4CV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| N24 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| N24 | C25 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C28 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.37Å | Aromatic |
| C28 | C26 | sing | 1.46Å | 1.43Å | Aromatic |
| C28 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.33Å | 1.34Å | Aromatic |
| C26 | BR2 | sing | 1.89Å | 1.90Å | |
| C19 | N18 | sing | 1.38Å | 1.40Å | |
| O05 | S04 | doub | 1.42Å | 1.45Å | |
| N18 | C17 | sing | 1.40Å | 1.41Å | |
| C29 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| C17 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N03 | S04 | sing | 1.66Å | 1.72Å | |
| N03 | C02 | sing | 1.46Å | 1.48Å | |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| S04 | C07 | sing | 1.76Å | 1.76Å | |
| S04 | O06 | doub | 1.42Å | 1.46Å | |
| C07 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.42Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C16 | sing | 1.47Å | 1.46Å | |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N22 | C21 | 110.1° | 120.7° |
| N22 | C23 | N24 | 124.9° | 134.3° |
| N22 | C23 | C28 | 126.7° | 118.6° |
| N22 | C21 | N20 | 129.3° | 122.7° |
| N22 | C21 | H5 | 115.4° | 118.7° |
| C23 | N24 | C25 | 110.4° | 110.0° |
| N24 | C23 | C28 | 108.5° | 107.2° |
| C23 | N24 | H17 | 124.8° | 125.0° |
| N24 | C25 | C26 | 106.5° | 109.8° |
| C25 | N24 | H17 | 124.8° | 125.0° |
| N24 | C25 | H18 | 126.8° | 125.1° |
| C23 | C28 | C26 | 105.2° | 106.3° |
| C23 | C28 | C19 | 117.5° | 118.7° |
| C21 | N20 | C19 | 118.8° | 121.0° |
| N20 | C21 | H5 | 115.3° | 118.6° |
| C25 | C26 | C28 | 109.5° | 106.8° |
| C25 | C26 | BR2 | 124.3° | 126.6° |
| C26 | C25 | H18 | 126.8° | 125.1° |
| C26 | C28 | C19 | 137.3° | 135.1° |
| C28 | C26 | BR2 | 126.3° | 126.6° |
| C28 | C19 | N20 | 117.7° | 118.3° |
| C28 | C19 | N18 | 120.3° | 120.9° |
| N20 | C19 | N18 | 122.0° | 120.8° |
| C19 | N18 | C17 | 128.3° | 120.0° |
| C19 | N18 | H16 | 115.9° | 119.9° |
| O05 | S04 | N03 | 106.7° | 106.4° |
| O05 | S04 | C07 | 104.1° | 106.4° |
| O05 | S04 | O06 | 121.8° | 123.1° |
| N18 | C17 | C29 | 122.1° | 120.1° |
| N18 | C17 | C10 | 118.6° | 120.1° |
| C17 | N18 | H16 | 115.9° | 120.0° |
| C17 | C29 | C07 | 119.4° | 120.0° |
| C29 | C17 | C10 | 119.3° | 119.8° |
| C17 | C29 | H19 | 120.3° | 120.0° |
| C29 | C07 | S04 | 119.5° | 119.9° |
| C29 | C07 | C08 | 122.4° | 120.2° |
| C07 | C29 | H19 | 120.3° | 120.0° |
| C13 | C12 | N11 | 108.6° | 109.3° |
| C12 | C13 | O14 | 109.8° | 109.2° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.6° |
| C13 | C12 | H12 | 109.7° | 109.5° |
| C13 | C12 | H13 | 109.7° | 109.5° |
| C12 | N11 | C10 | 109.0° | 111.0° |
| C12 | N11 | C16 | 112.8° | 110.7° |
| N11 | C12 | H12 | 109.7° | 109.6° |
