V4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N4 | sing | 1.34Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.52Å | |
| C5 | N4 | doub | 1.33Å | 1.31Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.27Å | Aromatic |
| C7 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.35Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.31Å | Aromatic |
| N3 | PT | sing | 2.08Å | 1.57Å | |
| CAA | CAB | doub | 1.37Å | 1.39Å | Aromatic |
| CAA | NBD | sing | 1.34Å | 1.32Å | Aromatic |
| PT | NAJ | sing | 2.05Å | 1.62Å | |
| PT | NBD | sing | 2.05Å | 2.04Å | |
| CAB | CAC | sing | 1.37Å | 1.39Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.46Å | 1.51Å | |
| CAE | NBD | doub | 1.34Å | 1.31Å | Aromatic |
| CAF | NAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | NAJ | doub | 1.32Å | 1.28Å | Aromatic |
| CAH | CAN | sing | 1.41Å | 1.42Å | Aromatic |
| CAH | NAG | sing | 1.40Å | 1.33Å | Aromatic |
| CAH | NAI | doub | 1.31Å | 1.35Å | Aromatic |
| CAK | CAL | doub | 1.36Å | 1.40Å | Aromatic |
| CAK | NAG | sing | 1.38Å | 1.36Å | Aromatic |
| CAL | CAM | sing | 1.42Å | 1.42Å | Aromatic |
| CAM | CAN | doub | 1.35Å | 1.40Å | Aromatic |
| NAI | NAJ | sing | 1.39Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 0.94Å | 1.08Å | |
| C2 | H2 | sing | 0.94Å | 1.08Å | |
| C3 | H3 | sing | 0.94Å | 1.08Å | |
| C4 | H4 | sing | 0.94Å | 1.08Å | |
| C8 | H5 | sing | 0.96Å | 1.08Å | |
| C9 | H6 | sing | 0.95Å | 1.08Å | |
| C10 | H7 | sing | 0.93Å | 1.08Å | |
| C11 | H8 | sing | 0.93Å | 1.08Å | |
| CAA | H9 | sing | 0.94Å | 1.08Å | |
| CAB | H10 | sing | 0.94Å | 1.08Å | |
| CAC | H11 | sing | 0.94Å | 1.08Å | |
| CAD | H12 | sing | 0.94Å | 1.08Å | |
| CAK | H13 | sing | 0.96Å | 1.08Å | |
| CAL | H14 | sing | 0.95Å | 1.08Å | |
| CAM | H15 | sing | 0.93Å | 1.08Å | |
| CAN | H16 | sing | 0.93Å | 1.08Å | |
| N4 | PT | sing | 2.07Å | 2.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N4 | 122.4° | 123.0° |
| C1 | C2 | C3 | 118.1° | 118.5° |
| C2 | C1 | H1 | 118.8° | 118.7° |
| C1 | C2 | H2 | 121.0° | 120.7° |
| C1 | N4 | C5 | 120.6° | 117.2° |
| N4 | C1 | H1 | 118.8° | 118.2° |
| C1 | N4 | PT | 144.4° | 120.6° |
| C2 | C3 | C4 | 118.4° | 119.0° |
| C3 | C2 | H2 | 121.0° | 120.9° |
| C2 | C3 | H3 | 120.8° | 120.6° |
| C3 | C4 | C5 | 119.2° | 118.1° |
| C4 | C3 | H3 | 120.8° | 120.4° |
| C3 | C4 | H4 | 120.4° | 120.5° |
| C4 | C5 | C6 | 121.4° | 130.1° |
| C4 | C5 | N4 | 121.3° | 121.8° |
| C5 | C4 | H4 | 120.4° | 120.3° |
| C6 | C5 | N4 | 117.2° | 104.4° |
| C5 | C6 | N1 | 131.9° | 130.3° |
| C5 | C6 | N3 | 122.1° | 116.8° |
| C5 | N4 | PT | 95.0° | 94.7° |
| N1 | C6 | N3 | 106.0° | 108.3° |
