PC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | N8 | sing | 1.39Å | 1.35Å | |
| N2 | C3 | doub | 1.32Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | CL7 | sing | 1.51Å | 1.72Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CL7 | HL71 | sing | 1.09Å | 1.10Å | |
| CL7 | HL72 | sing | 1.09Å | 1.10Å | |
| CL7 | HL73 | sing | 1.09Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | S9 | doub | 1.71Å | 1.73Å | |
| C9 | N10 | sing | 1.35Å | 1.33Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | N14 | doub | 1.32Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | O17 | sing | 1.36Å | 1.40Å | |
| C18 | F18 | sing | 1.35Å | 1.34Å | |
| O17 | CA | sing | 1.43Å | 1.41Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 119.4° | 120.6° |
| N2 | C1 | N8 | 122.5° | 119.7° |
| C1 | N2 | C3 | 121.2° | 121.6° |
| C6 | C1 | N8 | 118.2° | 119.7° |
| C1 | C6 | C5 | 120.4° | 119.1° |
| C1 | C6 | H6 | 119.8° | 120.5° |
| C1 | N8 | C9 | 130.1° | 120.0° |
| C1 | N8 | HN8 | 115.0° | 120.0° |
| N2 | C3 | C4 | 120.3° | 120.8° |
| N2 | C3 | H3 | 119.8° | 119.6° |
| C4 | C3 | H3 | 119.9° | 119.6° |
| C3 | C4 | C5 | 119.4° | 119.3° |
| C3 | C4 | CL7 | 120.7° | 120.3° |
| C5 | C4 | CL7 | 119.9° | 120.4° |
| C4 | C5 | C6 | 119.5° | 118.5° |
| C4 | C5 | H5 | 120.3° | 120.8° |
| C4 | CL7 | HL71 | 109.5° | 109.5° |
| C4 | CL7 | HL72 | 109.5° | 109.5° |
| C4 | CL7 | HL73 | 109.5° | 109.4° |
| C6 | C5 | H5 | 120.3° | 120.8° |
| C5 | C6 | H6 | 119.8° | 120.5° |
| HL71 | CL7 | HL72 | 109.5° | 109.5° |
| HL71 | CL7 | HL73 | 109.5° | 109.5° |
| HL72 | CL7 | HL73 | 109.4° | 109.5° |
| C9 | N8 | HN8 | 114.9° | 120.0° |
| N8 | C9 | S9 | 119.2° | 120.0° |
| N8 | C9 | N10 | 116.6° | 120.0° |
| S9 | C9 | N10 | 124.2° | 120.0° |
| C9 | N10 | C11 | 120.8° | 120.0° |
| C9 | N10 | HN10 | 119.6° | 120.0° |
| C11 | N10 | HN10 | 119.6° | 120.0° |
| N10 | C11 | C12 | 110.5° | 109.5° |
| N10 | C11 | H111 | 108.9° | 109.5° |
| N10 | C11 | H112 | 109.1° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | C13 | 108.8° | 109.5° |
| C11 | C12 | H121 | 109.9° | 109.5° |
| C11 | C12 | H122 | 109.7° | 109.5° |
| H111 | C11 | H112 | 110.3° | 109.5° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.5° |
| C12 | C13 | N14 | 119.6° | 119.6° |
| C12 | C13 | C18 | 120.4° | 119.7° |
| H121 | C12 | H122 | 109.0° | 109.4° |
| N14 | C13 | C18 | 120.0° | 120.8° |
| C13 | N14 | C15 | 121.8° | 121.9° |
| C13 | C18 | C17 | 118.9° | 119.1° |
| C13 | C18 | F18 | 120.4° | 120.4° |
| N14 | C15 | C16 | 119.6° | 120.9° |
| N14 | C15 | H15 | 120.2° | 119.6° |
| C16 | C15 | H15 | 120.2° | 119.6° |
| C15 | C16 | C17 | 119.9° | 119.1° |
| C15 | C16 | H16 | 120.1° | 120.4° |
| C17 | C16 | H16 | 120.0° | 120.5° |
| C16 | C17 | C18 | 119.8° | 118.3° |
