6P2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | sing | 1.51Å | 1.50Å | |
| N07 | C08 | doub | 1.29Å | 1.38Å | Aromatic |
| N07 | C06 | sing | 1.31Å | 1.36Å | Aromatic |
| C10 | C06 | sing | 1.51Å | 1.48Å | |
| C08 | S04 | sing | 1.71Å | 1.69Å | Aromatic |
| C06 | C05 | doub | 1.35Å | 1.43Å | Aromatic |
| C05 | S04 | sing | 1.76Å | 1.69Å | Aromatic |
| C05 | C11 | sing | 1.48Å | 1.50Å | |
| N12 | C11 | sing | 1.36Å | 1.32Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.30Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C02 | sing | 1.51Å | 1.51Å | |
| C03 | C02 | sing | 1.53Å | 1.50Å | |
| C03 | C01 | sing | 1.53Å | 1.51Å | |
| C02 | C16 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.49Å | |
| C21 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.34Å | Aromatic |
| C19 | O22 | sing | 1.36Å | 1.35Å | |
| C23 | O22 | sing | 1.43Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | N07 | 125.8° | 124.8° |
| C09 | C08 | S04 | 125.1° | 124.8° |
| C08 | C09 | H16 | 109.5° | 109.5° |
| C08 | C09 | H17 | 109.5° | 109.5° |
| C08 | C09 | H18 | 109.4° | 109.5° |
| C08 | N07 | C06 | 114.0° | 117.3° |
| N07 | C08 | S04 | 109.1° | 110.4° |
| N07 | C06 | C10 | 122.3° | 122.9° |
| N07 | C06 | C05 | 114.1° | 114.2° |
| C10 | C06 | C05 | 123.6° | 122.9° |
| C06 | C10 | H3 | 109.5° | 109.5° |
| C06 | C10 | H4 | 109.5° | 109.5° |
| C06 | C10 | H5 | 109.4° | 109.5° |
| C08 | S04 | C05 | 95.6° | 90.3° |
| C06 | C05 | S04 | 107.2° | 107.8° |
| C06 | C05 | C11 | 129.3° | 126.1° |
| S04 | C05 | C11 | 123.5° | 126.1° |
| C05 | C11 | N12 | 126.3° | 126.4° |
| C05 | C11 | C15 | 124.7° | 126.5° |
| C11 | N12 | N13 | 108.4° | 107.7° |
| N12 | C11 | C15 | 109.0° | 107.2° |
| C11 | N12 | H19 | 125.8° | 126.2° |
| N12 | N13 | C14 | 111.8° | 108.8° |
| N13 | N12 | H19 | 125.8° | 126.1° |
| C11 | C15 | C14 | 102.9° | 107.6° |
| C11 | C15 | H6 | 128.5° | 126.2° |
| N13 | C14 | C15 | 107.9° | 108.7° |
| N13 | C14 | C02 | 123.6° | 125.6° |
| C15 | C14 | C02 | 128.4° | 125.7° |
| C14 | C15 | H6 | 128.5° | 126.1° |
| C14 | C02 | C03 | 117.0° | 117.5° |
| C14 | C02 | C16 | 111.4° | 115.6° |
| C14 | C02 | C01 | 126.3° | 117.5° |
| C02 | C03 | C01 | 59.7° | 60.0° |
| C03 | C02 | C16 | 114.2° | 117.5° |
| C03 | C02 | C01 | 60.5° | 60.0° |
| C02 | C03 | H14 | 120.1° | 117.5° |
| C02 | C03 | H15 | 120.0° | 117.5° |
| C03 | C01 | C02 | 59.8° | 60.0° |
| C03 | C01 | H1 | 120.1° | 117.5° |
| C03 | C01 | H2 | 120.0° | 117.6° |
| C01 | C03 | H14 | 120.1° | 117.5° |
| C01 | C03 | H15 | 120.0° | 117.4° |
| C16 | C02 | C01 | 117.4° | 117.5° |
| C02 | C16 | C21 | 121.0° | 120.0° |
| C02 | C16 | C17 | 118.6° | 119.9° |
| C02 | C01 | H1 | 120.0° | 117.5° |
| C02 | C01 | H2 | 120.0° | 117.5° |
| C16 | C21 | C20 | 118.9° | 120.0° |
| C21 | C16 | C17 | 120.4° | 120.1° |
| C16 | C21 | H10 | 120.6° | 119.9° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C21 | C20 | H9 | 119.7° | 120.0° |
| C20 | C21 | H10 | 120.6° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | H7 | 119.7° | 119.9° |
| C20 | C19 | C18 | 119.9° | 119.9° |
| C20 | C19 | O22 | 121.2° | 120.0° |
| C19 | C20 | H9 | 119.7° | 120.1° |