| C6 | N1 | C7 | 107.3° | 106.5° |
| C6 | N1 | C8 | 133.9° | 131.1° |
| C6 | N3 | N2 | 111.6° | 108.4° |
| C6 | N3 | PT | 119.6° | 89.8° |
| C11 | C7 | N1 | 124.0° | 118.0° |
| C11 | C7 | N2 | 129.6° | 135.0° |
| C7 | C11 | C10 | 117.9° | 119.7° |
| C7 | C11 | H8 | 121.0° | 119.8° |
| N1 | C7 | N2 | 106.4° | 106.9° |
| C7 | N1 | C8 | 118.7° | 121.5° |
| C7 | N2 | N3 | 108.6° | 107.4° |
| C9 | C8 | N1 | 121.2° | 119.7° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C9 | C8 | H5 | 119.4° | 121.0° |
| C8 | C9 | H6 | 119.7° | 119.4° |
| N1 | C8 | H5 | 119.4° | 119.4° |
| C9 | C10 | C11 | 117.5° | 120.9° |
| C10 | C9 | H6 | 119.7° | 120.6° |
| C9 | C10 | H7 | 121.2° | 119.8° |
| C11 | C10 | H7 | 121.3° | 119.4° |
| C10 | C11 | H8 | 121.1° | 120.5° |
| N2 | N3 | PT | 128.6° | 120.5° |
| N3 | PT | NAJ | 164.4° | 99.0° |
| N3 | PT | NBD | 93.7° | 147.4° |
| N3 | PT | N4 | 86.0° | 88.7° |
| CAB | CAA | NBD | 122.1° | 123.1° |
| CAA | CAB | CAC | 117.5° | 118.1° |
| CAB | CAA | H9 | 119.0° | 118.6° |
| CAA | CAB | H10 | 121.2° | 120.9° |
| CAA | NBD | PT | 144.3° | 122.5° |
| CAA | NBD | CAE | 121.6° | 117.9° |
| NBD | CAA | H9 | 118.9° | 118.2° |
| NAJ | PT | NBD | 101.4° | 78.5° |
| PT | NAJ | CAF | 102.2° | 107.7° |
| PT | NAJ | NAI | 145.7° | 117.3° |
| NAJ | PT | N4 | 78.5° | 136.6° |
| PT | NBD | CAE | 93.8° | 112.2° |
| NBD | PT | N4 | 171.5° | 115.6° |
| CAB | CAC | CAD | 118.8° | 119.2° |
| CAC | CAB | H10 | 121.3° | 121.0° |
| CAB | CAC | H11 | 120.6° | 120.5° |
| CAC | CAD | CAE | 119.0° | 118.5° |
| CAD | CAC | H11 | 120.6° | 120.3° |
| CAC | CAD | H12 | 120.5° | 120.1° |
| CAD | CAE | CAF | 120.9° | 125.8° |
| CAD | CAE | NBD | 120.9° | 120.1° |
| CAE | CAD | H12 | 120.5° | 119.8° |
| CAF | CAE | NBD | 118.1° | 109.4° |
| CAE | CAF | NAG | 129.0° | 138.9° |
| CAE | CAF | NAJ | 123.9° | 110.4° |
| NAG | CAF | NAJ | 106.9° | 104.6° |
| CAF | NAG | CAH | 107.0° | 107.2° |
| CAF | NAG | CAK | 133.6° | 131.1° |
| CAF | NAJ | NAI | 110.8° | 110.4° |
| CAN | CAH | NAG | 123.0° | 119.5° |
| CAN | CAH | NAI | 129.7° | 132.7° |
| CAH | CAN | CAM | 118.4° | 119.2° |
| CAH | CAN | H16 | 120.8° | 119.9° |
| NAG | CAH | NAI | 107.3° | 107.7° |
| CAH | NAG | CAK | 119.4° | 120.1° |
| CAH | NAI | NAJ | 108.0° | 106.7° |
| CAL | CAK | NAG | 121.5° | 119.9° |
| CAK | CAL | CAM | 119.9° | 120.4° |
| CAL | CAK | H13 | 119.3° | 120.8° |
| CAK | CAL | H14 | 120.1° | 119.3° |
| NAG | CAK | H13 | 119.3° | 119.3° |
| CAL | CAM | CAN | 117.8° | 120.6° |
| CAM | CAL | H14 | 120.0° | 120.3° |
| CAL | CAM | H15 | 121.1° | 120.0° |
| CAN | CAM | H15 | 121.1° | 119.4° |
