84R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N37 | C31 | sing | 1.40Å | 1.39Å | |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C34 | O35 | sing | 1.36Å | 1.37Å | |
| C34 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C19 | sing | 1.48Å | 1.48Å | |
| N18 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C23 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| N20 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| C23 | S25 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | S25 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | N08 | sing | 1.39Å | 1.40Å | |
| N08 | C09 | sing | 1.47Å | 1.48Å | |
| N08 | C05 | sing | 1.47Å | 1.46Å | |
| C09 | C12 | sing | 1.53Å | 1.52Å | |
| C05 | C02 | sing | 1.53Å | 1.52Å | |
| C12 | O01 | sing | 1.43Å | 1.44Å | |
| C02 | O01 | sing | 1.43Å | 1.43Å | |
| C32 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| O35 | H14 | sing | 0.97Å | 0.95Å | |
| N37 | H15 | sing | 0.97Å | 1.00Å | |
| N37 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N37 | C31 | C32 | 120.2° | 120.0° |
| N37 | C31 | C29 | 120.3° | 120.0° |
| C31 | N37 | H15 | 109.5° | 120.0° |
| C31 | N37 | H16 | 109.5° | 120.0° |
| C32 | C31 | C29 | 119.5° | 120.0° |
| C31 | C32 | C34 | 119.5° | 120.2° |
| C31 | C32 | H1 | 120.3° | 119.9° |
| C31 | C29 | C26 | 121.9° | 119.9° |
| C31 | C29 | H13 | 119.0° | 120.0° |
| C32 | C34 | O35 | 122.5° | 120.0° |
| C32 | C34 | C27 | 120.9° | 120.1° |
| C34 | C32 | H1 | 120.2° | 119.9° |
| C29 | C26 | C27 | 116.5° | 119.9° |
| C29 | C26 | C19 | 123.2° | 120.0° |
| C26 | C29 | H13 | 119.1° | 120.1° |
| O35 | C34 | C27 | 116.6° | 119.9° |
| C34 | O35 | H14 | 109.5° | 114.0° |
| C34 | C27 | C26 | 121.7° | 120.0° |
| C34 | C27 | H12 | 119.2° | 120.0° |
| C27 | C26 | C19 | 120.3° | 120.0° |
| C26 | C27 | H12 | 119.1° | 120.1° |
| C26 | C19 | N18 | 119.9° | 118.8° |
| C26 | C19 | N20 | 115.9° | 118.8° |
| C19 | N18 | C17 | 114.7° | 121.1° |
| N18 | C19 | N20 | 124.2° | 122.3° |
| N18 | C17 | C21 | 123.1° | 129.7° |
| N18 | C17 | C16 | 123.6° | 117.9° |
| C19 | N20 | C15 | 124.3° | 120.7° |
| C17 | C21 | C23 | 112.4° | 115.8° |
| C21 | C17 | C16 | 113.3° | 112.5° |
| C17 | C21 | H2 | 123.8° | 122.1° |
| C21 | C23 | S25 | 111.9° | 110.8° |
| C23 | C21 | H2 | 123.8° | 122.2° |
| C21 | C23 | H11 | 124.1° | 124.7° |
| C17 | C16 | C15 | 119.7° | 119.0° |
| C17 | C16 | S25 | 108.6° | 109.5° |
| N20 | C15 | C16 | 113.4° | 119.0° |
| N20 | C15 | N08 | 117.5° | 120.5° |
| C23 | S25 | C16 | 93.9° | 91.5° |
| S25 | C23 | H11 | 124.0° | 124.6° |
| C15 | C16 | S25 | 131.7° | 131.6° |
| C16 | C15 | N08 | 129.1° | 120.5° |
| C15 | N08 | C09 | 120.0° | 111.0° |
| C15 | N08 | C05 | 124.8° | 111.0° |
| C09 | N08 | C05 | 112.3° | 110.7° |
| N08 | C09 | C12 | 110.5° | 109.3° |
| N08 | C09 | H7 | 109.2° | 109.5° |
| N08 | C09 | H8 | 109.2° | 109.5° |
| N08 | C05 | C02 | 107.7° | 109.3° |
| N08 | C05 | H5 | 109.9° | 109.5° |
| N08 | C05 | H6 | 109.9° | 109.5° |
| C09 | C12 | O01 | 111.6° | 109.3° |
| C12 | C09 | H7 | 109.2° | 109.5° |
| C12 | C09 | H8 | 109.2° | 109.5° |
