VPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.46Å | |
| C02 | N23 | doub | 1.33Å | 1.32Å | Aromatic |
| C02 | N03 | sing | 1.33Å | 1.32Å | Aromatic |
| N23 | C14 | sing | 1.33Å | 1.33Å | Aromatic |
| N03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.45Å | |
| C14 | N13 | doub | 1.33Å | 1.32Å | Aromatic |
| N15 | C16 | sing | 1.40Å | 1.45Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| S06 | C05 | sing | 1.81Å | 1.82Å | |
| S06 | C07 | sing | 1.76Å | 1.81Å | |
| C04 | N13 | sing | 1.32Å | 1.33Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C16 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N08 | C07 | doub | 1.30Å | 1.33Å | Aromatic |
| N08 | N09 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | S12 | sing | 1.76Å | 1.72Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.37Å | |
| N09 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| S12 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | N11 | sing | 1.39Å | 1.45Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| N11 | C1 | sing | 1.47Å | 29.41Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.54Å | 0.00Å | |
| C3 | C4 | sing | 1.55Å | 0.00Å | |
| C4 | C5 | sing | 1.55Å | 0.00Å | |
| C5 | O1 | sing | 1.44Å | 0.00Å | |
| O1 | C2 | sing | 1.44Å | 0.00Å | |
| C1 | H10 | sing | 1.09Å | 0.00Å | |
| C1 | H12 | sing | 1.09Å | 0.00Å | |
| C2 | H13 | sing | 1.09Å | 0.00Å | |
| C3 | H14 | sing | 1.09Å | 0.00Å | |
| C3 | H15 | sing | 1.09Å | 0.00Å | |
| C4 | H16 | sing | 1.09Å | 0.00Å | |
| C4 | H17 | sing | 1.09Å | 0.00Å | |
| C5 | H18 | sing | 1.09Å | 0.00Å | |
| C5 | H19 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N23 | 122.1° | 120.1° |
| N01 | C02 | N03 | 118.8° | 120.0° |
| C02 | N01 | H7 | 109.5° | 119.9° |
| C02 | N01 | H8 | 109.5° | 120.0° |
| N23 | C02 | N03 | 119.1° | 119.9° |
| C02 | N23 | C14 | 120.5° | 119.8° |
| C02 | N03 | C04 | 120.7° | 120.1° |
| N23 | C14 | N15 | 117.3° | 120.0° |
| N23 | C14 | N13 | 120.0° | 119.9° |
| N03 | C04 | N13 | 120.3° | 120.2° |
| N03 | C04 | C05 | 118.4° | 119.9° |
| N15 | C14 | N13 | 122.7° | 120.1° |
| C14 | N15 | C16 | 127.7° | 120.0° |
| C14 | N15 | H11 | 116.2° | 120.0° |
| C14 | N13 | C04 | 119.3° | 120.1° |
| N15 | C16 | C17 | 118.1° | 120.0° |
| N15 | C16 | C22 | 122.5° | 120.1° |
| C16 | N15 | H11 | 116.1° | 120.0° |
| C16 | C17 | C18 | 120.9° | 119.9° |
| C17 | C16 | C22 | 119.4° | 119.9° |
| C16 | C17 | H1 | 119.5° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.1° |
| C18 | C17 | H1 | 119.6° | 120.1° |
| C17 | C18 | H6 | 120.4° | 120.0° |
| C05 | S06 | C07 | 106.6° | 103.0° |
| S06 | C05 | C04 | 105.6° | 109.5° |
| S06 | C05 | H4 | 110.4° | 109.5° |
| S06 | C05 | H5 | 110.4° | 109.5° |
| S06 | C07 | N08 | 128.8° | 125.4° |
| S06 | C07 | S12 | 124.0° | 125.4° |
| N13 | C04 | C05 | 121.3° | 119.9° |