| N11 | C12 | H13 | 109.7° | 109.5° |
| C17 | C10 | N11 | 120.0° | 120.1° |
| C17 | C10 | C09 | 120.0° | 119.8° |
| S04 | N03 | C02 | 114.8° | 120.0° |
| N03 | S04 | C07 | 102.6° | 107.3° |
| N03 | S04 | O06 | 113.0° | 106.4° |
| S04 | N03 | H9 | 108.1° | 120.0° |
| N03 | C02 | H6 | 109.5° | 109.4° |
| N03 | C02 | H7 | 109.5° | 109.5° |
| N03 | C02 | H8 | 109.5° | 109.5° |
| C02 | N03 | H9 | 108.1° | 120.0° |
| C13 | O14 | C15 | 110.2° | 113.8° |
| O14 | C13 | H1 | 109.4° | 109.5° |
| O14 | C13 | H2 | 109.4° | 109.6° |
| C07 | S04 | O06 | 106.6° | 106.4° |
| S04 | C07 | C08 | 118.1° | 119.9° |
| C07 | C08 | C09 | 118.2° | 120.2° |
| C07 | C08 | H10 | 120.9° | 119.9° |
| N11 | C10 | C09 | 120.1° | 120.1° |
| C10 | N11 | C16 | 112.0° | 111.0° |
| C10 | C09 | C08 | 120.8° | 120.0° |
| C10 | C09 | H11 | 119.6° | 120.0° |
| N11 | C16 | C15 | 108.1° | 109.3° |
| N11 | C16 | H14 | 109.8° | 109.5° |
| N11 | C16 | H15 | 109.8° | 109.5° |
| C09 | C08 | H10 | 120.9° | 119.9° |
| C08 | C09 | H11 | 119.6° | 120.0° |
| O14 | C15 | C16 | 109.2° | 109.2° |
| O14 | C15 | H3 | 109.5° | 109.5° |
| O14 | C15 | H4 | 109.5° | 109.5° |
| C16 | C15 | H3 | 109.5° | 109.5° |
| C16 | C15 | H4 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.8° | 109.5° |
| C15 | C16 | H15 | 109.8° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.4° |
| H6 | C02 | H8 | 109.5° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.6° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C23 | N24 | C28 | 179.9° | 180.0° |
| N22 | C23 | N24 | C25 | 179.9° | 180.0° |
| C23 | N22 | C21 | N20 | 0.4° | 0.1° |
| N22 | C23 | C28 | C26 | 179.9° | 180.0° |
| N22 | C23 | C28 | C19 | 0.2° | 0.2° |
| C23 | N22 | C21 | H5 | 179.6° | 179.8° |
| N22 | C23 | N24 | H17 | 0.1° | 0.1° |
| C21 | N22 | C23 | N24 | 179.6° | 180.0° |
| C21 | N22 | C23 | C28 | 0.3° | 0.1° |
| N22 | C21 | N20 | H5 | 180.0° | 179.8° |
| N22 | C21 | N20 | C19 | 0.0° | 0.2° |
| C23 | N24 | C25 | H17 | 180.0° | 179.9° |
| C23 | N24 | C25 | C26 | 0.0° | 0.0° |
| N24 | C23 | C28 | C26 | 0.0° | 0.0° |
| N24 | C23 | C28 | C19 | 179.9° | 179.7° |
| C23 | N24 | C25 | H18 | 180.0° | 180.0° |
| C25 | N24 | C23 | C28 | 0.0° | 0.0° |
| N24 | C25 | C26 | H18 | 180.0° | 180.0° |
| N24 | C25 | C26 | C28 | 0.0° | 0.0° |
| N24 | C25 | C26 | BR2 | 179.8° | 179.6° |
| C23 | C28 | C26 | C25 | 0.0° | 0.0° |
| C23 | C28 | C26 | C19 | 179.9° | 179.7° |
| C23 | C28 | C19 | N20 | 0.7° | 0.5° |
| C23 | C28 | C26 | BR2 | 179.8° | 179.6° |
| C23 | C28 | C19 | N18 | 179.5° | 179.6° |
| C28 | C23 | N24 | H17 | 180.0° | 180.0° |
| C21 | N20 | C19 | C28 | 0.6° | 0.5° |
| C21 | N20 | C19 | N18 | 179.6° | 179.6° |
| C25 | C26 | C28 | BR2 | 179.8° | 179.6° |
| C25 | C26 | C28 | C19 | 179.9° | 179.7° |
| C26 | C25 | N24 | H17 | 180.0° | 179.9° |
