95I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | N11 | sing | 1.35Å | 1.46Å | |
| C02 | S01 | doub | 1.71Å | 1.60Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C12 | sing | 1.53Å | 1.54Å | |
| N21 | C17 | sing | 1.34Å | 1.32Å | Aromatic |
| N21 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C20 | N19 | sing | 1.35Å | 1.32Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.33Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.27Å | |
| C13 | O15 | sing | 1.34Å | 1.27Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| O15 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C07 | C08 | C09 | 118.7° | 120.0° |
| C08 | C07 | H6 | 120.0° | 120.0° |
| C07 | C08 | H7 | 120.6° | 120.0° |
| C07 | C06 | C05 | 121.4° | 120.0° |
| C07 | C06 | H5 | 119.3° | 120.0° |
| C06 | C07 | H6 | 120.0° | 120.0° |
| C08 | C09 | C10 | 121.2° | 120.0° |
| C09 | C08 | H7 | 120.6° | 120.0° |
| C08 | C09 | H8 | 119.4° | 120.0° |
| C06 | C05 | C10 | 118.4° | 120.0° |
| C06 | C05 | C04 | 120.9° | 120.0° |
| C05 | C06 | H5 | 119.3° | 120.0° |
| C09 | C10 | C05 | 120.3° | 120.0° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C10 | C09 | H8 | 119.4° | 120.0° |
| C10 | C05 | C04 | 120.7° | 120.0° |
| C05 | C10 | H1 | 119.9° | 120.0° |
| C05 | C04 | N03 | 112.1° | 109.5° |
| C05 | C04 | H3 | 108.8° | 109.5° |
| C05 | C04 | H4 | 108.8° | 109.5° |
| C04 | N03 | C02 | 119.8° | 120.0° |
| N03 | C04 | H3 | 108.8° | 109.5° |
| N03 | C04 | H4 | 108.8° | 109.5° |
| C04 | N03 | H13 | 120.1° | 120.0° |
| N03 | C02 | N11 | 120.2° | 120.0° |
| N03 | C02 | S01 | 119.7° | 120.0° |
| C02 | N03 | H13 | 120.1° | 120.0° |
| N11 | C02 | S01 | 120.1° | 120.0° |
| C02 | N11 | C12 | 123.6° | 120.0° |
| C02 | N11 | H14 | 118.2° | 120.0° |
| N11 | C12 | C16 | 97.8° | 109.5° |
| N11 | C12 | C13 | 125.9° | 109.4° |
| N11 | C12 | H9 | 107.3° | 109.5° |
| C12 | N11 | H14 | 118.2° | 120.0° |
| C17 | C16 | C12 | 115.4° | 109.5° |
| C16 | C17 | N21 | 125.5° | 126.0° |
| C16 | C17 | C18 | 127.7° | 126.0° |
| C17 | C16 | H10 | 108.0° | 109.4° |
| C17 | C16 | H11 | 108.0° | 109.5° |
| C16 | C12 | C13 | 111.7° | 109.5° |
| C16 | C12 | H9 | 106.5° | 109.5° |
| C12 | C16 | H10 | 108.0° | 109.5° |
| C12 | C16 | H11 | 108.0° | 109.5° |
| C17 | N21 | C20 | 108.2° | 109.3° |
| N21 | C17 | C18 | 106.7° | 108.0° |
| N21 | C20 | N19 | 110.2° | 108.7° |
| N21 | C20 | H2 | 124.9° | 125.7° |
| C17 | C18 | N19 | 107.4° | 106.8° |
| C17 | C18 | H12 | 126.3° | 126.6° |
| C12 | C13 | O14 | 124.5° | 120.0° |
| C12 | C13 | O15 | 117.2° | 120.0° |
| C13 | C12 | H9 | 106.2° | 109.5° |
