A1C6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.44Å | |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C03 | N05 | sing | 1.32Å | 1.33Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.31Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C15 | N16 | sing | 1.46Å | 1.46Å | |
| C17 | C18 | doub | 1.32Å | 1.29Å | |
| C17 | C24 | sing | 1.51Å | 1.60Å | |
| C17 | N16 | sing | 1.39Å | 1.54Å | |
| C18 | C19 | sing | 1.51Å | 1.65Å | |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| C19 | C23 | sing | 1.55Å | 1.31Å | |
| C20 | O21 | doub | 1.21Å | 1.24Å | |
| C20 | O22 | sing | 1.34Å | 1.25Å | |
| C23 | C24 | sing | 1.55Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.45Å | |
| C25 | F26 | sing | 1.40Å | 1.39Å | |
| C25 | F27 | sing | 1.40Å | 1.38Å | |
| O09 | P10 | sing | 1.61Å | 1.67Å | |
| O11 | P10 | sing | 1.61Å | 1.51Å | |
| O12 | P10 | sing | 1.61Å | 1.51Å | |
| O13 | P10 | doub | 1.48Å | 1.53Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O11 | H18 | sing | 0.97Å | 0.95Å | |
| O12 | H19 | sing | 0.97Å | 0.95Å | |
| O22 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C14 | 120.0° | 119.1° |
| C03 | C02 | O01 | 120.0° | 120.5° |
| C02 | C03 | C04 | 120.0° | 119.7° |
| C02 | C03 | N05 | 118.9° | 120.7° |
| C14 | C02 | O01 | 120.1° | 120.5° |
| C02 | C14 | C07 | 118.3° | 118.4° |
| C02 | C14 | C15 | 121.5° | 120.8° |
| C02 | O01 | H17 | 109.5° | 113.9° |
| C04 | C03 | N05 | 121.1° | 119.7° |
| C03 | C04 | H1 | 109.5° | 109.5° |
| C03 | C04 | H2 | 109.5° | 109.5° |
| C03 | C04 | H3 | 109.5° | 109.5° |
| C03 | N05 | C06 | 123.4° | 121.8° |
| C07 | C06 | N05 | 119.9° | 120.9° |
| C06 | C07 | C08 | 119.7° | 120.4° |
| C06 | C07 | C14 | 119.5° | 119.2° |
| C07 | C06 | H4 | 120.0° | 119.5° |
| N05 | C06 | H4 | 120.1° | 119.6° |
| C08 | C07 | C14 | 120.8° | 120.4° |
| C07 | C08 | O09 | 108.3° | 109.5° |
| C07 | C08 | H5 | 109.7° | 109.5° |
| C07 | C08 | H6 | 109.8° | 109.5° |
| C07 | C14 | C15 | 120.1° | 120.8° |
| C08 | O09 | P10 | 116.7° | 123.0° |
| O09 | C08 | H5 | 109.8° | 109.5° |
| O09 | C08 | H6 | 109.8° | 109.4° |
| C14 | C15 | N16 | 112.6° | 109.5° |
| C14 | C15 | H7 | 108.7° | 109.4° |
| C14 | C15 | H8 | 108.7° | 109.5° |
| C15 | N16 | C17 | 109.4° | 120.0° |
| N16 | C15 | H7 | 108.7° | 109.5° |
| N16 | C15 | H8 | 108.7° | 109.5° |
| C15 | N16 | H15 | 109.5° | 120.1° |
| C18 | C17 | C24 | 105.3° | 111.0° |
| C18 | C17 | N16 | 113.9° | 124.5° |
| C17 | C18 | C19 | 100.4° | 110.9° |
| C17 | C18 | H10 | 129.8° | 124.6° |
| C24 | C17 | N16 | 116.8° | 124.5° |
| C17 | C24 | C23 | 104.1° | 104.7° |
| C17 | C24 | C25 | 116.1° | 110.4° |
| C17 | C24 | H9 | 107.2° | 110.4° |
