | 120.0° |
| C16 | C18 | C19 | H6 | 180.0° | 66.4° |
| C16 | C18 | C19 | H7 | 60.0° | 173.6° |
| C16 | C18 | C19 | H8 | 60.0° | 53.6° |
| C16 | C18 | C20 | H9 | 56.1° | 60.0° |
| C16 | C18 | C20 | H10 | 175.5° | 60.1° |
| C16 | C18 | C21 | H11 | 180.0° | 63.4° |
| C16 | C18 | C21 | H12 | 60.0° | 176.6° |
| C16 | C18 | C21 | H13 | 60.0° | 56.6° |
| C18 | C16 | O17 | H21 | 52.0° | 60.0° |
| O15 | C14 | C16 | H5 | 36.5° | 128.1° |
| O15 | C14 | N4 | H14 | 179.7° | 175.5° |
| O22 | C20 | C18 | H9 | 120.3° | 120.0° |
| O22 | C20 | C18 | H10 | 120.3° | 120.0° |
| O22 | C20 | C18 | C19 | 174.8° | 60.0° |
| O22 | C20 | C18 | C21 | 58.3° | 60.0° |
| O22 | C20 | H9 | H10 | 119.0° | 120.0° |
| C20 | C18 | C19 | C21 | 116.5° | 120.1° |
| C20 | C18 | C16 | H5 | 71.0° | 174.2° |
| C20 | C18 | C19 | H6 | 59.5° | 53.6° |
| C20 | C18 | C19 | H7 | 179.5° | 66.5° |
| C20 | C18 | C19 | H8 | 60.5° | 173.6° |
| C18 | C20 | H9 | H10 | 119.1° | 120.0° |
| C20 | C18 | C21 | H11 | 57.8° | 176.6° |
| C20 | C18 | C21 | H12 | 62.1° | 56.5° |
| C20 | C18 | C21 | H13 | 177.8° | 63.4° |
| C18 | C20 | O22 | H22 | 180.0° | 180.0° |
| C19 | C18 | C16 | H5 | 171.3° | 54.3° |
| C18 | C19 | H6 | H7 | 120.0° | 120.0° |
| C18 | C19 | H6 | H8 | 120.0° | 120.0° |
| C18 | C19 | H7 | H8 | 120.0° | 119.9° |
| C19 | C18 | C20 | H9 | 65.0° | 59.9° |
| C19 | C18 | C20 | H10 | 54.5° | 180.0° |
| C19 | C18 | C21 | H11 | 56.9° | 56.6° |
| C19 | C18 | C21 | H12 | 176.9° | 63.5° |
| C19 | C18 | C21 | H13 | 63.1° | 176.6° |
| C21 | C18 | C16 | H5 | 49.9° | 65.7° |
| C21 | C18 | C19 | H6 | 57.0° | 173.7° |
| C21 | C18 | C19 | H7 | 63.0° | 53.6° |
| C21 | C18 | C19 | H8 | 177.0° | 66.3° |
| C21 | C18 | C20 | H9 | 178.5° | 180.0° |
| C21 | C18 | C20 | H10 | 62.0° | 60.0° |
| C18 | C21 | H11 | H12 | 120.0° | 120.1° |
| C18 | C21 | H11 | H13 | 120.0° | 120.1° |
| C18 | C21 | H12 | H13 | 120.0° | 120.0° |
| H1 | C2 | C3 | H3 | 61.0° | 180.0° |
| H1 | C2 | C3 | H4 | 58.2° | 60.0° |
| H2 | C2 | C3 | H3 | 178.9° | 60.0° |
| H2 | C2 | C3 | H4 | 62.0° | 180.0° |
| H3 | C3 | N4 | H14 | 155.0° | 120.1° |
| H4 | C3 | N4 | H14 | 35.9° | 120.0° |
| H5 | C16 | O17 | H21 | 64.2° | 180.0° |
| H6 | C19 | H7 | H8 | 120.0° | 120.0° |
| H9 | C20 | O22 | H22 | 59.7° | 60.0° |
| H10 | C20 | O22 | H22 | 59.7° | 60.0° |
| H11 | C21 | H12 | H13 | 120.0° | 119.9° |
| H15 | C5 | C6 | H16 | 0.5° | 0.1° |
| H16 | C6 | C7 | H17 | 0.6° | 0.0° |