| C26 | C28 | C19 | N20 | 179.5° | 179.8° |
| C26 | C28 | C19 | N18 | 0.4° | 0.1° |
| C28 | C26 | C25 | H18 | 180.0° | 180.0° |
| C28 | C19 | N20 | N18 | 179.8° | 179.9° |
| C19 | C28 | C26 | BR2 | 0.3° | 0.1° |
| C28 | C19 | N18 | C17 | 172.0° | 173.6° |
| C28 | C19 | N18 | H16 | 8.0° | 6.4° |
| N20 | C19 | N18 | C17 | 8.2° | 6.5° |
| C19 | N20 | C21 | H5 | 180.0° | 180.0° |
| N20 | C19 | N18 | H16 | 171.8° | 173.5° |
| BR2 | C26 | C25 | H18 | 0.2° | 0.4° |
| C19 | N18 | C17 | H16 | 180.0° | 180.0° |
| C19 | N18 | C17 | C29 | 16.2° | 18.7° |
| C19 | N18 | C17 | C10 | 164.1° | 161.3° |
| O05 | S04 | C07 | C29 | 74.3° | 156.2° |
| O05 | S04 | N03 | C07 | 109.2° | 113.6° |
| O05 | S04 | N03 | O06 | 136.5° | 132.9° |
| O05 | S04 | N03 | C02 | 147.2° | 178.5° |
| O05 | S04 | C07 | O06 | 129.9° | 132.9° |
| O05 | S04 | C07 | C08 | 105.0° | 23.6° |
| O05 | S04 | N03 | H9 | 26.4° | 1.4° |
| N18 | C17 | C29 | C10 | 179.7° | 180.0° |
| N18 | C17 | C29 | C07 | 179.6° | 179.9° |
| N18 | C17 | C10 | N11 | 0.5° | 0.0° |
| N18 | C17 | C10 | C09 | 179.6° | 179.7° |
| N18 | C17 | C29 | H19 | 0.4° | 0.0° |
| C17 | C29 | C07 | H19 | 180.0° | 179.9° |
| C17 | C29 | C07 | S04 | 179.0° | 180.0° |
| C17 | C29 | C07 | C08 | 0.2° | 0.2° |
| C29 | C17 | C10 | N11 | 179.8° | 180.0° |
| C29 | C17 | C10 | C09 | 0.1° | 0.3° |
| C29 | C17 | N18 | H16 | 163.8° | 161.3° |
| C07 | C29 | C17 | C10 | 0.1° | 0.1° |
| C29 | C07 | S04 | N03 | 36.8° | 90.2° |
| C29 | C07 | S04 | C08 | 179.3° | 179.8° |
| C29 | C07 | S04 | O06 | 155.7° | 23.3° |
| C29 | C07 | C08 | C09 | 0.5° | 0.2° |
| C29 | C07 | C08 | H10 | 179.5° | 179.8° |
| C13 | C12 | N11 | H12 | 119.9° | 119.9° |
| C13 | C12 | N11 | H13 | 119.8° | 119.9° |
| C12 | C13 | O14 | H1 | 120.1° | 119.9° |
| C12 | C13 | O14 | H2 | 120.1° | 120.0° |
| C13 | C12 | N11 | C10 | 179.0° | 177.6° |
| C13 | C12 | N11 | C16 | 55.9° | 58.6° |
| C12 | C13 | O14 | C15 | 62.4° | 58.7° |
| C12 | C13 | H1 | H2 | 119.8° | 120.1° |
| C13 | C12 | H12 | H13 | 120.4° | 120.1° |
| C12 | N11 | C10 | C17 | 77.9° | 116.7° |
| N11 | C12 | C13 | O14 | 57.1° | 56.8° |
| C12 | N11 | C10 | C16 | 125.5° | 123.6° |
| C12 | N11 | C10 | C09 | 102.0° | 63.6° |
| C12 | N11 | C16 | C15 | 56.8° | 58.6° |
| N11 | C12 | C13 | H1 | 63.0° | 63.0° |
| N11 | C12 | C13 | H2 | 177.2° | 176.9° |
| N11 | C12 | H12 | H13 | 120.4° | 120.1° |
| C12 | N11 | C16 | H14 | 63.0° | 178.6° |
| C12 | N11 | C16 | H15 | 176.6° | 61.3° |
| C17 | C10 | N11 | C09 | 179.9° | 179.7° |
| C17 | C10 | N11 | C16 | 156.6° | 119.7° |
| C17 | C10 | C09 | C08 | 0.1° | 0.3° |
| C17 | C10 | C09 | H11 | 179.9° | 179.7° |
| C10 | C17 | N18 | H16 | 15.9° | 18.7° |
| C10 | C17 | C29 | H19 | 180.0° | 180.0° |
| S04 | N03 | C02 | H9 | 120.8° | 179.9° |
| N03 | S04 | C07 | O06 | 118.9° | 113.5° |