| C09 | C12 | H9 | 108.9° | 109.5° |
| C09 | C12 | H10 | 108.9° | 109.5° |
| C05 | C02 | O01 | 109.0° | 109.2° |
| C05 | C02 | H3 | 109.6° | 109.5° |
| C05 | C02 | H4 | 109.6° | 109.5° |
| C02 | C05 | H5 | 109.9° | 109.5° |
| C02 | C05 | H6 | 109.9° | 109.5° |
| C12 | O01 | C02 | 111.2° | 113.8° |
| O01 | C12 | H9 | 108.9° | 109.5° |
| O01 | C12 | H10 | 109.0° | 109.6° |
| O01 | C02 | H3 | 109.6° | 109.5° |
| O01 | C02 | H4 | 109.6° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.4° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H15 | N37 | H16 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N37 | C31 | C32 | C29 | 180.0° | 180.0° |
| N37 | C31 | C32 | C34 | 179.9° | 180.0° |
| N37 | C31 | C29 | C26 | 179.6° | 179.4° |
| N37 | C31 | C32 | H1 | 0.1° | 0.3° |
| N37 | C31 | C29 | H13 | 0.4° | 0.3° |
| C31 | N37 | H15 | H16 | 120.0° | 179.9° |
| C31 | C32 | C34 | H1 | 180.0° | 179.7° |
| C32 | C31 | C29 | C26 | 0.4° | 0.6° |
| C31 | C32 | C34 | O35 | 179.7° | 179.8° |
| C31 | C32 | C34 | C27 | 0.2° | 0.3° |
| C32 | C31 | C29 | H13 | 179.6° | 179.8° |
| C32 | C31 | N37 | H15 | 180.0° | 0.1° |
| C32 | C31 | N37 | H16 | 60.0° | 179.9° |
| C29 | C31 | C32 | C34 | 0.0° | 0.0° |
| C31 | C29 | C26 | H13 | 180.0° | 179.2° |
| C31 | C29 | C26 | C27 | 0.9° | 0.8° |
| C31 | C29 | C26 | C19 | 179.2° | 179.7° |
| C29 | C31 | C32 | H1 | 180.0° | 179.7° |
| C29 | C31 | N37 | H15 | 0.1° | 179.9° |
| C29 | C31 | N37 | H16 | 120.1° | 0.0° |
| C32 | C34 | O35 | C27 | 179.5° | 179.9° |
| C32 | C34 | C27 | C26 | 0.7° | 0.0° |
| C32 | C34 | C27 | H12 | 179.3° | 179.9° |
| C32 | C34 | O35 | H14 | 180.0° | 90.0° |
| C29 | C26 | C27 | C34 | 1.0° | 0.5° |
| C29 | C26 | C27 | C19 | 178.4° | 179.5° |
| C29 | C26 | C19 | N18 | 17.8° | 0.5° |
| C29 | C26 | C19 | N20 | 163.5° | 179.5° |
| C29 | C26 | C27 | H12 | 179.0° | 179.5° |
| O35 | C34 | C27 | C26 | 179.8° | 179.9° |
| O35 | C34 | C32 | H1 | 0.4° | 0.1° |
| O35 | C34 | C27 | H12 | 0.2° | 0.0° |
| C34 | C27 | C26 | H12 | 180.0° | 180.0° |
| C34 | C27 | C26 | C19 | 179.4° | 180.0° |
| C27 | C34 | C32 | H1 | 179.8° | 180.0° |
| C27 | C34 | O35 | H14 | 0.5° | 90.1° |
| C27 | C26 | C19 | N18 | 160.5° | 180.0° |
| C27 | C26 | C19 | N20 | 18.2° | 0.0° |
| C27 | C26 | C29 | H13 | 179.2° | 180.0° |
| C26 | C19 | N18 | N20 | 178.6° | 180.0° |
| C26 | C19 | N18 | C17 | 179.0° | 180.0° |
| C26 | C19 | N20 | C15 | 178.8° | 180.0° |
| C19 | C26 | C27 | H12 | 0.6° | 0.0° |
| C19 | C26 | C29 | H13 | 0.8° | 0.5° |
| C19 | N18 | C17 | C21 | 179.8° | 180.0° |
| C19 | N18 | C17 | C16 | 0.3° | 0.0° |
| N18 | C19 | N20 | C15 | 0.1° | 0.1° |
| C17 | N18 | C19 | N20 | 0.4° | 0.0° |
| N18 | C17 | C21 | C16 | 179.9° | 180.0° |
| N18 | C17 | C21 | C23 | 179.8° | 180.0° |
| N18 | C17 | C16 | C15 | 0.1° | 0.0° |
| N18 | C17 | C16 | S25 | 179.7° | 180.0° |
| N18 | C17 | C21 | H2 | 0.2° | 0.3° |
| C19 | N20 | C15 | C16 | 0.2° | 0.1° |
| C19 | N20 | C15 | N08 | 179.9° | 180.0° |
| C17 | C21 | C23 | H2 | 180.0° | 179.7° |
| C17 | C21 | C23 | S25 | 0.2° | 0.0° |
| C21 | C17 | C16 | C15 | 179.8° | 180.0° |
| C21 | C17 | C16 | S25 | 0.2° | 0.0° |