| C20 | N19 | C18 | 107.4° | 107.2° |
| N19 | C20 | H2 | 124.8° | 125.6° |
| C20 | N19 | H15 | 126.3° | 126.4° |
| N19 | C18 | H12 | 126.3° | 126.6° |
| C18 | N19 | H15 | 126.3° | 126.4° |
| O14 | C13 | O15 | 118.3° | 120.0° |
| C13 | O15 | H17 | 109.5° | 117.0° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H6 | 180.0° | 179.8° |
| C07 | C08 | C09 | H7 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.5° |
| C08 | C07 | C06 | H5 | 179.2° | 180.0° |
| C07 | C08 | C09 | H8 | 179.8° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.2° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.7° | 0.0° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C06 | C07 | C08 | H7 | 179.5° | 180.0° |
| C08 | C09 | C10 | H8 | 180.0° | 179.5° |
| C08 | C09 | C10 | C05 | 0.1° | 0.5° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C07 | H6 | 179.4° | 180.0° |
| C06 | C05 | C10 | C09 | 0.3° | 0.2° |
| C06 | C05 | C10 | C04 | 179.0° | 180.0° |
| C06 | C05 | C04 | N03 | 72.0° | 90.0° |
| C06 | C05 | C10 | H1 | 179.7° | 180.0° |
| C06 | C05 | C04 | H3 | 48.4° | 30.0° |
| C06 | C05 | C04 | H4 | 167.6° | 150.0° |
| C05 | C06 | C07 | H6 | 179.2° | 179.7° |
| C09 | C10 | C05 | H1 | 180.0° | 179.8° |
| C09 | C10 | C05 | C04 | 179.3° | 179.8° |
| C10 | C09 | C08 | H7 | 179.8° | 179.7° |
| C10 | C05 | C04 | N03 | 109.0° | 90.0° |
| C10 | C05 | C04 | H3 | 130.6° | 150.0° |
| C10 | C05 | C04 | H4 | 11.3° | 30.0° |
| C10 | C05 | C06 | H5 | 179.3° | 180.0° |
| C05 | C10 | C09 | H8 | 179.9° | 180.0° |
| C05 | C04 | N03 | H3 | 120.4° | 120.0° |
| C05 | C04 | N03 | H4 | 120.4° | 120.0° |
| C05 | C04 | N03 | C02 | 109.1° | 180.0° |
| C04 | C05 | C10 | H1 | 0.7° | 0.0° |
| C05 | C04 | H3 | H4 | 118.8° | 120.0° |
| C04 | C05 | C06 | H5 | 0.4° | 0.1° |
| C05 | C04 | N03 | H13 | 70.9° | 0.0° |
| C04 | N03 | C02 | H13 | 180.0° | 180.0° |
| C04 | N03 | C02 | N11 | 178.7° | 180.0° |
| C04 | N03 | C02 | S01 | 0.3° | 0.0° |
| N03 | C04 | H3 | H4 | 118.8° | 120.0° |
| N03 | C02 | N11 | S01 | 178.9° | 180.0° |
| N03 | C02 | N11 | C12 | 175.9° | 180.0° |
| C02 | N03 | C04 | H3 | 130.5° | 60.0° |
| C02 | N03 | C04 | H4 | 11.3° | 60.0° |
| N03 | C02 | N11 | H14 | 4.1° | 0.1° |
| C02 | N11 | C12 | H14 | 180.0° | 179.9° |
| C02 | N11 | C12 | C16 | 131.7° | 155.0° |
| C02 | N11 | C12 | C13 | 104.3° | 85.1° |
| C02 | N11 | C12 | H9 | 21.6° | 34.9° |
| N11 | C02 | N03 | H13 | 1.3° | 0.0° |
| S01 | C02 | N11 | C12 | 5.2° | 0.1° |
| S01 | C02 | N03 | H13 | 179.8° | 180.0° |
| S01 | C02 | N11 | H14 | 174.9° | 179.9° |