| C16 | C17 | O17 | 121.3° | 120.8° |
| C18 | C17 | O17 | 118.8° | 120.8° |
| C17 | C18 | F18 | 120.7° | 120.5° |
| C17 | O17 | CA | 119.4° | 106.8° |
| O17 | CA | CB | 107.0° | 109.5° |
| O17 | CA | HA1 | 110.9° | 109.5° |
| O17 | CA | HA2 | 110.3° | 109.4° |
| CB | CA | HA1 | 110.9° | 109.5° |
| CB | CA | HA2 | 110.3° | 109.5° |
| CA | CB | HB1 | 109.5° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.5° |
| CA | CB | HB3 | 109.5° | 109.5° |
| HA1 | CA | HA2 | 107.5° | 109.5° |
| HB1 | CB | HB2 | 109.5° | 109.4° |
| HB1 | CB | HB3 | 109.4° | 109.4° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N8 | 180.0° | 179.8° |
| C1 | N2 | C3 | C4 | 0.2° | 0.6° |
| C1 | N2 | C3 | H3 | 179.8° | 179.7° |
| N2 | C1 | C6 | C5 | 0.3° | 0.2° |
| N2 | C1 | C6 | H6 | 179.7° | 179.7° |
| N2 | C1 | N8 | C9 | 0.7° | 5.0° |
| N2 | C1 | N8 | HN8 | 179.3° | 175.0° |
| C6 | C1 | N2 | C3 | 0.3° | 0.5° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | N8 | C9 | 179.3° | 174.8° |
| C6 | C1 | N8 | HN8 | 0.7° | 5.2° |
| N8 | C1 | N2 | C3 | 179.7° | 179.7° |
| N8 | C1 | C6 | C5 | 179.6° | 180.0° |
| N8 | C1 | C6 | H6 | 0.4° | 0.0° |
| C1 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C1 | N8 | C9 | S9 | 160.9° | 5.4° |
| C1 | N8 | C9 | N10 | 19.6° | 174.6° |
| N2 | C3 | C4 | H3 | 180.0° | 179.7° |
| N2 | C3 | C4 | C5 | 0.1° | 0.3° |
| N2 | C3 | C4 | CL7 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | CL7 | HL71 | 101.4° | 90.0° |
| C3 | C4 | CL7 | HL72 | 138.6° | 30.1° |
| C3 | C4 | CL7 | HL73 | 18.6° | 150.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | CL7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | CL7 | HL71 | 78.5° | 90.0° |
| C5 | C4 | CL7 | HL72 | 41.5° | 150.0° |
| C5 | C4 | CL7 | HL73 | 161.5° | 30.0° |
| CL7 | C4 | C5 | C6 | 180.0° | 180.0° |
| CL7 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | CL7 | HL71 | HL72 | 120.0° | 120.0° |
| C4 | CL7 | HL71 | HL73 | 120.1° | 119.9° |
| C4 | CL7 | HL72 | HL73 | 120.0° | 119.9° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| HL71 | CL7 | HL72 | HL73 | 120.0° | 120.1° |
| N8 | C9 | S9 | N10 | 179.5° | 180.0° |
| N8 | C9 | N10 | C11 | 178.2° | 180.0° |
| N8 | C9 | N10 | HN10 | 1.7° | 0.0° |
| HN8 | N8 | C9 | S9 | 19.1° | 174.6° |
| HN8 | N8 | C9 | N10 | 160.5° | 5.4° |
| S9 | C9 | N10 | C11 | 1.2° | 0.0° |
| S9 | C9 | N10 | HN10 | 178.8° | 180.0° |
| C9 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 168.1° | 180.0° |
| C9 | N10 | C11 | H111 | 48.6° | 60.0° |
| C9 | N10 | C11 | H112 | 71.9° | 60.0° |
| N10 | C11 | C12 | H111 | 119.6° | 120.0° |
| N10 | C11 | C12 | H112 | 120.0° | 120.0° |
| N10 | C11 | H111 | H112 | 119.7° | 120.0° |
| N10 | C11 | C12 | C13 | 66.0° | 180.0° |