| C17 | C18 | C19 | 119.5° | 119.9° |
| C18 | C17 | H7 | 119.7° | 120.0° |
| C17 | C18 | H8 | 120.2° | 120.0° |
| C18 | C19 | O22 | 118.9° | 120.0° |
| C19 | C18 | H8 | 120.3° | 120.1° |
| C19 | O22 | C23 | 120.0° | 117.0° |
| O22 | C23 | H11 | 109.5° | 109.5° |
| O22 | C23 | H12 | 109.5° | 109.4° |
| O22 | C23 | H13 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 115.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.4° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H14 | C03 | H15 | 109.5° | 115.6° |
| H16 | C09 | H17 | 109.5° | 109.4° |
| H16 | C09 | H18 | 109.5° | 109.5° |
| H17 | C09 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | N07 | S04 | 179.9° | 179.4° |
| C09 | C08 | N07 | C06 | 179.5° | 180.0° |
| C09 | C08 | S04 | C05 | 179.5° | 179.9° |
| C08 | C09 | H16 | H17 | 120.0° | 120.1° |
| C08 | C09 | H16 | H18 | 120.0° | 120.0° |
| C08 | C09 | H17 | H18 | 120.0° | 120.0° |
| C08 | N07 | C06 | C10 | 179.4° | 179.5° |
| C08 | N07 | C06 | C05 | 0.3° | 0.4° |
| N07 | C08 | S04 | C05 | 0.5° | 0.5° |
| N07 | C08 | C09 | H16 | 0.0° | 90.0° |
| N07 | C08 | C09 | H17 | 120.0° | 150.0° |
| N07 | C08 | C09 | H18 | 120.0° | 30.0° |
| N07 | C06 | C10 | C05 | 179.7° | 179.9° |
| C06 | N07 | C08 | S04 | 0.5° | 0.6° |
| N07 | C06 | C05 | S04 | 0.1° | 0.0° |
| N07 | C06 | C05 | C11 | 179.7° | 179.8° |
| N07 | C06 | C10 | H3 | 0.0° | 89.9° |
| N07 | C06 | C10 | H4 | 120.0° | 30.1° |
| N07 | C06 | C10 | H5 | 120.0° | 150.1° |
| C10 | C06 | C05 | S04 | 179.8° | 179.9° |
| C10 | C06 | C05 | C11 | 0.6° | 0.3° |
| C06 | C10 | H3 | H4 | 120.0° | 120.1° |
| C06 | C10 | H3 | H5 | 120.0° | 120.1° |
| C06 | C10 | H4 | H5 | 120.0° | 120.0° |
| C08 | S04 | C05 | C06 | 0.4° | 0.3° |
| C08 | S04 | C05 | C11 | 179.9° | 180.0° |
| S04 | C08 | C09 | H16 | 179.9° | 90.7° |
| S04 | C08 | C09 | H17 | 59.9° | 29.3° |
| S04 | C08 | C09 | H18 | 60.1° | 149.3° |
| C06 | C05 | S04 | C11 | 179.6° | 179.7° |
| C06 | C05 | C11 | N12 | 33.7° | 35.6° |
| C06 | C05 | C11 | C15 | 147.8° | 144.6° |
| C05 | C06 | C10 | H3 | 179.7° | 90.0° |
| C05 | C06 | C10 | H4 | 59.7° | 150.0° |
| C05 | C06 | C10 | H5 | 60.3° | 30.1° |
| S04 | C05 | C11 | N12 | 146.9° | 144.7° |
| S04 | C05 | C11 | C15 | 31.6° | 35.0° |
| C05 | C11 | N12 | C15 | 178.7° | 179.8° |
| C05 | C11 | N12 | N13 | 179.6° | 180.0° |
| C05 | C11 | C15 | C14 | 179.3° | 180.0° |
| C05 | C11 | C15 | H6 | 0.7° | 0.1° |
| C05 | C11 | N12 | H19 | 0.4° | 0.0° |
| C11 | N12 | N13 | H19 | 180.0° | 180.0° |
| C11 | N12 | N13 | C14 | 0.9° | 0.1° |
| N12 | C11 | C15 | C14 | 0.6° | 0.2° |
| N12 | C11 | C15 | H6 | 179.4° | 179.7° |
| N13 | N12 | C11 | C15 | 0.9° | 0.2° |
| N12 | N13 | C14 | C15 | 0.6° | 0.0° |
| N12 | N13 | C14 | C02 | 178.7° | 179.9° |
| C11 | C15 | C14 | N13 | 0.0° | 0.1° |
| C11 | C15 | C14 | H6 | 180.0° | 179.9° |
| C11 | C15 | C14 | C02 | 178.1° | 180.0° |
| C15 | C11 | N12 | H19 | 179.1° | 179.8° |
| N13 | C14 | C15 | C02 | 178.1° | 179.9° |
| N13 | C14 | C02 | C03 | 23.1° | 40.7° |
| N13 | C14 | C02 | C16 | 157.1° | 105.1° |
| N13 | C14 | C02 | C01 | 48.8° | 109.3° |
| N13 | C14 | C15 | H6 | 180.0° | 179.8° |