| N11 | C12 | C16 | C17 | 156.5° | 65.1° |
| N11 | C12 | C16 | C13 | 133.8° | 119.9° |
| N11 | C12 | C16 | H9 | 110.7° | 120.1° |
| N11 | C12 | C13 | H9 | 126.4° | 120.0° |
| N11 | C12 | C13 | O14 | 28.4° | 0.0° |
| N11 | C12 | C13 | O15 | 150.3° | 180.0° |
| N11 | C12 | C16 | H10 | 82.6° | 175.0° |
| N11 | C12 | C16 | H11 | 35.7° | 54.9° |
| C17 | C16 | C12 | H10 | 120.9° | 119.9° |
| C17 | C16 | C12 | H11 | 120.9° | 120.0° |
| C16 | C17 | N21 | C18 | 179.2° | 179.8° |
| C16 | C17 | N21 | C20 | 179.3° | 179.8° |
| C17 | C16 | C12 | C13 | 69.7° | 175.0° |
| C16 | C17 | C18 | N19 | 179.0° | 180.0° |
| C17 | C16 | C12 | H9 | 45.8° | 55.0° |
| C17 | C16 | H10 | H11 | 117.3° | 120.0° |
| C16 | C17 | C18 | H12 | 1.0° | 0.0° |
| C12 | C16 | C17 | N21 | 162.4° | 55.2° |
| C12 | C16 | C17 | C18 | 16.6° | 125.0° |
| C16 | C12 | C13 | H9 | 115.7° | 120.0° |
| C16 | C12 | C13 | O14 | 89.5° | 120.0° |
| C16 | C12 | C13 | O15 | 91.8° | 60.0° |
| C12 | C16 | H10 | H11 | 117.3° | 120.1° |
| C16 | C12 | N11 | H14 | 48.3° | 24.9° |
| C17 | N21 | C20 | N19 | 0.4° | 0.4° |
| N21 | C17 | C18 | N19 | 0.1° | 0.2° |
| C17 | N21 | C20 | H2 | 179.6° | 179.9° |
| N21 | C17 | C16 | H10 | 41.5° | 64.7° |
| N21 | C17 | C16 | H11 | 76.8° | 175.3° |
| N21 | C17 | C18 | H12 | 179.9° | 179.8° |
| C20 | N21 | C17 | C18 | 0.2° | 0.4° |
| N21 | C20 | N19 | H2 | 180.0° | 179.7° |
| N21 | C20 | N19 | C18 | 0.4° | 0.2° |
| N21 | C20 | N19 | H15 | 179.6° | 179.9° |
| C17 | C18 | N19 | C20 | 0.3° | 0.0° |
| C17 | C18 | N19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 137.5° | 115.1° |
| C18 | C17 | C16 | H11 | 104.2° | 5.0° |
| C17 | C18 | N19 | H15 | 179.7° | 179.8° |
| C12 | C13 | O14 | O15 | 178.6° | 180.0° |
| C13 | C12 | C16 | H10 | 51.2° | 55.1° |
| C13 | C12 | C16 | H11 | 169.4° | 65.0° |
| C13 | C12 | N11 | H14 | 75.7° | 95.1° |
| C12 | C13 | O15 | H17 | 178.7° | 180.0° |
| C20 | N19 | C18 | H15 | 180.0° | 179.8° |
| C20 | N19 | C18 | H12 | 179.7° | 180.0° |
| C18 | N19 | C20 | H2 | 179.6° | 180.0° |
| O14 | C13 | C12 | H9 | 154.7° | 120.0° |
| O14 | C13 | O15 | H17 | 0.0° | 0.0° |
| O15 | C13 | C12 | H9 | 23.9° | 60.0° |
| H1 | C10 | C09 | H8 | 0.1° | 0.2° |
| H2 | C20 | N19 | H15 | 0.4° | 0.2° |
| H3 | C04 | N03 | H13 | 49.5° | 120.0° |
| H4 | C04 | N03 | H13 | 168.7° | 120.0° |
| H5 | C06 | C07 | H6 | 0.8° | 0.3° |
| H6 | C07 | C08 | H7 | 0.6° | 0.2° |
| H7 | C08 | C09 | H8 | 0.2° | 0.2° |
| H9 | C12 | C16 | H10 | 166.7° | 64.9° |
| H9 | C12 | C16 | H11 | 75.0° | 175.0° |
| H9 | C12 | N11 | H14 | 158.4° | 145.0° |
| H12 | C18 | N19 | H15 | 0.3° | 0.2° |
