V3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.43Å | 1.42Å | |
| O12 | C13 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C10 | N09 | sing | 1.47Å | 1.46Å | |
| C14 | N09 | sing | 1.47Å | 1.46Å | |
| N09 | C07 | sing | 1.35Å | 1.35Å | |
| C07 | C06 | sing | 1.48Å | 1.50Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C01 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | S17 | sing | 1.77Å | 1.72Å | Aromatic |
| C04 | N15 | sing | 1.34Å | 1.39Å | Aromatic |
| S17 | N16 | sing | 1.57Å | 1.71Å | Aromatic |
| N15 | N16 | doub | 1.27Å | 1.28Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O12 | C13 | 110.3° | 114.2° |
| O12 | C11 | C10 | 112.3° | 109.2° |
| O12 | C11 | H8 | 108.8° | 109.5° |
| O12 | C11 | H9 | 108.8° | 109.5° |
| O12 | C13 | C14 | 111.1° | 109.2° |
| O12 | C13 | H3 | 109.1° | 109.5° |
| O12 | C13 | H4 | 109.1° | 109.5° |
| C11 | C10 | N09 | 109.5° | 108.4° |
| C11 | C10 | H1 | 109.5° | 109.7° |
| C11 | C10 | H2 | 109.4° | 109.7° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C10 | C11 | H9 | 108.8° | 109.5° |
| C13 | C14 | N09 | 109.1° | 108.4° |
| C14 | C13 | H3 | 109.0° | 109.5° |
| C14 | C13 | H4 | 109.0° | 109.5° |
| C13 | C14 | H10 | 109.6° | 109.6° |
| C13 | C14 | H11 | 109.6° | 109.7° |
| C10 | N09 | C14 | 112.2° | 118.0° |
| C10 | N09 | C07 | 126.4° | 121.0° |
| N09 | C10 | H1 | 109.5° | 109.7° |
| N09 | C10 | H2 | 109.5° | 109.6° |
| C14 | N09 | C07 | 121.4° | 121.0° |
| N09 | C14 | H10 | 109.5° | 109.7° |
| N09 | C14 | H11 | 109.6° | 109.7° |
| N09 | C07 | C06 | 119.7° | 120.0° |
| N09 | C07 | O08 | 121.9° | 119.9° |
| C06 | C07 | O08 | 118.4° | 120.0° |
| C07 | C06 | C01 | 120.3° | 119.6° |
| C07 | C06 | C05 | 119.6° | 119.6° |
| C06 | C01 | C02 | 121.0° | 120.0° |
| C01 | C06 | C05 | 120.0° | 120.8° |
| C06 | C01 | H5 | 119.5° | 120.0° |
| C01 | C02 | C03 | 119.0° | 119.9° |
| C02 | C01 | H5 | 119.5° | 120.0° |
| C01 | C02 | H6 | 120.5° | 120.0° |
| C06 | C05 | C04 | 119.1° | 119.8° |
| C06 | C05 | H7 | 120.4° | 120.1° |
| C02 | C03 | C04 | 121.2° | 121.5° |
| C02 | C03 | S17 | 130.0° | 134.6° |
| C03 | C02 | H6 | 120.5° | 120.1° |
| C05 | C04 | C03 | 119.6° | 118.1° |
| C05 | C04 | N15 | 128.2° | 131.9° |
| C04 | C05 | H7 | 120.5° | 120.1° |
| C04 | C03 | S17 | 108.8° | 103.9° |
| C03 | C04 | N15 | 112.2° | 110.1° |
| C03 | S17 | N16 | 90.6° | 95.5° |
| C04 | N15 | N16 | 113.4° | 119.8° |
| S17 | N16 | N15 | 113.0° | 110.7° |
| H1 | C10 | H2 | 109.5° | 109.7° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | H8 | 120.4° | 119.9° |
| O12 | C11 | C10 | H9 | 120.4° | 120.0° |
| C11 | O12 | C13 | C14 | 59.8° | 62.5° |
| O12 | C11 | C10 | N09 | 54.6° | 52.3° |
| O12 | C11 | C10 | H1 | 65.4° | 67.4° |
| O12 | C11 | C10 | H2 | 174.7° | 172.0° |
| C11 | O12 | C13 | H3 | 60.4° | 177.5° |
| C11 | O12 | C13 | H4 | 179.9° | 57.4° |
| O12 | C11 | H8 | H9 | 118.7° | 120.1° |
| C13 | O12 | C11 | C10 | 58.3° | 62.6° |
| O12 | C13 | C14 | H3 | 120.3° | 120.0° |
| O12 | C13 | C14 | H4 | 120.2° | 120.0° |
| O12 | C13 | C14 | N09 | 58.1° | 52.3° |
| O12 | C13 | H3 | H4 | 119.3° | 120.1° |
| C13 | O12 | C11 | H8 | 178.7° | 177.5° |
| C13 | O12 | C11 | H9 | 62.2° | 57.4° |
| O12 | C13 | C14 | H10 | 178.1° | 67.5° |
| O12 | C13 | C14 | H11 | 61.9° | 172.0° |
| C11 | C10 | N09 | H1 | 120.0° | 119.8° |