| C04 | C05 | H4 | 110.4° | 109.5° |
| C04 | C05 | H5 | 110.4° | 109.4° |
| C16 | C22 | C21 | 119.7° | 120.0° |
| C16 | C22 | H3 | 120.2° | 120.0° |
| C18 | C19 | C21 | 120.2° | 120.1° |
| C18 | C19 | F20 | 119.8° | 119.9° |
| C19 | C18 | H6 | 120.3° | 120.0° |
| C07 | N08 | N09 | 115.5° | 115.6° |
| N08 | C07 | S12 | 107.2° | 109.2° |
| N08 | N09 | C10 | 116.6° | 115.6° |
| C07 | S12 | C10 | 94.4° | 90.4° |
| C22 | C21 | C19 | 120.5° | 120.0° |
| C22 | C21 | H2 | 119.7° | 119.9° |
| C21 | C22 | H3 | 120.2° | 120.0° |
| C21 | C19 | F20 | 120.0° | 119.9° |
| C19 | C21 | H2 | 119.8° | 120.0° |
| N09 | C10 | S12 | 106.2° | 109.2° |
| N09 | C10 | N11 | 127.3° | 125.4° |
| S12 | C10 | N11 | 126.5° | 125.4° |
| C10 | N11 | H9 | 124.1° | 120.0° |
| C10 | N11 | C1 | 28.0° | 120.0° |
| H4 | C05 | H5 | 109.5° | 109.4° |
| H7 | N01 | H8 | 109.5° | 120.0° |
| H9 | N11 | C1 | 124.1° | 119.9° |
| N11 | C1 | C2 | 90.0° | 109.5° |
| N11 | C1 | H10 | 90.0° | 109.4° |
| N11 | C1 | H12 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.9° |
| C1 | C2 | O1 | 90.0° | 109.9° |
| C2 | C1 | H10 | 90.0° | 109.5° |
| C2 | C1 | H12 | 90.0° | 109.5° |
| C1 | C2 | H13 | 90.0° | 109.9° |
| C2 | C3 | C4 | 90.0° | 104.2° |
| C3 | C2 | O1 | 90.0° | 107.3° |
| C3 | C2 | H13 | 90.0° | 109.9° |
| C2 | C3 | H14 | 90.0° | 110.5° |
| C2 | C3 | H15 | 90.0° | 110.5° |
| C3 | C4 | C5 | 90.0° | 102.1° |
| C4 | C3 | H14 | 90.0° | 110.5° |
| C4 | C3 | H15 | 90.0° | 110.5° |
| C3 | C4 | H16 | 90.0° | 110.9° |
| C3 | C4 | H17 | 90.0° | 110.9° |
| C4 | C5 | O1 | 90.0° | 103.5° |
| C5 | C4 | H16 | 90.0° | 110.9° |
| C5 | C4 | H17 | 90.0° | 110.9° |
| C4 | C5 | H18 | 90.0° | 110.6° |
| C4 | C5 | H19 | 90.0° | 110.6° |
| C5 | O1 | C2 | 90.0° | 107.0° |
| O1 | C5 | H18 | 90.0° | 110.6° |
| O1 | C5 | H19 | 90.0° | 110.7° |
| O1 | C2 | H13 | 90.0° | 109.9° |
| H10 | C1 | H12 | 90.0° | 109.5° |
| H14 | C3 | H15 | 90.0° | 110.5° |
| H16 | C4 | H17 | 90.0° | 110.9° |
| H18 | C5 | H19 | 90.0° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N23 | N03 | 179.8° | 179.7° |
| N01 | C02 | N23 | C14 | 179.6° | 179.7° |
| N01 | C02 | N03 | C04 | 179.5° | 179.7° |
| C02 | N01 | H7 | H8 | 120.0° | 179.9° |
| N23 | C02 | N03 | C04 | 0.3° | 0.0° |
| C02 | N23 | C14 | N15 | 179.3° | 180.0° |
| C02 | N23 | C14 | N13 | 0.9° | 0.1° |
| N23 | C02 | N01 | H7 | 0.0° | 0.0° |
| N23 | C02 | N01 | H8 | 120.0° | 179.9° |
| N03 | C02 | N23 | C14 | 0.6° | 0.0° |
| C02 | N03 | C04 | N13 | 1.0° | 0.1° |
| C02 | N03 | C04 | C05 | 179.7° | 180.0° |
| N03 | C02 | N01 | H7 | 179.8° | 179.7° |
| N03 | C02 | N01 | H8 | 59.8° | 0.2° |
| N23 | C14 | N15 | N13 | 179.8° | 179.9° |
| N23 | C14 | N15 | C16 | 178.7° | 5.5° |
| N23 | C14 | N13 | C04 | 0.2° | 0.1° |
| N23 | C14 | N15 | H11 | 1.3° | 174.5° |
| N03 | C04 | N13 | C14 | 0.7° | 0.1° |
| N03 | C04 | C05 | S06 | 117.6° | 90.0° |