| CAM | CAN | H16 | 120.8° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N4 | H1 | 180.0° | 176.2° |
| C1 | C2 | C3 | H2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.3° | 2.3° |
| C2 | C1 | N4 | C5 | 0.7° | 10.8° |
| C1 | C2 | C3 | H3 | 179.8° | 179.4° |
| C2 | C1 | N4 | PT | 179.4° | 103.5° |
| N4 | C1 | C2 | C3 | 0.0° | 3.2° |
| C1 | N4 | C5 | C4 | 1.7° | 18.0° |
| C1 | N4 | C5 | C6 | 178.9° | 178.3° |
| C1 | N4 | C5 | PT | 179.9° | 128.1° |
| C1 | N4 | PT | N3 | 179.9° | 148.2° |
| C1 | N4 | PT | NAJ | 1.3° | 110.0° |
| C1 | N4 | PT | NBD | 91.5° | 9.3° |
| N4 | C1 | C2 | H2 | 180.0° | 177.3° |
| C2 | C3 | C4 | H3 | 180.0° | 178.3° |
| C2 | C3 | C4 | C5 | 1.1° | 9.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.3° |
| C2 | C3 | C4 | H4 | 178.8° | 177.0° |
| C3 | C4 | C5 | H4 | 180.0° | 168.0° |
| C3 | C4 | C5 | C6 | 179.0° | 172.1° |
| C3 | C4 | C5 | N4 | 1.9° | 17.5° |
| C4 | C3 | C2 | H2 | 179.7° | 178.1° |
| C4 | C5 | C6 | N4 | 177.2° | 158.0° |
| C4 | C5 | C6 | N1 | 2.3° | 134.5° |
| C4 | C5 | C6 | N3 | 179.6° | 72.9° |
| C5 | C4 | C3 | H3 | 178.9° | 172.7° |
| C4 | C5 | N4 | PT | 178.5° | 110.1° |
| C5 | C6 | N1 | N3 | 177.7° | 154.4° |
| C5 | C6 | N1 | C7 | 178.1° | 169.3° |
| C5 | C6 | N1 | C8 | 1.5° | 21.7° |
| C5 | C6 | N3 | N2 | 178.7° | 174.5° |
| C5 | C6 | N3 | PT | 2.1° | 52.2° |
| C6 | C5 | C4 | H4 | 1.0° | 19.9° |
| C6 | C5 | N4 | PT | 1.2° | 50.2° |
| N4 | C5 | C6 | N1 | 175.0° | 67.5° |
| N4 | C5 | C6 | N3 | 2.4° | 85.1° |
| C5 | N4 | PT | N3 | 0.2° | 22.6° |
| C5 | N4 | PT | NAJ | 178.8° | 124.3° |
| C5 | N4 | PT | NBD | 88.7° | 135.0° |
| C5 | N4 | C1 | H1 | 179.3° | 173.0° |
| N4 | C5 | C4 | H4 | 178.1° | 174.6° |
| C6 | N1 | C7 | C11 | 180.0° | 174.3° |
| C6 | N1 | C7 | C8 | 179.7° | 170.4° |
| C6 | N1 | C7 | N2 | 0.0° | 7.6° |
| C6 | N1 | C8 | C9 | 179.8° | 174.9° |
| N1 | C6 | N3 | N2 | 0.7° | 16.1° |
| N1 | C6 | N3 | PT | 175.8° | 106.1° |
| C6 | N1 | C8 | H5 | 0.2° | 5.1° |
| N3 | C6 | N1 | C7 | 0.4° | 14.8° |
| C6 | N3 | N2 | C7 | 0.8° | 11.3° |
| N3 | C6 | N1 | C8 | 179.2° | 176.1° |
| C6 | N3 | N2 | PT | 176.2° | 101.0° |
| C6 | N3 | PT | NAJ | 4.3° | 122.7° |
| C6 | N3 | PT | NBD | 170.4° | 154.7° |
| C6 | N3 | PT | N4 | 1.0° | 14.4° |
| C11 | C7 | N1 | N2 | 180.0° | 178.1° |
| C11 | C7 | N1 | C8 | 0.3° | 3.9° |
| C7 | C11 | C10 | C9 | 0.2° | 3.2° |
| C7 | C11 | C10 | H8 | 180.0° | 179.7° |
| C11 | C7 | N2 | N3 | 179.6° | 175.8° |
| C7 | C11 | C10 | H7 | 179.8° | 176.5° |
| C7 | N1 | C8 | C9 | 0.3° | 7.2° |
| N1 | C7 | C11 | C10 | 0.1° | 1.3° |
| N1 | C7 | N2 | N3 | 0.5° | 1.8° |
| C7 | N1 | C8 | H5 | 179.7° | 172.7° |
| N1 | C7 | C11 | H8 | 179.9° | 178.9° |