| C11 | C10 | N09 | H2 | 120.0° | 119.8° |
| C11 | C10 | N09 | C14 | 53.6° | 50.5° |
| C11 | C10 | N09 | C07 | 124.8° | 129.5° |
| C11 | C10 | H1 | H2 | 120.0° | 120.6° |
| C10 | C11 | H8 | H9 | 118.7° | 120.2° |
| C13 | C14 | N09 | C10 | 55.5° | 50.5° |
| C13 | C14 | N09 | H10 | 120.0° | 119.7° |
| C13 | C14 | N09 | H11 | 120.0° | 119.7° |
| C13 | C14 | N09 | C07 | 123.0° | 129.5° |
| C14 | C13 | H3 | H4 | 119.2° | 120.1° |
| C13 | C14 | H10 | H11 | 120.2° | 120.5° |
| C10 | N09 | C14 | C07 | 178.5° | 180.0° |
| C10 | N09 | C07 | C06 | 19.1° | 5.8° |
| C10 | N09 | C07 | O08 | 163.7° | 174.2° |
| N09 | C10 | H1 | H2 | 120.0° | 120.4° |
| N09 | C10 | C11 | H8 | 175.1° | 172.2° |
| N09 | C10 | C11 | H9 | 65.8° | 67.6° |
| C10 | N09 | C14 | H10 | 175.5° | 69.2° |
| C10 | N09 | C14 | H11 | 64.5° | 170.2° |
| C14 | N09 | C07 | C06 | 162.6° | 174.2° |
| C14 | N09 | C07 | O08 | 14.6° | 5.8° |
| C14 | N09 | C10 | H1 | 66.4° | 69.2° |
| C14 | N09 | C10 | H2 | 173.6° | 170.3° |
| N09 | C14 | C13 | H3 | 62.1° | 172.2° |
| N09 | C14 | C13 | H4 | 178.3° | 67.7° |
| N09 | C14 | H10 | H11 | 120.2° | 120.6° |
| N09 | C07 | C06 | O08 | 177.3° | 180.0° |
| N09 | C07 | C06 | C01 | 55.9° | 39.4° |
| N09 | C07 | C06 | C05 | 126.5° | 140.6° |
| C07 | N09 | C10 | H1 | 115.2° | 110.8° |
| C07 | N09 | C10 | H2 | 4.8° | 9.7° |
| C07 | N09 | C14 | H10 | 3.1° | 110.8° |
| C07 | N09 | C14 | H11 | 117.0° | 9.8° |
| C07 | C06 | C01 | C05 | 177.6° | 180.0° |
| C07 | C06 | C01 | C02 | 178.5° | 180.0° |
| C07 | C06 | C05 | C04 | 178.5° | 180.0° |
| C07 | C06 | C01 | H5 | 1.5° | 0.3° |
| C07 | C06 | C05 | H7 | 1.5° | 0.1° |
| O08 | C07 | C06 | C01 | 121.4° | 140.6° |
| O08 | C07 | C06 | C05 | 56.2° | 39.4° |
| C06 | C01 | C02 | H5 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.5° | 0.0° |
| C01 | C06 | C05 | C04 | 1.0° | 0.1° |
| C06 | C01 | C02 | H6 | 179.5° | 180.0° |
| C01 | C06 | C05 | H7 | 179.1° | 180.0° |
| C02 | C01 | C06 | C05 | 0.9° | 0.0° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | S17 | 179.8° | 180.0° |
| C06 | C05 | C04 | H7 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.6° | 0.1° |
| C06 | C05 | C04 | N15 | 179.3° | 180.0° |
| C05 | C06 | C01 | H5 | 179.1° | 179.8° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | S17 | 180.0° | 180.0° |
| C02 | C03 | C04 | N15 | 179.7° | 180.0° |
| C02 | C03 | S17 | N16 | 173.1° | 179.9° |
| C03 | C02 | C01 | H5 | 179.5° | 179.7° |
| C05 | C04 | C03 | N15 | 180.0° | 179.9° |
| C05 | C04 | C03 | S17 | 179.8° | 179.9° |
| C05 | C04 | N15 | N16 | 170.3° | 179.9° |
| C04 | C03 | S17 | N16 | 6.9° | 0.0° |
| C03 | C04 | N15 | N16 | 9.6° | 0.0° |
| C04 | C03 | C02 | H6 | 179.8° | 180.0° |
| C03 | C04 | C05 | H7 | 179.4° | 180.0° |
| S17 | C03 | C04 | N15 | 0.3° | 0.0° |
| C03 | S17 | N16 | N15 | 12.9° | 0.0° |
| S17 | C03 | C02 | H6 | 0.1° | 0.1° |
| C04 | N15 | N16 | S17 | 15.2° | 0.0° |
| N15 | C04 | C05 | H7 | 0.7° | 0.1° |
| H1 | C10 | C11 | H8 | 55.0° | 52.5° |
| H1 | C10 | C11 | H9 | 174.2° | 172.6° |
| H2 | C10 | C11 | H8 | 64.9° | 68.1° |
| H2 | C10 | C11 | H9 | 54.2° | 52.1° |
| H3 | C13 | C14 | H10 | 57.8° | 52.5° |
| H3 | C13 | C14 | H11 | 177.9° | 68.0° |
| H4 | C13 | C14 | H10 | 61.7° | 172.6° |
| H4 | C13 | C14 | H11 | 58.4° | 52.1° |
| H5 | C01 | C02 | H6 | 0.5° | 0.3° |