| N03 | C04 | N13 | C05 | 179.3° | 180.0° |
| N03 | C04 | C05 | H4 | 123.0° | 30.0° |
| N03 | C04 | C05 | H5 | 1.7° | 150.0° |
| C14 | N15 | C16 | H11 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 155.1° | 33.2° |
| N15 | C14 | N13 | C04 | 179.9° | 180.0° |
| C14 | N15 | C16 | C22 | 26.0° | 146.7° |
| N13 | C14 | N15 | C16 | 1.5° | 174.5° |
| C14 | N13 | C04 | C05 | 180.0° | 179.9° |
| N13 | C14 | N15 | H11 | 178.5° | 5.6° |
| N15 | C16 | C17 | C22 | 178.9° | 179.9° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C22 | C21 | 179.7° | 180.0° |
| N15 | C16 | C17 | H1 | 0.1° | 0.3° |
| N15 | C16 | C22 | H3 | 0.4° | 0.1° |
| C16 | C17 | C18 | H1 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C16 | C22 | C21 | 0.8° | 0.0° |
| C17 | C16 | C22 | H3 | 179.3° | 179.9° |
| C16 | C17 | C18 | H6 | 179.2° | 180.0° |
| C17 | C16 | N15 | H11 | 24.9° | 146.8° |
| C18 | C17 | C16 | C22 | 1.0° | 0.0° |
| C17 | C18 | C19 | H6 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 0.5° | 0.0° |
| C17 | C18 | C19 | F20 | 179.8° | 180.0° |
| S06 | C05 | C04 | N13 | 61.7° | 90.0° |
| S06 | C05 | C04 | H4 | 119.4° | 120.1° |
| S06 | C05 | C04 | H5 | 119.4° | 120.0° |
| C05 | S06 | C07 | N08 | 134.7° | 0.1° |
| C05 | S06 | C07 | S12 | 44.8° | 180.0° |
| S06 | C05 | H4 | H5 | 121.8° | 120.0° |
| C07 | S06 | C05 | C04 | 89.5° | 179.9° |
| S06 | C07 | N08 | S12 | 179.5° | 179.9° |
| S06 | C07 | N08 | N09 | 179.6° | 179.9° |
| S06 | C07 | S12 | C10 | 179.7° | 180.0° |
| C07 | S06 | C05 | H4 | 29.9° | 60.0° |
| C07 | S06 | C05 | H5 | 151.1° | 60.0° |
| N13 | C04 | C05 | H4 | 57.7° | 149.9° |
| N13 | C04 | C05 | H5 | 178.9° | 30.0° |
| C04 | C05 | H4 | H5 | 121.8° | 119.9° |
| C16 | C22 | C21 | H3 | 180.0° | 179.9° |
| C16 | C22 | C21 | C19 | 0.4° | 0.0° |
| C22 | C16 | C17 | H1 | 179.0° | 179.8° |
| C16 | C22 | C21 | H2 | 179.6° | 180.0° |
| C22 | C16 | N15 | H11 | 154.0° | 33.3° |
| C18 | C19 | C21 | C22 | 0.3° | 0.0° |
| C18 | C19 | C21 | F20 | 179.8° | 179.9° |
| C19 | C18 | C17 | H1 | 179.2° | 179.7° |
| C18 | C19 | C21 | H2 | 179.8° | 180.0° |
| C07 | N08 | N09 | C10 | 0.6° | 0.1° |
| N08 | C07 | S12 | C10 | 0.8° | 0.1° |
| N09 | N08 | C07 | S12 | 0.9° | 0.0° |
| N08 | N09 | C10 | S12 | 0.0° | 0.2° |
| N08 | N09 | C10 | N11 | 179.7° | 180.0° |
| C07 | S12 | C10 | N09 | 0.5° | 0.2° |
| C07 | S12 | C10 | N11 | 179.9° | 180.0° |
| C22 | C21 | C19 | H2 | 180.0° | 180.0° |
| C22 | C21 | C19 | F20 | 180.0° | 179.9° |
| C19 | C21 | C22 | H3 | 179.6° | 179.9° |
| C21 | C19 | C18 | H6 | 179.5° | 180.0° |
| F20 | C19 | C21 | H2 | 0.0° | 0.1° |
| F20 | C19 | C18 | H6 | 0.2° | 0.1° |
| N09 | C10 | S12 | N11 | 179.6° | 179.8° |
| N09 | C10 | N11 | H9 | 170.8° | 180.0° |
| N09 | C10 | N11 | C1 | 71.1° | 0.0° |
| S12 | C10 | N11 | H9 | 9.6° | 0.3° |
| S12 | C10 | N11 | C1 | 109.3° | 179.7° |
