SYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N11 | sing | 1.39Å | 1.35Å | |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | S10 | sing | 1.81Å | 1.81Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| N14 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C15 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | C18 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| S10 | HS10 | sing | 1.34Å | 1.30Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.6° | 118.2° |
| C1 | C2 | N3 | 119.5° | 119.1° |
| C1 | C2 | N11 | 120.3° | 120.5° |
| C2 | C1 | H1 | 120.7° | 120.9° |
| C1 | C6 | N5 | 119.5° | 119.0° |
| C1 | C6 | N7 | 120.3° | 120.5° |
| C6 | C1 | H1 | 120.7° | 120.9° |
| N3 | C2 | N11 | 120.2° | 120.5° |
| C2 | N3 | C4 | 120.6° | 120.9° |
| C2 | N11 | C12 | 120.0° | 120.0° |
| C2 | N11 | HN11 | 106.1° | 120.0° |
| N3 | C4 | N5 | 121.2° | 121.9° |
| N3 | C4 | H4 | 119.4° | 119.0° |
| C4 | N5 | C6 | 120.6° | 120.9° |
| N5 | C4 | H4 | 119.4° | 119.1° |
| N5 | C6 | N7 | 120.2° | 120.5° |
| C6 | N7 | C8 | 120.0° | 120.0° |
| C6 | N7 | HN7 | 106.1° | 120.1° |
| N7 | C8 | C9 | 105.0° | 109.4° |
| C8 | N7 | HN7 | 106.1° | 120.0° |
| N7 | C8 | H8 | 111.0° | 109.5° |
| N7 | C8 | H8A | 111.0° | 109.4° |
| C8 | C9 | S10 | 109.4° | 109.5° |
| C9 | C8 | H8 | 111.0° | 109.5° |
| C9 | C8 | H8A | 111.0° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| S10 | C9 | H9 | 109.5° | 109.4° |
| S10 | C9 | H9A | 109.5° | 109.5° |
| C9 | S10 | HS10 | 102.0° | 103.1° |
| N11 | C12 | C13 | 105.0° | 109.5° |
| C12 | N11 | HN11 | 106.1° | 120.0° |
| N11 | C12 | H12 | 111.0° | 109.4° |
| N11 | C12 | H12A | 111.0° | 109.4° |
| C12 | C13 | N14 | 105.0° | 109.5° |
| C13 | C12 | H12 | 111.0° | 109.5° |
| C13 | C12 | H12A | 111.0° | 109.5° |
| C12 | C13 | H13 | 111.0° | 109.5° |
| C12 | C13 | H13A | 111.0° | 109.5° |
| C13 | N14 | C15 | 127.0° | 120.0° |
| N14 | C13 | H13 | 111.0° | 109.4° |
| N14 | C13 | H13A | 111.0° | 109.5° |
| C13 | N14 | HN14 | 116.5° | 120.0° |
| N14 | C15 | C16 | 116.5° | 120.0° |
| N14 | C15 | O17 | 123.0° | 120.0° |
| C15 | N14 | HN14 | 116.5° | 120.0° |
| C16 | C15 | O17 | 120.5° | 119.9° |
| C15 | C16 | C18 | 120.0° | 109.5° |
| C15 | C16 | H16 | 106.1° | 109.5° |
| C15 | C16 | H16A | 106.1° | 109.4° |
| C18 | C16 | H16 | 106.1° | 109.5° |
| C18 | C16 | H16A | 106.1° | 109.4° |
| C16 | C18 | H18 | 109.5° | 109.4° |
| C16 | C18 | H18A | 109.4° | 109.4° |
| C16 | C18 | H18B | 109.5° | 109.5° |
| H8 | C8 | H8A | 107.9° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H12 | C12 | H12A | 107.9° | 109.4° |
| H13 | C13 | H13A | 107.9° | 109.5° |
| H16 | C16 | H16A | 112.6° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.6° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | N3 | N11 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | N5 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 180.0° | 180.0° |
| C1 | C2 | N11 | C12 | 0.1° | 0.0° |
| C1 | C2 | N11 | HN11 | 120.1° | 180.0° |
| C6 | C1 | C2 | N3 | 0.1° | 0.0° |
| C6 | C1 | C2 | N11 | 180.0° | 180.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.0° |
| C1 | C6 | N5 | N7 | 180.0° | 180.0° |
| C1 | C6 | N7 | C8 | 0.0° | 0.0° |
| C1 | C6 | N7 | HN7 | 120.0° | 180.0° |
| C2 | N3 | C4 | N5 | 0.0° | 0.0° |
| N3 | C2 | N11 | C12 | 180.0° | 180.0° |
| N3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| N3 | C2 | N11 | HN11 | 60.0° | 0.0° |
| N11 | C2 | N3 | C4 | 180.0° | 179.9° |
| C2 | N11 | C12 | HN11 | 120.0° | 180.0° |
| C2 | N11 | C12 | C13 | 112.8° | 180.0° |
| N11 | C2 | C1 | H1 | 0.0° | 0.3° |
| C2 | N11 | C12 | H12 | 127.2° | 59.9° |
| C2 | N11 | C12 | H12A | 7.2° | 60.0° |
