IG1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C1 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| C2 | N11 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | N10 | sing | 1.39Å | 1.40Å | |
| C4 | N10 | sing | 1.35Å | 1.35Å | |
| C4 | O16 | doub | 1.22Å | 1.22Å | |
| N5 | N9 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | O17 | doub | 1.22Å | 1.24Å | |
| C7 | N14 | sing | 1.35Å | 1.36Å | |
| C8 | C15 | sing | 1.48Å | 1.49Å | |
| N9 | C22 | sing | 1.46Å | 1.49Å | |
| N11 | N12 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C23 | sing | 1.46Å | 1.47Å | |
| N12 | C13 | doub | 1.31Å | 1.31Å | Aromatic |
| N14 | C20 | sing | 1.48Å | 1.48Å | |
| N14 | C21 | sing | 1.48Å | 1.48Å | |
| C15 | N18 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| N18 | C24 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.54Å | 1.54Å | |
| C19 | C21 | sing | 1.54Å | 1.55Å | |
| C24 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 130.0° | 126.4° |
| C2 | C1 | C13 | 106.7° | 107.2° |
| C1 | C2 | C4 | 130.4° | 126.6° |
| C1 | C2 | N11 | 106.2° | 107.0° |
| C7 | C1 | C13 | 123.3° | 126.5° |
| C1 | C7 | O17 | 123.0° | 120.0° |
| C1 | C7 | N14 | 119.3° | 120.0° |
| C1 | C13 | N12 | 108.8° | 108.6° |
| C1 | C13 | H1 | 125.6° | 125.7° |
| C4 | C2 | N11 | 123.4° | 126.5° |
| C2 | C4 | N10 | 119.2° | 120.0° |
| C2 | C4 | O16 | 121.4° | 120.0° |
| C2 | N11 | N12 | 109.0° | 108.2° |
| C2 | N11 | C23 | 124.0° | 125.9° |
| C6 | C3 | N9 | 108.5° | 107.7° |
| C6 | C3 | N10 | 129.5° | 126.2° |
| C3 | C6 | C8 | 106.4° | 107.8° |
| C3 | C6 | H18 | 126.8° | 126.1° |
| N9 | C3 | N10 | 121.9° | 126.2° |
| C3 | N9 | N5 | 106.6° | 108.0° |
| C3 | N9 | C22 | 128.3° | 126.0° |
| C3 | N10 | C4 | 127.4° | 120.0° |
| C3 | N10 | H19 | 116.3° | 120.0° |
| N10 | C4 | O16 | 119.4° | 120.0° |
| C4 | N10 | H19 | 116.3° | 120.0° |
| N9 | N5 | C8 | 109.8° | 108.3° |
| N5 | N9 | C22 | 125.2° | 126.0° |
| N5 | C8 | C6 | 108.7° | 108.2° |
| N5 | C8 | C15 | 119.5° | 125.9° |
| C6 | C8 | C15 | 131.4° | 125.9° |
| C8 | C6 | H18 | 126.8° | 126.1° |
| O17 | C7 | N14 | 117.7° | 120.0° |
| C7 | N14 | C20 | 135.4° | 134.5° |
| C7 | N14 | C21 | 136.5° | 134.5° |
| C8 | C15 | N18 | 120.5° | 119.8° |
| C8 | C15 | C25 | 117.9° | 119.7° |
| N9 | C22 | H8 | 109.5° | 109.4° |
| N9 | C22 | H9 | 109.5° | 109.5° |
| N9 | C22 | H10 | 109.5° | 109.5° |
| N12 | N11 | C23 | 126.8° | 125.9° |
| N11 | N12 | C13 | 109.4° | 109.1° |
| N11 | C23 | H11 | 109.5° | 109.5° |
| N11 | C23 | H12 | 109.5° | 109.5° |
| N11 | C23 | H13 | 109.5° | 109.5° |