| C17 | N16 | H15 | 109.5° | 119.9° |
| C18 | C19 | C20 | 112.8° | 110.4° |
| C18 | C19 | C23 | 104.8° | 104.7° |
| C19 | C18 | H10 | 129.8° | 124.5° |
| C18 | C19 | H12 | 107.7° | 110.4° |
| C20 | C19 | C23 | 110.1° | 110.4° |
| C19 | C20 | O21 | 114.8° | 120.0° |
| C19 | C20 | O22 | 122.7° | 120.0° |
| C20 | C19 | H12 | 108.9° | 110.4° |
| C19 | C23 | C24 | 101.8° | 101.6° |
| C23 | C19 | H12 | 112.5° | 110.5° |
| C19 | C23 | H13 | 111.3° | 111.0° |
| C19 | C23 | H14 | 111.4° | 111.1° |
| O21 | C20 | O22 | 122.5° | 120.0° |
| C20 | O22 | H20 | 109.5° | 117.1° |
| C23 | C24 | C25 | 112.3° | 110.4° |
| C24 | C23 | H13 | 111.4° | 111.0° |
| C24 | C23 | H14 | 111.4° | 111.0° |
| C23 | C24 | H9 | 107.8° | 110.4° |
| C24 | C25 | F26 | 109.5° | 109.5° |
| C24 | C25 | F27 | 106.9° | 109.5° |
| C25 | C24 | H9 | 109.0° | 110.4° |
| C24 | C25 | H11 | 109.6° | 109.5° |
| F26 | C25 | F27 | 109.6° | 109.5° |
| F26 | C25 | H11 | 110.5° | 109.5° |
| F27 | C25 | H11 | 110.7° | 109.4° |
| O09 | P10 | O11 | 111.5° | 109.4° |
| O09 | P10 | O12 | 105.6° | 109.5° |
| O09 | P10 | O13 | 106.5° | 109.5° |
| O11 | P10 | O12 | 110.5° | 109.5° |
| O11 | P10 | O13 | 108.1° | 109.5° |
| P10 | O11 | H18 | 109.5° | 114.0° |
| O12 | P10 | O13 | 114.7° | 109.4° |
| P10 | O12 | H19 | 109.5° | 114.0° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H1 | C04 | H2 | 109.4° | 109.5° |
| H1 | C04 | H3 | 109.4° | 109.4° |
| H2 | C04 | H3 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C14 | O01 | 178.9° | 180.0° |
| C02 | C03 | C04 | N05 | 178.6° | 180.0° |
| C02 | C03 | N05 | C06 | 1.3° | 0.3° |
| C03 | C02 | C14 | C07 | 1.2° | 0.3° |
| C03 | C02 | C14 | C15 | 179.9° | 180.0° |
| C02 | C03 | C04 | H1 | 178.6° | 90.0° |
| C02 | C03 | C04 | H2 | 58.6° | 150.0° |
| C02 | C03 | C04 | H3 | 61.4° | 30.0° |
| C03 | C02 | O01 | H17 | 180.0° | 90.0° |
| C14 | C02 | C03 | C04 | 179.9° | 180.0° |
| C14 | C02 | C03 | N05 | 1.5° | 0.0° |
| C02 | C14 | C07 | C06 | 0.7° | 0.3° |
| C02 | C14 | C07 | C08 | 179.6° | 179.7° |
| C02 | C14 | C07 | C15 | 179.0° | 179.7° |
| C02 | C14 | C15 | N16 | 41.5° | 90.0° |
| C02 | C14 | C15 | H7 | 79.0° | 150.0° |
| C02 | C14 | C15 | H8 | 161.9° | 30.0° |
| C14 | C02 | O01 | H17 | 1.1° | 90.0° |
| O01 | C02 | C03 | C04 | 1.0° | 0.0° |
| O01 | C02 | C03 | N05 | 179.6° | 180.0° |
| O01 | C02 | C14 | C07 | 179.9° | 179.7° |
| O01 | C02 | C14 | C15 | 0.9° | 0.0° |
| C04 | C03 | N05 | C06 | 179.9° | 179.7° |
| C03 | C04 | H1 | H2 | 120.0° | 120.0° |
| C03 | C04 | H1 | H3 | 120.0° | 120.0° |
| C03 | C04 | H2 | H3 | 120.0° | 120.0° |
| C03 | N05 | C06 | C07 | 0.8° | 0.3° |
| N05 | C03 | C04 | H1 | 0.0° | 90.0° |
| N05 | C03 | C04 | H2 | 120.0° | 30.0° |