| N03 | S04 | C07 | C08 | 143.8° | 90.0° |
| S04 | N03 | C02 | H6 | 180.0° | 179.9° |
| S04 | N03 | C02 | H7 | 60.0° | 60.0° |
| S04 | N03 | C02 | H8 | 60.0° | 60.1° |
| C02 | N03 | S04 | C07 | 103.6° | 65.0° |
| C02 | N03 | S04 | O06 | 10.8° | 48.6° |
| N03 | C02 | H6 | H7 | 120.0° | 119.9° |
| N03 | C02 | H6 | H8 | 120.0° | 120.0° |
| N03 | C02 | H7 | H8 | 120.0° | 120.1° |
| C13 | O14 | C15 | C16 | 63.3° | 58.7° |
| O14 | C13 | H1 | H2 | 119.8° | 120.1° |
| C13 | O14 | C15 | H3 | 56.7° | 61.3° |
| C13 | O14 | C15 | H4 | 176.8° | 178.7° |
| O14 | C13 | C12 | H12 | 62.7° | 63.1° |
| O14 | C13 | C12 | H13 | 177.0° | 176.8° |
| S04 | C07 | C08 | C09 | 178.8° | 180.0° |
| C07 | S04 | N03 | H9 | 135.6° | 115.0° |
| S04 | C07 | C08 | H10 | 1.2° | 0.0° |
| S04 | C07 | C29 | H19 | 1.0° | 0.0° |
| O06 | S04 | C07 | C08 | 24.9° | 156.5° |
| O06 | S04 | N03 | H9 | 110.0° | 131.5° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C07 | C08 | C09 | H10 | 180.0° | 180.0° |
| C07 | C08 | C09 | H11 | 179.6° | 180.0° |
| C08 | C07 | C29 | H19 | 179.7° | 179.7° |
| N11 | C10 | C09 | C08 | 180.0° | 180.0° |
| C10 | N11 | C16 | C15 | 179.8° | 177.6° |
| N11 | C10 | C09 | H11 | 0.0° | 0.1° |
| C10 | N11 | C12 | H12 | 61.1° | 62.4° |
| C10 | N11 | C12 | H13 | 59.2° | 57.7° |
| C10 | N11 | C16 | H14 | 60.3° | 57.7° |
| C10 | N11 | C16 | H15 | 60.0° | 62.4° |
| C09 | C10 | N11 | C16 | 23.5° | 59.9° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | H10 | 179.6° | 179.9° |
| N11 | C16 | C15 | O14 | 58.9° | 56.9° |
| N11 | C16 | C15 | H14 | 119.8° | 120.0° |
| N11 | C16 | C15 | H15 | 119.8° | 119.9° |
| N11 | C16 | C15 | H3 | 61.1° | 63.1° |
| N11 | C16 | C15 | H4 | 178.9° | 176.8° |
| C16 | N11 | C12 | H12 | 63.9° | 61.3° |
| C16 | N11 | C12 | H13 | 175.7° | 178.5° |
| N11 | C16 | H14 | H15 | 120.6° | 120.1° |
| O14 | C15 | C16 | H3 | 120.0° | 120.0° |
| O14 | C15 | C16 | H4 | 120.0° | 119.9° |
| C15 | O14 | C13 | H1 | 57.6° | 61.2° |
| C15 | O14 | C13 | H2 | 177.5° | 178.7° |
| O14 | C15 | H3 | H4 | 120.1° | 120.1° |
| O14 | C15 | C16 | H14 | 60.9° | 176.8° |
| O14 | C15 | C16 | H15 | 178.7° | 63.1° |
| C16 | C15 | H3 | H4 | 120.1° | 120.1° |
| C15 | C16 | H14 | H15 | 120.6° | 120.1° |
| H1 | C13 | C12 | H12 | 177.2° | 177.0° |
| H1 | C13 | C12 | H13 | 56.9° | 56.9° |
| H2 | C13 | C12 | H12 | 57.3° | 56.9° |
| H2 | C13 | C12 | H13 | 63.0° | 63.2° |
| H3 | C15 | C16 | H14 | 179.1° | 56.8° |
| H3 | C15 | C16 | H15 | 58.7° | 176.9° |
| H4 | C15 | C16 | H14 | 59.1° | 63.2° |
| H4 | C15 | C16 | H15 | 61.3° | 56.9° |
| H6 | C02 | H7 | H8 | 120.0° | 120.0° |
| H6 | C02 | N03 | H9 | 59.2° | 0.0° |
| H7 | C02 | N03 | H9 | 179.2° | 119.9° |
| H8 | C02 | N03 | H9 | 60.8° | 120.0° |
| H10 | C08 | C09 | H11 | 0.4° | 0.0° |
| H17 | N24 | C25 | H18 | 0.1° | 0.1° |