| C17 | C21 | C23 | H11 | 179.8° | 180.0° |
| C23 | C21 | C17 | C16 | 0.0° | 0.0° |
| C21 | C23 | S25 | H11 | 180.0° | 180.0° |
| C21 | C23 | S25 | C16 | 0.3° | 0.0° |
| C17 | C16 | C15 | N20 | 0.3° | 0.0° |
| C17 | C16 | S25 | C23 | 0.3° | 0.0° |
| C17 | C16 | C15 | S25 | 179.5° | 179.9° |
| C17 | C16 | C15 | N08 | 179.8° | 180.0° |
| C16 | C17 | C21 | H2 | 180.0° | 179.7° |
| N20 | C15 | C16 | N08 | 179.8° | 180.0° |
| N20 | C15 | C16 | S25 | 179.8° | 180.0° |
| N20 | C15 | N08 | C09 | 9.6° | 0.0° |
| N20 | C15 | N08 | C05 | 149.8° | 123.6° |
| C23 | S25 | C16 | C15 | 179.8° | 180.0° |
| S25 | C23 | C21 | H2 | 179.8° | 179.7° |
| C16 | C15 | N08 | C09 | 170.5° | 180.0° |
| C16 | C15 | N08 | C05 | 30.1° | 56.4° |
| S25 | C16 | C15 | N08 | 0.3° | 0.1° |
| C16 | S25 | C23 | H11 | 179.7° | 180.0° |
| C15 | N08 | C09 | C05 | 161.8° | 123.7° |
| C15 | N08 | C09 | C12 | 145.7° | 177.6° |
| C15 | N08 | C05 | C02 | 141.2° | 177.6° |
| C15 | N08 | C05 | H5 | 21.4° | 62.4° |
| C15 | N08 | C05 | H6 | 99.1° | 57.7° |
| C15 | N08 | C09 | H7 | 94.2° | 62.4° |
| C15 | N08 | C09 | H8 | 25.6° | 57.7° |
| N08 | C09 | C12 | H7 | 120.2° | 120.0° |
| N08 | C09 | C12 | H8 | 120.2° | 119.9° |
| C09 | N08 | C05 | C02 | 58.1° | 58.6° |
| N08 | C09 | C12 | O01 | 50.5° | 56.8° |
| C09 | N08 | C05 | H5 | 177.8° | 61.3° |
| C09 | N08 | C05 | H6 | 61.7° | 178.6° |
| N08 | C09 | H7 | H8 | 119.5° | 120.1° |
| N08 | C09 | C12 | H9 | 170.8° | 63.1° |
| N08 | C09 | C12 | H10 | 69.8° | 176.8° |
| C05 | N08 | C09 | C12 | 52.5° | 58.6° |
| N08 | C05 | C02 | H5 | 119.7° | 119.9° |
| N08 | C05 | C02 | H6 | 119.7° | 120.0° |
| N08 | C05 | C02 | O01 | 62.6° | 56.9° |
| N08 | C05 | C02 | H3 | 57.3° | 176.8° |
| N08 | C05 | C02 | H4 | 177.5° | 63.1° |
| N08 | C05 | H5 | H6 | 120.8° | 120.1° |
| C05 | N08 | C09 | H7 | 67.7° | 61.3° |
| C05 | N08 | C09 | H8 | 172.6° | 178.6° |
| C09 | C12 | O01 | H9 | 120.3° | 119.9° |
| C09 | C12 | O01 | H10 | 120.3° | 120.0° |
| C09 | C12 | O01 | C02 | 57.2° | 58.7° |
| C12 | C09 | H7 | H8 | 119.5° | 120.1° |
| C09 | C12 | H9 | H10 | 119.0° | 120.1° |
| C05 | C02 | O01 | C12 | 63.2° | 58.7° |
| C05 | C02 | O01 | H3 | 119.9° | 119.9° |
| C05 | C02 | O01 | H4 | 119.9° | 120.0° |
| C05 | C02 | H3 | H4 | 120.2° | 120.1° |
| C02 | C05 | H5 | H6 | 120.8° | 120.1° |
| C12 | O01 | C02 | H3 | 56.7° | 178.6° |
| C12 | O01 | C02 | H4 | 176.9° | 61.3° |
| O01 | C12 | C09 | H7 | 69.6° | 63.1° |
| O01 | C12 | C09 | H8 | 170.7° | 176.8° |
| O01 | C12 | H9 | H10 | 119.1° | 120.2° |
| O01 | C02 | H3 | H4 | 120.2° | 120.2° |
| O01 | C02 | C05 | H5 | 177.7° | 63.1° |
| O01 | C02 | C05 | H6 | 57.1° | 176.8° |
| C02 | O01 | C12 | H9 | 177.5° | 61.2° |
| C02 | O01 | C12 | H10 | 63.1° | 178.6° |
| H2 | C21 | C23 | H11 | 0.2° | 0.3° |
| H3 | C02 | C05 | H5 | 62.4° | 56.9° |
| H3 | C02 | C05 | H6 | 177.1° | 63.3° |
| H4 | C02 | C05 | H5 | 57.7° | 177.0° |
| H4 | C02 | C05 | H6 | 62.8° | 56.8° |
| H7 | C09 | C12 | H9 | 50.7° | 177.0° |
| H7 | C09 | C12 | H10 | 170.0° | 56.9° |
| H8 | C09 | C12 | H9 | 69.0° | 56.9° |
| H8 | C09 | C12 | H10 | 50.3° | 63.2° |