| C14 | N13 | N12 | H19 | 179.0° | 179.9° |
| C15 | C14 | C02 | C03 | 159.2° | 139.1° |
| C15 | C14 | C02 | C16 | 25.2° | 75.1° |
| C15 | C14 | C02 | C01 | 129.0° | 70.5° |
| C14 | C02 | C03 | C16 | 132.8° | 145.1° |
| C14 | C02 | C03 | C01 | 118.3° | 107.4° |
| C14 | C02 | C16 | C01 | 156.7° | 145.6° |
| C14 | C02 | C16 | C21 | 81.3° | 139.2° |
| C14 | C02 | C16 | C17 | 100.1° | 40.5° |
| C14 | C02 | C01 | H1 | 6.0° | 144.9° |
| C14 | C02 | C01 | H2 | 147.1° | 0.0° |
| C02 | C14 | C15 | H6 | 1.9° | 0.1° |
| C14 | C02 | C03 | H14 | 8.9° | 145.1° |
| C14 | C02 | C03 | H15 | 132.3° | 0.0° |
| C02 | C03 | C01 | H14 | 109.4° | 107.5° |
| C02 | C03 | C01 | H15 | 109.4° | 107.5° |
| C03 | C02 | C16 | C01 | 67.9° | 68.6° |
| C03 | C02 | C16 | C21 | 54.0° | 75.0° |
| C03 | C02 | C16 | C17 | 124.5° | 105.3° |
| C02 | C03 | C01 | H1 | 109.4° | 107.5° |
| C02 | C03 | C01 | H2 | 109.4° | 107.5° |
| C02 | C03 | H14 | H15 | 144.9° | 145.7° |
| C03 | C01 | H1 | H2 | 144.9° | 145.7° |
| C01 | C03 | H14 | H15 | 144.9° | 145.7° |
| C02 | C16 | C21 | C17 | 178.5° | 179.8° |
| C02 | C16 | C21 | C20 | 179.6° | 179.7° |
| C02 | C16 | C17 | C18 | 179.6° | 179.9° |
| C16 | C02 | C01 | H1 | 146.8° | 0.0° |
| C16 | C02 | C01 | H2 | 5.7° | 144.9° |
| C02 | C16 | C17 | H7 | 0.4° | 0.0° |
| C02 | C16 | C21 | H10 | 0.4° | 0.0° |
| C16 | C02 | C03 | H14 | 141.7° | 0.0° |
| C16 | C02 | C03 | H15 | 0.5° | 145.1° |
| C01 | C02 | C16 | C21 | 121.9° | 6.4° |
| C01 | C02 | C16 | C17 | 56.6° | 173.9° |
| C02 | C01 | H1 | H2 | 144.8° | 145.6° |
| C16 | C21 | C20 | H10 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.6° | 0.6° |
| C21 | C16 | C17 | C18 | 1.1° | 0.3° |
| C21 | C16 | C17 | H7 | 178.9° | 179.8° |
| C16 | C21 | C20 | H9 | 179.4° | 179.7° |
| C20 | C21 | C16 | C17 | 1.1° | 0.6° |
| C21 | C20 | C19 | H9 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | O22 | 179.7° | 179.7° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H8 | 179.5° | 180.0° |
| C17 | C16 | C21 | H10 | 178.9° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | O22 | 179.7° | 180.0° |
| C20 | C19 | O22 | C23 | 9.5° | 0.0° |
| C20 | C19 | C18 | H8 | 179.9° | 180.0° |
| C19 | C20 | C21 | H10 | 179.4° | 179.7° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | O22 | 179.8° | 180.0° |
| C18 | C19 | O22 | C23 | 170.7° | 180.0° |
| C19 | C18 | C17 | H7 | 179.5° | 179.9° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| O22 | C19 | C18 | H8 | 0.2° | 0.0° |
| O22 | C19 | C20 | H9 | 0.2° | 0.0° |
| C19 | O22 | C23 | H11 | 180.0° | 180.0° |
| C19 | O22 | C23 | H12 | 60.0° | 60.0° |
| C19 | O22 | C23 | H13 | 60.0° | 60.0° |
| O22 | C23 | H11 | H12 | 120.0° | 120.0° |
| O22 | C23 | H11 | H13 | 120.0° | 120.0° |
| O22 | C23 | H12 | H13 | 120.0° | 120.0° |
| H1 | C01 | C03 | H14 | 0.0° | 0.0° |
| H1 | C01 | C03 | H15 | 141.2° | 145.1° |
| H2 | C01 | C03 | H14 | 141.2° | 145.0° |
| H2 | C01 | C03 | H15 | 0.0° | 0.0° |
| H3 | C10 | H4 | H5 | 120.0° | 119.9° |
| H7 | C17 | C18 | H8 | 0.5° | 0.1° |
| H9 | C20 | C21 | H10 | 0.6° | 0.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
| H16 | C09 | H17 | H18 | 120.0° | 120.0° |