| N12 | C13 | H1 | 125.6° | 125.7° |
| C20 | N14 | C21 | 88.1° | 91.0° |
| N14 | C20 | C19 | 89.0° | 86.1° |
| N14 | C20 | H4 | 114.3° | 113.7° |
| N14 | C20 | H5 | 114.4° | 113.9° |
| N14 | C21 | C19 | 88.6° | 86.1° |
| N14 | C21 | H6 | 114.4° | 113.8° |
| N14 | C21 | H7 | 114.4° | 113.9° |
| N18 | C15 | C25 | 121.2° | 120.6° |
| C15 | N18 | C24 | 121.8° | 121.6° |
| C15 | C25 | C27 | 118.6° | 119.0° |
| C15 | C25 | H15 | 120.7° | 120.5° |
| N18 | C24 | C26 | 119.5° | 120.9° |
| N18 | C24 | H14 | 120.3° | 119.5° |
| C20 | C19 | C21 | 83.5° | 86.3° |
| C20 | C19 | H2 | 115.5° | 113.7° |
| C20 | C19 | H3 | 115.5° | 113.7° |
| C19 | C20 | H4 | 114.3° | 113.7° |
| C19 | C20 | H5 | 114.3° | 113.8° |
| C21 | C19 | H2 | 115.5° | 113.8° |
| C21 | C19 | H3 | 115.5° | 113.7° |
| C19 | C21 | H6 | 114.4° | 113.7° |
| C19 | C21 | H7 | 114.4° | 113.7° |
| C24 | C26 | C27 | 120.8° | 119.4° |
| C26 | C24 | H14 | 120.3° | 119.6° |
| C24 | C26 | H16 | 119.6° | 120.3° |
| C25 | C27 | C26 | 118.1° | 118.5° |
| C27 | C25 | H15 | 120.7° | 120.4° |
| C25 | C27 | H17 | 120.9° | 120.7° |
| C27 | C26 | H16 | 119.6° | 120.2° |
| C26 | C27 | H17 | 120.9° | 120.8° |
| H2 | C19 | H3 | 109.5° | 113.0° |
| H4 | C20 | H5 | 109.4° | 113.0° |
| H6 | C21 | H7 | 109.5° | 113.0° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.4° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.4° |
| H12 | C23 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | C13 | 179.3° | 180.0° |
| C1 | C2 | C4 | N11 | 178.5° | 180.0° |
| C1 | C2 | C4 | N10 | 28.4° | 99.9° |
| C1 | C2 | C4 | O16 | 152.8° | 80.1° |
| C2 | C1 | C7 | O17 | 32.3° | 0.0° |
| C2 | C1 | C7 | N14 | 148.0° | 180.0° |
| C1 | C2 | N11 | N12 | 1.2° | 0.3° |
| C1 | C2 | N11 | C23 | 174.0° | 180.0° |
| C2 | C1 | C13 | N12 | 0.3° | 0.3° |
| C2 | C1 | C13 | H1 | 179.7° | 180.0° |
| C7 | C1 | C2 | C4 | 1.2° | 0.0° |
| C7 | C1 | C2 | N11 | 179.9° | 180.0° |
| C1 | C7 | O17 | N14 | 179.7° | 180.0° |
| C7 | C1 | C13 | N12 | 179.2° | 179.8° |
| C1 | C7 | N14 | C20 | 178.5° | 180.0° |
| C1 | C7 | N14 | C21 | 2.4° | 0.0° |
| C7 | C1 | C13 | H1 | 0.8° | 0.0° |
| C13 | C1 | C2 | C4 | 179.3° | 180.0° |
| C13 | C1 | C2 | N11 | 0.6° | 0.0° |
| C13 | C1 | C7 | O17 | 147.1° | 180.0° |
| C13 | C1 | C7 | N14 | 32.6° | 0.0° |
| C1 | C13 | N12 | N11 | 1.0° | 0.4° |
| C1 | C13 | N12 | H1 | 180.0° | 179.7° |
| C2 | C4 | N10 | C3 | 178.8° | 174.8° |
| C2 | C4 | N10 | O16 | 178.8° | 180.0° |
| C4 | C2 | N11 | N12 | 179.9° | 179.8° |
| C4 | C2 | N11 | C23 | 4.9° | 0.0° |
| C2 | C4 | N10 | H19 | 1.2° | 5.2° |