| C10 | N11 | H9 | C1 | 34.0° | 180.0° |
| C10 | N11 | C1 | C2 | 90.0° | 180.0° |
| C10 | N11 | C1 | H10 | 90.0° | 60.0° |
| C10 | N11 | C1 | H12 | 90.0° | 60.0° |
| H1 | C17 | C18 | H6 | 0.8° | 0.2° |
| H2 | C21 | C22 | H3 | 0.4° | 0.1° |
| H9 | N11 | C1 | C2 | 90.0° | 0.0° |
| H9 | N11 | C1 | H10 | 90.0° | 120.0° |
| H9 | N11 | C1 | H12 | 90.0° | 120.0° |
| N11 | C1 | C2 | H10 | 90.0° | 120.0° |
| N11 | C1 | C2 | H12 | 90.0° | 120.0° |
| N11 | C1 | C2 | C3 | 90.0° | 180.0° |
| N11 | C1 | C2 | O1 | 90.0° | 62.1° |
| N11 | C1 | H10 | H12 | 90.0° | 120.0° |
| N11 | C1 | C2 | H13 | 90.0° | 59.0° |
| C1 | C2 | C3 | O1 | 90.0° | 119.5° |
| C1 | C2 | C3 | H13 | 90.0° | 121.0° |
| C1 | C2 | C3 | C4 | 90.0° | 121.5° |
| C1 | C2 | O1 | C5 | 90.0° | 145.9° |
| C1 | C2 | O1 | H13 | 90.0° | 121.0° |
| C2 | C1 | H10 | H12 | 90.0° | 120.0° |
| C1 | C2 | C3 | H14 | 90.0° | 119.9° |
| C1 | C2 | C3 | H15 | 90.0° | 2.7° |
| C2 | C3 | C4 | H14 | 90.0° | 118.6° |
| C2 | C3 | C4 | H15 | 90.0° | 118.7° |
| C2 | C3 | C4 | C5 | 90.0° | 20.9° |
| C3 | C2 | O1 | C5 | 90.0° | 26.5° |
| C3 | C2 | O1 | H13 | 90.0° | 119.5° |
| C3 | C2 | C1 | H10 | 90.0° | 60.0° |
| C3 | C2 | C1 | H12 | 90.0° | 60.0° |
| C2 | C3 | H14 | H15 | 90.0° | 122.6° |
| C2 | C3 | C4 | H16 | 90.0° | 139.1° |
| C2 | C3 | C4 | H17 | 90.0° | 97.3° |
| C3 | C4 | C5 | H16 | 90.0° | 118.2° |
| C3 | C4 | C5 | H17 | 90.0° | 118.2° |
| C3 | C4 | C5 | O1 | 90.0° | 37.0° |
| C4 | C3 | C2 | O1 | 90.0° | 2.0° |
| C4 | C3 | C2 | H13 | 90.0° | 117.5° |
| C4 | C3 | H14 | H15 | 90.0° | 122.7° |
| C3 | C4 | H16 | H17 | 90.0° | 123.6° |
| C3 | C4 | C5 | H18 | 90.0° | 81.5° |
| C3 | C4 | C5 | H19 | 90.0° | 155.5° |
| C4 | C5 | O1 | H18 | 90.0° | 118.5° |
| C4 | C5 | O1 | H19 | 90.0° | 118.5° |
| C4 | C5 | O1 | C2 | 90.0° | 40.0° |
| C5 | C4 | C3 | H14 | 90.0° | 97.8° |
| C5 | C4 | C3 | H15 | 90.0° | 139.6° |
| C5 | C4 | H16 | H17 | 90.0° | 123.7° |
| C4 | C5 | H18 | H19 | 90.0° | 122.9° |
| C5 | O1 | C2 | H13 | 90.0° | 93.0° |
| O1 | C5 | C4 | H16 | 90.0° | 155.2° |
| O1 | C5 | C4 | H17 | 90.0° | 81.2° |
| O1 | C5 | H18 | H19 | 90.0° | 123.0° |
| O1 | C2 | C1 | H10 | 90.0° | 177.9° |
| O1 | C2 | C1 | H12 | 90.0° | 57.9° |
| O1 | C2 | C3 | H14 | 90.0° | 120.6° |
| O1 | C2 | C3 | H15 | 90.0° | 116.8° |
| C2 | O1 | C5 | H18 | 90.0° | 78.5° |
| C2 | O1 | C5 | H19 | 90.0° | 158.5° |
| H10 | C1 | C2 | H13 | 90.0° | 61.0° |
| H12 | C1 | C2 | H13 | 90.0° | 179.0° |
| H13 | C2 | C3 | H14 | 90.0° | 1.1° |
| H13 | C2 | C3 | H15 | 90.0° | 123.7° |
| H14 | C3 | C4 | H16 | 90.0° | 20.4° |
| H14 | C3 | C4 | H17 | 90.0° | 144.1° |
| H15 | C3 | C4 | H16 | 90.0° | 102.2° |
| H15 | C3 | C4 | H17 | 90.0° | 21.4° |
| H16 | C4 | C5 | H18 | 90.0° | 36.7° |
| H16 | C4 | C5 | H19 | 90.0° | 86.3° |
| H17 | C4 | C5 | H18 | 90.0° | 160.3° |
| H17 | C4 | C5 | H19 | 90.0° | 37.4° |