| N05 | C03 | C04 | H3 | 120.0° | 150.0° |
| C03 | N05 | C06 | H4 | 179.2° | 179.7° |
| C07 | C06 | N05 | H4 | 180.0° | 180.0° |
| C06 | C07 | C08 | C14 | 179.0° | 180.0° |
| C06 | C07 | C08 | O09 | 115.0° | 0.0° |
| C06 | C07 | C14 | C15 | 179.6° | 180.0° |
| C06 | C07 | C08 | H5 | 4.8° | 120.0° |
| C06 | C07 | C08 | H6 | 125.2° | 120.0° |
| N05 | C06 | C07 | C08 | 179.4° | 180.0° |
| N05 | C06 | C07 | C14 | 0.5° | 0.0° |
| C07 | C08 | O09 | H5 | 119.8° | 120.1° |
| C07 | C08 | O09 | H6 | 119.8° | 120.0° |
| C08 | C07 | C14 | C15 | 1.4° | 0.0° |
| C07 | C08 | O09 | P10 | 165.4° | 180.0° |
| C08 | C07 | C06 | H4 | 0.6° | 0.0° |
| C07 | C08 | H5 | H6 | 120.5° | 120.0° |
| C14 | C07 | C08 | O09 | 66.0° | 179.9° |
| C07 | C14 | C15 | N16 | 139.6° | 90.3° |
| C07 | C14 | C15 | H7 | 99.9° | 29.7° |
| C07 | C14 | C15 | H8 | 19.1° | 149.7° |
| C14 | C07 | C06 | H4 | 179.5° | 180.0° |
| C14 | C07 | C08 | H5 | 174.2° | 60.0° |
| C14 | C07 | C08 | H6 | 53.8° | 60.0° |
| C08 | O09 | P10 | O11 | 41.5° | 65.0° |
| C08 | O09 | P10 | O12 | 78.5° | 174.9° |
| C08 | O09 | P10 | O13 | 159.2° | 55.0° |
| O09 | C08 | H5 | H6 | 120.6° | 119.9° |
| C14 | C15 | N16 | H7 | 120.5° | 120.0° |
| C14 | C15 | N16 | H8 | 120.5° | 120.0° |
| C14 | C15 | N16 | C17 | 173.7° | 180.0° |
| C14 | C15 | H7 | H8 | 118.6° | 120.0° |
| C14 | C15 | N16 | H15 | 53.7° | 0.0° |
| C15 | N16 | C17 | C18 | 60.3° | 0.1° |
| C15 | N16 | C17 | C24 | 176.4° | 179.7° |
| C15 | N16 | C17 | H15 | 120.0° | 180.0° |
| N16 | C15 | H7 | H8 | 118.6° | 120.0° |
| C18 | C17 | C24 | N16 | 127.6° | 179.7° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 171.6° | 135.3° |
| C17 | C18 | C19 | C23 | 51.8° | 16.6° |
| C18 | C17 | C24 | C23 | 14.2° | 16.5° |
| C18 | C17 | C24 | C25 | 109.8° | 135.3° |
| C17 | C18 | C19 | H12 | 68.3° | 102.3° |
| C18 | C17 | C24 | H9 | 128.2° | 102.3° |
| C18 | C17 | N16 | H15 | 59.7° | 180.0° |
| C24 | C17 | C18 | C19 | 34.6° | 0.0° |
| C17 | C24 | C23 | C19 | 19.6° | 24.8° |
| C17 | C24 | C23 | C25 | 126.3° | 118.8° |
| C17 | C24 | C23 | H9 | 113.7° | 118.8° |
| C17 | C24 | C25 | H9 | 121.1° | 122.4° |
| C17 | C24 | C25 | F26 | 176.9° | 61.5° |
| C17 | C24 | C25 | F27 | 64.4° | 178.5° |
| C24 | C17 | C18 | H10 | 145.4° | 180.0° |
| C17 | C24 | C23 | H13 | 138.3° | 142.9° |
| C17 | C24 | C23 | H14 | 99.2° | 93.3° |
| C17 | C24 | C25 | H11 | 55.6° | 58.6° |
| C24 | C17 | N16 | H15 | 63.6° | 0.3° |
| N16 | C17 | C18 | C19 | 163.9° | 179.7° |
| N16 | C17 | C24 | C23 | 141.8° | 163.2° |
| N16 | C17 | C24 | C25 | 17.8° | 44.4° |
| C17 | N16 | C15 | H7 | 65.9° | 60.0° |
| C17 | N16 | C15 | H8 | 53.2° | 60.0° |
| N16 | C17 | C18 | H10 | 16.1° | 0.3° |