| N11 | C2 | C4 | N10 | 153.1° | 80.1° |
| N11 | C2 | C4 | O16 | 25.7° | 99.9° |
| C2 | N11 | N12 | C23 | 175.0° | 179.7° |
| C2 | N11 | N12 | C13 | 1.5° | 0.4° |
| C2 | N11 | C23 | H11 | 174.3° | 84.9° |
| C2 | N11 | C23 | H12 | 54.3° | 155.0° |
| C2 | N11 | C23 | H13 | 65.7° | 35.0° |
| C6 | C3 | N9 | N10 | 177.2° | 179.7° |
| C6 | C3 | N10 | C4 | 11.2° | 0.1° |
| C6 | C3 | N9 | N5 | 1.5° | 0.0° |
| C3 | C6 | C8 | N5 | 2.5° | 0.0° |
| C3 | C6 | C8 | H18 | 180.0° | 180.0° |
| C3 | C6 | C8 | C15 | 174.6° | 180.0° |
| C6 | C3 | N9 | C22 | 178.5° | 179.9° |
| C6 | C3 | N10 | H19 | 168.8° | 180.0° |
| N9 | C3 | N10 | C4 | 172.3° | 179.8° |
| C3 | N9 | N5 | C22 | 180.0° | 179.9° |
| C3 | N9 | N5 | C8 | 0.1° | 0.0° |
| N9 | C3 | C6 | C8 | 2.4° | 0.0° |
| C3 | N9 | C22 | H8 | 180.0° | 90.0° |
| C3 | N9 | C22 | H9 | 60.0° | 150.0° |
| C3 | N9 | C22 | H10 | 60.0° | 29.9° |
| N9 | C3 | C6 | H18 | 177.6° | 180.0° |
| N9 | C3 | N10 | H19 | 7.7° | 0.3° |
| C3 | N10 | C4 | H19 | 180.0° | 180.0° |
| C3 | N10 | C4 | O16 | 2.3° | 5.2° |
| N10 | C3 | N9 | N5 | 178.6° | 179.7° |
| N10 | C3 | C6 | C8 | 179.3° | 179.7° |
| N10 | C3 | N9 | C22 | 1.4° | 0.2° |
| N10 | C3 | C6 | H18 | 0.7° | 0.3° |
| O16 | C4 | N10 | H19 | 177.6° | 174.8° |
| N9 | N5 | C8 | C6 | 1.7° | 0.0° |
| N9 | N5 | C8 | C15 | 174.8° | 180.0° |
| N5 | N9 | C22 | H8 | 0.0° | 90.1° |
| N5 | N9 | C22 | H9 | 120.0° | 29.9° |
| N5 | N9 | C22 | H10 | 120.0° | 150.0° |
| N5 | C8 | C6 | C15 | 172.1° | 180.0° |
| C8 | N5 | N9 | C22 | 179.8° | 179.9° |
| N5 | C8 | C15 | N18 | 162.7° | 180.0° |
| N5 | C8 | C15 | C25 | 9.8° | 0.3° |
| N5 | C8 | C6 | H18 | 177.4° | 180.0° |
| C6 | C8 | C15 | N18 | 8.6° | 0.0° |
| C6 | C8 | C15 | C25 | 178.8° | 179.7° |
| O17 | C7 | N14 | C20 | 1.7° | 0.0° |
| O17 | C7 | N14 | C21 | 177.8° | 180.0° |
| C7 | N14 | C20 | C21 | 177.3° | 180.0° |
| C7 | N14 | C20 | C19 | 152.2° | 155.4° |
| C7 | N14 | C21 | C19 | 152.4° | 155.4° |
| C7 | N14 | C20 | H4 | 91.4° | 41.1° |
| C7 | N14 | C20 | H5 | 35.9° | 90.2° |
| C7 | N14 | C21 | H6 | 36.1° | 90.3° |
| C7 | N14 | C21 | H7 | 91.3° | 41.1° |
| C8 | C15 | N18 | C25 | 172.3° | 179.7° |
| C8 | C15 | N18 | C24 | 176.1° | 179.7° |
| C8 | C15 | C25 | C27 | 176.4° | 179.7° |
| C8 | C15 | C25 | H15 | 3.7° | 0.3° |
| C15 | C8 | C6 | H18 | 5.3° | 0.0° |
| N9 | C22 | H8 | H9 | 120.0° | 120.0° |
| N9 | C22 | H8 | H10 | 120.0° | 120.0° |
| N9 | C22 | H9 | H10 | 120.0° | 120.1° |
| N11 | N12 | C13 | H1 | 179.0° | 179.9° |
| N12 | N11 | C23 | H11 | 0.0° | 94.7° |
| N12 | N11 | C23 | H12 | 120.0° | 25.3° |
| N12 | N11 | C23 | H13 | 120.0° | 145.3° |