| N10 | C11 | C12 | H121 | 173.7° | 60.0° |
| N10 | C11 | C12 | H122 | 54.0° | 60.0° |
| HN10 | N10 | C11 | C12 | 11.9° | 0.0° |
| HN10 | N10 | C11 | H111 | 131.5° | 120.0° |
| HN10 | N10 | C11 | H112 | 108.1° | 120.0° |
| C12 | C11 | H111 | H112 | 119.7° | 120.0° |
| C11 | C12 | C13 | H121 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.2° | 120.0° |
| C11 | C12 | C13 | N14 | 68.8° | 90.0° |
| C11 | C12 | C13 | C18 | 111.9° | 89.7° |
| H111 | C11 | C12 | C13 | 53.6° | 60.0° |
| H111 | C11 | C12 | H121 | 66.7° | 180.0° |
| H111 | C11 | C12 | H122 | 173.6° | 60.0° |
| H112 | C11 | C12 | C13 | 174.0° | 60.0° |
| H112 | C11 | C12 | H121 | 53.8° | 60.0° |
| H112 | C11 | C12 | H122 | 66.0° | 180.0° |
| C13 | C12 | H121 | H122 | 120.2° | 120.0° |
| C12 | C13 | N14 | C18 | 179.4° | 179.6° |
| C12 | C13 | N14 | C15 | 179.2° | 180.0° |
| C12 | C13 | C18 | C17 | 178.9° | 179.8° |
| C12 | C13 | C18 | F18 | 1.3° | 0.3° |
| H121 | C12 | C13 | N14 | 51.5° | 150.0° |
| H121 | C12 | C13 | C18 | 127.9° | 30.3° |
| H122 | C12 | C13 | N14 | 171.2° | 30.1° |
| H122 | C12 | C13 | C18 | 8.1° | 150.3° |
| C13 | N14 | C15 | C16 | 0.0° | 0.1° |
| C13 | N14 | C15 | H15 | 180.0° | 179.9° |
| N14 | C13 | C18 | C17 | 0.5° | 0.6° |
| N14 | C13 | C18 | F18 | 179.4° | 179.9° |
| C18 | C13 | N14 | C15 | 0.1° | 0.4° |
| C13 | C18 | C17 | C16 | 0.6° | 0.6° |
| C13 | C18 | C17 | F18 | 179.8° | 179.4° |
| C13 | C18 | C17 | O17 | 176.2° | 179.7° |
| N14 | C15 | C16 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.2° | 0.0° |
| N14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C15 | C16 | C17 | O17 | 176.3° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | O17 | 176.8° | 179.8° |
| C16 | C17 | C18 | F18 | 179.2° | 180.0° |
| C16 | C17 | O17 | CA | 62.7° | 0.0° |
| H16 | C16 | C17 | C18 | 179.5° | 179.8° |
| H16 | C16 | C17 | O17 | 3.7° | 0.0° |
| C18 | C17 | O17 | CA | 120.5° | 179.7° |
| O17 | C17 | C18 | F18 | 4.0° | 0.2° |
| C17 | O17 | CA | CB | 170.8° | 180.0° |
| C17 | O17 | CA | HA1 | 68.3° | 60.0° |
| C17 | O17 | CA | HA2 | 50.7° | 60.0° |
| O17 | CA | CB | HA1 | 121.0° | 120.0° |
| O17 | CA | CB | HA2 | 120.0° | 120.0° |
| O17 | CA | HA1 | HA2 | 120.7° | 120.0° |
| O17 | CA | CB | HB1 | 58.3° | 60.0° |
| O17 | CA | CB | HB2 | 178.3° | 180.0° |
| O17 | CA | CB | HB3 | 61.6° | 60.0° |
| CB | CA | HA1 | HA2 | 120.7° | 120.1° |
| CA | CB | HB1 | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 120.0° | 120.1° |
| HA1 | CA | CB | HB1 | 62.7° | 180.0° |
| HA1 | CA | CB | HB2 | 57.3° | 60.0° |
| HA1 | CA | CB | HB3 | 177.4° | 60.0° |
| HA2 | CA | CB | HB1 | 178.3° | 60.0° |
| HA2 | CA | CB | HB2 | 61.7° | 60.0° |
| HA2 | CA | CB | HB3 | 58.4° | 180.0° |
| HB1 | CB | HB2 | HB3 | 120.0° | 120.0° |
