4OI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | C03 | sing | 1.53Å | 1.61Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C03 | C02 | sing | 1.51Å | 1.57Å | |
| O01 | C02 | doub | 1.21Å | 1.21Å | |
| C02 | N12 | sing | 1.35Å | 1.45Å | |
| C14 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.41Å | 1.44Å | |
| C13 | C17 | sing | 1.40Å | 1.45Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.37Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H11 | sing | 0.97Å | 1.00Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C09 | C08 | 120.7° | 120.7° |
| C09 | N10 | C11 | 117.8° | 121.7° |
| N10 | C09 | H7 | 119.7° | 119.6° |
| C09 | C08 | C07 | 119.5° | 119.2° |
| C09 | C08 | H6 | 120.3° | 120.4° |
| C08 | C09 | H7 | 119.7° | 119.6° |
| N10 | C11 | C06 | 127.3° | 120.8° |
| N10 | C11 | H8 | 116.3° | 119.6° |
| C08 | C07 | C06 | 122.4° | 118.4° |
| C08 | C07 | H5 | 118.8° | 120.8° |
| C07 | C08 | H6 | 120.2° | 120.4° |
| C11 | C06 | C07 | 112.3° | 119.1° |
| C11 | C06 | C05 | 126.1° | 120.4° |
| C06 | C11 | H8 | 116.3° | 119.6° |
| C07 | C06 | C05 | 121.6° | 120.4° |
| C06 | C07 | H5 | 118.8° | 120.8° |
| C06 | C05 | C03 | 134.9° | 117.5° |
| C06 | C05 | C04 | 124.4° | 117.5° |
| C06 | C05 | H4 | 110.2° | 115.6° |
| C03 | C05 | C04 | 57.9° | 60.0° |
| C05 | C03 | C04 | 57.9° | 60.0° |
| C05 | C03 | C02 | 119.5° | 117.5° |
| C05 | C03 | H1 | 115.1° | 117.5° |
| C03 | C05 | H4 | 109.0° | 117.5° |
| C05 | C04 | C03 | 64.2° | 60.0° |
| C05 | C04 | H2 | 119.3° | 117.5° |
| C05 | C04 | H3 | 119.3° | 117.5° |
| C04 | C05 | H4 | 110.2° | 117.5° |
| C04 | C03 | C02 | 119.4° | 117.5° |
| C04 | C03 | H1 | 116.8° | 117.5° |
| C03 | C04 | H2 | 119.3° | 117.5° |
| C03 | C04 | H3 | 119.2° | 117.5° |
| C03 | C02 | O01 | 117.6° | 120.0° |
| C03 | C02 | N12 | 126.0° | 120.0° |
| C02 | C03 | H1 | 115.8° | 115.6° |
| O01 | C02 | N12 | 116.4° | 120.0° |
| C02 | N12 | C13 | 128.1° | 120.0° |
| C02 | N12 | H11 | 115.9° | 119.9° |
| C13 | C14 | N15 | 109.4° | 107.5° |
| C14 | C13 | N12 | 128.0° | 126.1° |
| C14 | C13 | C17 | 103.1° | 107.8° |
| C13 | C14 | H9 | 125.3° | 126.2° |
| C14 | N15 | N16 | 109.6° | 107.9° |
| N15 | C14 | H9 | 125.3° | 126.3° |
| C14 | N15 | H12 | 125.2° | 126.0° |
| N12 | C13 | C17 | 128.9° | 126.1° |
| C13 | N12 | H11 | 116.0° | 120.0° |
| C13 | C17 | N16 | 111.2° | 108.3° |
| C13 | C17 | H10 | 124.4° | 125.8° |
| N15 | N16 | C17 | 106.6° | 108.4° |
| N16 | N15 | H12 | 125.2° | 126.1° |
| N16 | C17 | H10 | 124.4° | 125.9° |
| H2 | C04 | H3 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C09 | C08 | H7 | 180.0° | 179.7° |
| N10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | N10 | C11 | C06 | 0.1° | 0.5° |
| N10 | C09 | C08 | H6 | 179.9° | 180.0° |
| C09 | N10 | C11 | H8 | 179.9° | 179.7° |
| C08 | C09 | N10 | C11 | 0.1° | 0.2° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H5 | 179.9° | 180.0° |
| N10 | C11 | C06 | H8 | 180.0° | 179.8° |
| N10 | C11 | C06 | C07 | 0.2° | 0.5° |
| N10 | C11 | C06 | C05 | 179.8° | 179.7° |
| C11 | N10 | C09 | H7 | 179.9° | 179.9° |
| C08 | C07 | C06 | C11 | 0.1° | 0.3° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | H7 | 179.9° | 179.7° |