| N3 | C4 | N5 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C4 | N5 | C6 | N7 | 180.0° | 179.9° |
| N5 | C6 | N7 | C8 | 180.0° | 180.0° |
| N5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| N5 | C6 | N7 | HN7 | 60.0° | 0.0° |
| C6 | N7 | C8 | HN7 | 120.0° | 180.0° |
| C6 | N7 | C8 | C9 | 139.2° | 180.0° |
| N7 | C6 | C1 | H1 | 0.0° | 0.2° |
| C6 | N7 | C8 | H8 | 19.2° | 60.0° |
| C6 | N7 | C8 | H8A | 100.8° | 60.0° |
| N7 | C8 | C9 | H8 | 120.0° | 120.0° |
| N7 | C8 | C9 | H8A | 120.0° | 119.9° |
| N7 | C8 | C9 | S10 | 159.7° | 180.0° |
| N7 | C8 | H8 | H8A | 121.8° | 120.0° |
| N7 | C8 | C9 | H9 | 80.3° | 60.0° |
| N7 | C8 | C9 | H9A | 39.7° | 60.0° |
| C8 | C9 | S10 | H9 | 120.0° | 120.0° |
| C8 | C9 | S10 | H9A | 120.0° | 120.0° |
| C9 | C8 | N7 | HN7 | 100.8° | 0.0° |
| C9 | C8 | H8 | H8A | 121.8° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | S10 | HS10 | 180.0° | 180.0° |
| S10 | C9 | C8 | H8 | 39.7° | 60.0° |
| S10 | C9 | C8 | H8A | 80.3° | 60.0° |
| S10 | C9 | H9 | H9A | 120.0° | 120.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | C13 | N14 | 159.3° | 180.0° |
| N11 | C12 | H12 | H12A | 121.8° | 119.9° |
| N11 | C12 | C13 | H13 | 80.7° | 60.0° |
| N11 | C12 | C13 | H13A | 39.3° | 60.0° |
| C12 | C13 | N14 | H13 | 120.0° | 120.0° |
| C12 | C13 | N14 | H13A | 120.0° | 120.0° |
| C12 | C13 | N14 | C15 | 86.4° | 180.0° |
| C13 | C12 | N11 | HN11 | 7.2° | 0.0° |
| C13 | C12 | H12 | H12A | 121.8° | 120.1° |
| C12 | C13 | H13 | H13A | 121.8° | 120.0° |
| C12 | C13 | N14 | HN14 | 93.6° | 0.1° |
| C13 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 180.0° | 180.0° |
| C13 | N14 | C15 | O17 | 0.1° | 0.0° |
| N14 | C13 | C12 | H12 | 39.3° | 60.0° |
| N14 | C13 | C12 | H12A | 80.6° | 60.0° |
| N14 | C13 | H13 | H13A | 121.8° | 120.0° |
| N14 | C15 | C16 | O17 | 179.9° | 180.0° |
| N14 | C15 | C16 | C18 | 115.5° | 180.0° |
| C15 | N14 | C13 | H13 | 153.6° | 60.0° |
| C15 | N14 | C13 | H13A | 33.6° | 60.0° |
| N14 | C15 | C16 | H16 | 4.5° | 60.0° |
| N14 | C15 | C16 | H16A | 124.5° | 60.0° |
| C15 | C16 | C18 | H16 | 120.0° | 120.1° |
| C15 | C16 | C18 | H16A | 120.0° | 120.0° |
| C16 | C15 | N14 | HN14 | 0.1° | 0.0° |
| C15 | C16 | H16 | H16A | 115.7° | 120.0° |
| C15 | C16 | C18 | H18 | 180.0° | 59.9° |
| C15 | C16 | C18 | H18A | 60.0° | 60.0° |
| C15 | C16 | C18 | H18B | 60.0° | 180.0° |
| O17 | C15 | C16 | C18 | 64.5° | 0.1° |
| O17 | C15 | N14 | HN14 | 179.9° | 179.9° |
| O17 | C15 | C16 | H16 | 175.5° | 120.0° |
| O17 | C15 | C16 | H16A | 55.5° | 120.0° |
| C18 | C16 | H16 | H16A | 115.7° | 119.9° |
| C16 | C18 | H18 | H18A | 120.0° | 119.9° |
| C16 | C18 | H18 | H18B | 120.0° | 120.0° |
| C16 | C18 | H18A | H18B | 120.0° | 120.0° |
| HN7 | N7 | C8 | H8 | 139.2° | 120.0° |
| HN7 | N7 | C8 | H8A | 19.2° | 120.0° |
| H8 | C8 | C9 | H9 | 159.7° | 180.0° |
| H8 | C8 | C9 | H9A | 80.3° | 60.0° |
| H8A | C8 | C9 | H9 | 39.7° | 59.9° |
| H8A | C8 | C9 | H9A | 159.7° | 180.0° |
| H9 | C9 | S10 | HS10 | 60.0° | 60.0° |
| H9A | C9 | S10 | HS10 | 60.0° | 60.0° |
| HN11 | N11 | C12 | H12 | 112.8° | 120.0° |
| HN11 | N11 | C12 | H12A | 127.2° | 120.1° |
| H12 | C12 | C13 | H13 | 159.3° | 180.0° |
| H12 | C12 | C13 | H13A | 80.7° | 60.0° |
| H12A | C12 | C13 | H13 | 39.3° | 60.0° |
| H12A | C12 | C13 | H13A | 159.3° | 180.0° |
| H13 | C13 | N14 | HN14 | 26.4° | 120.0° |
| H13A | C13 | N14 | HN14 | 146.4° | 120.0° |
| H16 | C16 | C18 | H18 | 60.0° | 180.0° |
| H16 | C16 | C18 | H18A | 180.0° | 60.1° |
| H16 | C16 | C18 | H18B | 60.0° | 59.9° |
| H16A | C16 | C18 | H18 | 60.0° | 60.1° |
| H16A | C16 | C18 | H18A | 60.0° | 180.0° |
| H16A | C16 | C18 | H18B | 180.0° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