| N16 | C17 | C24 | H9 | 104.2° | 78.0° |
| C18 | C19 | C20 | C23 | 116.7° | 115.3° |
| C18 | C19 | C20 | H12 | 119.5° | 122.3° |
| C18 | C19 | C23 | H12 | 116.8° | 118.9° |
| C18 | C19 | C20 | O21 | 168.1° | 118.5° |
| C18 | C19 | C20 | O22 | 11.9° | 61.5° |
| C18 | C19 | C23 | C24 | 39.6° | 24.9° |
| C18 | C19 | C23 | H13 | 158.4° | 142.9° |
| C18 | C19 | C23 | H14 | 79.1° | 93.2° |
| C20 | C19 | C23 | H12 | 121.6° | 122.3° |
| C19 | C20 | O21 | O22 | 180.0° | 180.0° |
| C20 | C19 | C23 | C24 | 161.2° | 143.6° |
| C20 | C19 | C18 | H10 | 8.4° | 44.7° |
| C20 | C19 | C23 | H13 | 80.0° | 98.3° |
| C20 | C19 | C23 | H14 | 42.4° | 25.6° |
| C19 | C20 | O22 | H20 | 180.0° | 179.9° |
| C23 | C19 | C20 | O21 | 75.2° | 3.2° |
| C23 | C19 | C20 | O22 | 104.8° | 176.8° |
| C19 | C23 | C24 | H13 | 118.7° | 118.0° |
| C19 | C23 | C24 | H14 | 118.8° | 118.1° |
| C19 | C23 | C24 | C25 | 145.9° | 143.7° |
| C23 | C19 | C18 | H10 | 128.2° | 163.5° |
| C19 | C23 | H13 | H14 | 123.5° | 124.0° |
| C19 | C23 | C24 | H9 | 94.1° | 94.0° |
| O21 | C20 | C19 | H12 | 48.6° | 119.2° |
| O21 | C20 | O22 | H20 | 0.0° | 0.1° |
| O22 | C20 | C19 | H12 | 131.4° | 60.8° |
| C23 | C24 | C25 | H9 | 119.3° | 122.3° |
| C23 | C24 | C25 | F26 | 57.4° | 176.8° |
| C23 | C24 | C25 | F27 | 176.0° | 63.2° |
| C24 | C23 | C19 | H12 | 77.2° | 94.0° |
| C24 | C23 | H13 | H14 | 123.6° | 123.9° |
| C23 | C24 | C25 | H11 | 64.0° | 56.8° |
| C24 | C25 | F26 | F27 | 116.9° | 120.0° |
| C24 | C25 | F26 | H11 | 120.8° | 120.0° |
| C24 | C25 | F27 | H11 | 119.3° | 120.0° |
| C25 | C24 | C23 | H13 | 95.4° | 98.3° |
| C25 | C24 | C23 | H14 | 27.1° | 25.5° |
| F26 | C25 | F27 | H11 | 122.2° | 120.0° |
| F26 | C25 | C24 | H9 | 62.0° | 60.9° |
| F27 | C25 | C24 | H9 | 56.7° | 59.1° |
| O09 | P10 | O11 | O12 | 117.1° | 120.0° |
| O09 | P10 | O11 | O13 | 116.7° | 120.0° |
| O09 | P10 | O12 | O13 | 116.9° | 120.0° |
| P10 | O09 | C08 | H5 | 74.8° | 59.9° |
| P10 | O09 | C08 | H6 | 45.6° | 60.0° |
| O09 | P10 | O11 | H18 | 116.7° | 60.0° |
| O09 | P10 | O12 | H19 | 116.9° | 179.9° |
| O11 | P10 | O12 | O13 | 122.4° | 120.0° |
| O11 | P10 | O12 | H19 | 122.4° | 60.0° |
| O12 | P10 | O11 | H18 | 126.3° | 60.0° |
| O13 | P10 | O11 | H18 | 0.0° | 179.9° |
| O13 | P10 | O12 | H19 | 0.0° | 60.1° |
| H7 | C15 | N16 | H15 | 174.1° | 119.9° |
| H8 | C15 | N16 | H15 | 66.8° | 120.0° |
| H1 | C04 | H2 | H3 | 120.0° | 120.0° |
| H10 | C18 | C19 | H12 | 111.8° | 77.6° |
| H12 | C19 | C23 | H13 | 41.6° | 24.0° |
| H12 | C19 | C23 | H14 | 164.1° | 147.9° |
| H13 | C23 | C24 | H9 | 24.6° | 24.0° |
| H14 | C23 | C24 | H9 | 147.1° | 147.9° |
| H9 | C24 | C25 | H11 | 176.7° | 179.0° |