| C11 | C06 | C07 | C05 | 179.7° | 179.8° |
| C11 | C06 | C05 | C03 | 88.9° | 60.2° |
| C11 | C06 | C05 | C04 | 165.7° | 8.4° |
| C11 | C06 | C05 | H4 | 60.0° | 154.1° |
| C11 | C06 | C07 | H5 | 179.8° | 179.8° |
| C07 | C06 | C05 | C03 | 90.7° | 120.0° |
| C07 | C06 | C05 | C04 | 13.9° | 171.4° |
| C07 | C06 | C05 | H4 | 120.3° | 25.7° |
| C06 | C07 | C08 | H6 | 179.9° | 180.0° |
| C07 | C06 | C11 | H8 | 179.9° | 179.7° |
| C06 | C05 | C03 | C04 | 108.4° | 107.5° |
| C06 | C05 | C03 | H4 | 149.1° | 145.1° |
| C06 | C05 | C04 | H4 | 134.2° | 145.0° |
| C06 | C05 | C03 | C02 | 143.5° | 145.0° |
| C06 | C05 | C03 | H1 | 1.3° | 0.0° |
| C06 | C05 | C04 | H2 | 14.9° | 145.0° |
| C06 | C05 | C04 | H3 | 123.9° | 0.0° |
| C05 | C06 | C07 | H5 | 0.2° | 0.0° |
| C05 | C06 | C11 | H8 | 0.2° | 0.1° |
| C03 | C05 | C04 | H4 | 100.3° | 107.5° |
| C05 | C03 | C04 | C02 | 108.3° | 107.5° |
| C05 | C03 | C04 | H1 | 104.1° | 107.5° |
| C05 | C03 | C02 | H1 | 144.5° | 145.7° |
| C05 | C03 | C02 | O01 | 46.4° | 0.3° |
| C05 | C03 | C02 | N12 | 133.6° | 180.0° |
| C03 | C05 | C04 | H2 | 110.6° | 107.5° |
| C03 | C05 | C04 | H3 | 110.6° | 107.5° |
| C05 | C04 | H2 | H3 | 142.5° | 145.7° |
| C04 | C03 | C02 | H1 | 147.9° | 145.7° |
| C04 | C03 | C02 | O01 | 114.0° | 68.3° |
| C04 | C03 | C02 | N12 | 66.1° | 111.4° |
| C03 | C04 | H2 | H3 | 142.4° | 145.6° |
| C03 | C02 | O01 | N12 | 180.0° | 179.7° |
| C03 | C02 | N12 | C13 | 0.2° | 180.0° |
| C02 | C03 | C04 | H2 | 141.1° | 0.0° |
| C02 | C03 | C04 | H3 | 2.3° | 145.0° |
| C02 | C03 | C05 | H4 | 5.7° | 0.0° |
| C03 | C02 | N12 | H11 | 179.9° | 0.0° |
| O01 | C02 | N12 | C13 | 179.8° | 0.3° |
| O01 | C02 | C03 | H1 | 98.1° | 146.0° |
| O01 | C02 | N12 | H11 | 0.2° | 179.7° |
| C02 | N12 | C13 | C14 | 33.0° | 179.7° |
| C02 | N12 | C13 | H11 | 180.0° | 180.0° |
| C02 | N12 | C13 | C17 | 148.6° | 0.1° |
| N12 | C02 | C03 | H1 | 81.8° | 34.3° |
| C13 | C14 | N15 | H9 | 180.0° | 180.0° |
| C14 | C13 | N12 | C17 | 178.4° | 179.6° |
| C13 | C14 | N15 | N16 | 0.4° | 0.0° |
| C14 | C13 | C17 | N16 | 0.6° | 0.0° |
| C14 | C13 | C17 | H10 | 179.4° | 180.0° |
| C14 | C13 | N12 | H11 | 147.0° | 0.3° |
| C13 | C14 | N15 | H12 | 179.6° | 180.0° |
| N15 | C14 | C13 | N12 | 179.3° | 179.7° |
| N15 | C14 | C13 | C17 | 0.6° | 0.0° |
| C14 | N15 | N16 | H12 | 180.0° | 180.0° |
| C14 | N15 | N16 | C17 | 0.0° | 0.0° |
| N12 | C13 | C17 | N16 | 179.3° | 179.7° |
| N12 | C13 | C14 | H9 | 0.7° | 0.3° |
| N12 | C13 | C17 | H10 | 0.7° | 0.3° |
| C13 | C17 | N16 | N15 | 0.3° | 0.0° |
| C13 | C17 | N16 | H10 | 180.0° | 180.0° |
| C17 | C13 | C14 | H9 | 179.4° | 180.0° |
| C17 | C13 | N12 | H11 | 31.4° | 180.0° |
| N16 | N15 | C14 | H9 | 179.6° | 180.0° |
| N15 | N16 | C17 | H10 | 179.7° | 179.9° |
| C17 | N16 | N15 | H12 | 179.9° | 180.0° |
| H1 | C03 | C04 | H2 | 6.5° | 145.0° |
| H1 | C03 | C04 | H3 | 145.3° | 0.0° |
| H1 | C03 | C05 | H4 | 150.4° | 145.1° |
| H2 | C04 | C05 | H4 | 149.1° | 0.0° |
| H3 | C04 | C05 | H4 | 10.3° | 145.0° |
| H5 | C07 | C08 | H6 | 0.1° | 0.0° |
| H6 | C08 | C09 | H7 | 0.1° | 0.3° |
| H9 | C14 | N15 | H12 | 0.4° | 0.0° |