| C23 | N11 | N12 | C13 | 173.6° | 179.8° |
| N11 | C23 | H11 | H12 | 120.0° | 120.1° |
| N11 | C23 | H11 | H13 | 120.0° | 120.0° |
| N11 | C23 | H12 | H13 | 120.0° | 120.0° |
| N14 | C20 | C19 | H4 | 116.4° | 114.3° |
| N14 | C20 | C19 | H5 | 116.4° | 114.5° |
| C20 | N14 | C21 | C19 | 24.9° | 24.7° |
| N14 | C20 | C19 | H2 | 139.2° | 138.0° |
| N14 | C20 | C19 | H3 | 91.2° | 90.7° |
| N14 | C20 | H4 | H5 | 129.8° | 131.8° |
| C20 | N14 | C21 | H6 | 141.2° | 89.6° |
| C20 | N14 | C21 | H7 | 91.4° | 138.9° |
| N14 | C21 | C19 | H6 | 116.3° | 114.3° |
| N14 | C21 | C19 | H7 | 116.3° | 114.4° |
| N14 | C21 | C19 | H2 | 139.3° | 137.9° |
| N14 | C21 | C19 | H3 | 91.2° | 90.7° |
| C21 | N14 | C20 | H4 | 91.3° | 138.9° |
| C21 | N14 | C20 | H5 | 141.4° | 89.7° |
| N14 | C21 | H6 | H7 | 129.9° | 131.9° |
| C15 | N18 | C24 | C26 | 2.0° | 0.0° |
| N18 | C15 | C25 | C27 | 3.9° | 0.0° |
| C15 | N18 | C24 | H14 | 178.0° | 180.0° |
| N18 | C15 | C25 | H15 | 176.1° | 180.0° |
| C25 | C15 | N18 | C24 | 3.9° | 0.0° |
| C15 | C25 | C27 | H15 | 180.0° | 180.0° |
| C15 | C25 | C27 | C26 | 2.2° | 0.0° |
| C15 | C25 | C27 | H17 | 177.8° | 180.0° |
| N18 | C24 | C26 | H14 | 180.0° | 180.0° |
| N18 | C24 | C26 | C27 | 0.3° | 0.0° |
| N18 | C24 | C26 | H16 | 179.7° | 180.0° |
| C20 | C19 | C21 | H2 | 115.2° | 114.3° |
| C20 | C19 | C21 | H3 | 115.2° | 114.3° |
| C20 | C19 | H2 | H3 | 132.5° | 131.7° |
| C19 | C20 | H4 | H5 | 129.7° | 131.7° |
| C20 | C19 | C21 | H6 | 140.3° | 90.7° |
| C20 | C19 | C21 | H7 | 92.2° | 138.0° |
| C21 | C19 | H2 | H3 | 132.4° | 131.7° |
| C21 | C19 | C20 | H4 | 92.4° | 137.9° |
| C21 | C19 | C20 | H5 | 140.4° | 90.8° |
| C19 | C21 | H6 | H7 | 129.9° | 131.6° |
| C24 | C26 | C27 | C25 | 0.4° | 0.0° |
| C24 | C26 | C27 | H16 | 180.0° | 180.0° |
| C24 | C26 | C27 | H17 | 179.5° | 180.0° |
| C25 | C27 | C26 | H17 | 180.0° | 180.0° |
| C25 | C27 | C26 | H16 | 179.6° | 180.0° |
| C27 | C26 | C24 | H14 | 179.8° | 180.0° |
| C26 | C27 | C25 | H15 | 177.9° | 180.0° |
| H2 | C19 | C20 | H4 | 22.8° | 107.7° |
| H2 | C19 | C20 | H5 | 104.4° | 23.5° |
| H2 | C19 | C21 | H6 | 104.5° | 23.6° |
| H2 | C19 | C21 | H7 | 23.0° | 107.6° |
| H3 | C19 | C20 | H4 | 152.4° | 23.6° |
| H3 | C19 | C20 | H5 | 25.1° | 154.9° |
| H3 | C19 | C21 | H6 | 25.0° | 155.0° |
| H3 | C19 | C21 | H7 | 152.5° | 23.7° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H11 | C23 | H12 | H13 | 120.0° | 119.9° |
| H14 | C24 | C26 | H16 | 0.3° | 0.0° |
| H15 | C25 | C27 | H17 | 2.2° | 0.1° |
| H16 | C26 | C27 | H17 | 0.5° | 0.0° |