| N2 | C7 | N1 | C8 | 179.7° | 178.0° |
| N2 | C7 | C11 | C10 | 179.9° | 176.1° |
| C7 | N2 | N3 | PT | 175.4° | 89.8° |
| N2 | C7 | C11 | H8 | 0.0° | 3.6° |
| C9 | C8 | N1 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | H7 | 179.7° | 179.8° |
| N1 | C8 | C9 | C10 | 0.0° | 5.3° |
| N1 | C8 | C9 | H6 | 180.0° | 174.6° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 174.7° |
| C9 | C10 | C11 | H8 | 179.8° | 177.0° |
| C11 | C10 | C9 | H6 | 179.7° | 179.8° |
| N2 | N3 | PT | NAJ | 171.6° | 11.3° |
| N2 | N3 | PT | NBD | 5.4° | 94.0° |
| N2 | N3 | PT | N4 | 176.9° | 125.8° |
| N3 | PT | NBD | CAA | 7.4° | 62.7° |
| N3 | PT | NAJ | NBD | 165.9° | 147.0° |
| N3 | PT | NAJ | N4 | 5.4° | 97.7° |
| N3 | PT | NBD | N4 | 87.8° | 134.8° |
| N3 | PT | NBD | CAE | 178.3° | 86.6° |
| N3 | PT | NAJ | CAF | 163.5° | 172.3° |
| N3 | PT | NAJ | NAI | 0.4° | 62.5° |
| CAB | CAA | NBD | H9 | 180.0° | 176.4° |
| CAB | CAA | NBD | PT | 173.6° | 135.6° |
| CAA | CAB | CAC | H10 | 180.0° | 179.8° |
| CAA | CAB | CAC | CAD | 0.0° | 2.6° |
| CAB | CAA | NBD | CAE | 0.3° | 12.0° |
| CAA | CAB | CAC | H11 | 180.0° | 179.7° |
| CAA | NBD | PT | NAJ | 176.4° | 151.4° |
| CAA | NBD | PT | CAE | 174.3° | 149.3° |
| NBD | CAA | CAB | CAC | 0.7° | 3.2° |
| CAA | NBD | CAE | CAD | 2.2° | 20.2° |
| CAA | NBD | CAE | CAF | 178.3° | 177.4° |
| NBD | CAA | CAB | H10 | 179.2° | 177.0° |
| CAA | NBD | PT | N4 | 95.3° | 72.2° |
| NAJ | PT | NBD | N4 | 88.4° | 136.4° |
| PT | NAJ | CAF | CAE | 6.8° | 47.4° |
| NAJ | PT | NBD | CAE | 2.1° | 2.2° |
| PT | NAJ | CAF | NAG | 169.9° | 110.6° |
| PT | NAJ | CAF | NAI | 170.4° | 129.2° |
| PT | NAJ | NAI | CAH | 163.0° | 110.4° |
| PT | NBD | CAE | CAD | 178.3° | 130.6° |
| PT | NBD | CAE | CAF | 5.6° | 26.6° |
| NBD | PT | NAJ | CAF | 2.5° | 25.4° |
| NBD | PT | NAJ | NAI | 166.4° | 150.5° |
| PT | NBD | CAA | H9 | 6.4° | 40.7° |
| CAB | CAC | CAD | H11 | 180.0° | 177.8° |
| CAB | CAC | CAD | CAE | 1.7° | 10.7° |
| CAC | CAB | CAA | H9 | 179.3° | 179.5° |
| CAB | CAC | CAD | H12 | 178.2° | 176.4° |
| CAC | CAD | CAE | H12 | 180.0° | 165.7° |
| CAC | CAD | CAE | CAF | 178.9° | 173.1° |
| CAC | CAD | CAE | NBD | 2.9° | 19.9° |
| CAD | CAC | CAB | H10 | 180.0° | 177.6° |
| CAD | CAE | CAF | NBD | 176.1° | 155.6° |
| CAD | CAE | CAF | NAG | 10.2° | 108.5° |
| CAD | CAE | CAF | NAJ | 174.0° | 104.9° |
| CAE | CAD | CAC | H11 | 178.3° | 171.6° |
| CAE | CAF | NAG | NAJ | 176.4° | 147.8° |
| CAE | CAF | NAG | CAH | 177.1° | 164.5° |
| CAE | CAF | NAG | CAK | 3.5° | 30.3° |
| CAE | CAF | NAJ | NAI | 177.2° | 176.6° |
| CAF | CAE | CAD | H12 | 1.1° | 21.1° |
| NBD | CAE | CAF | NAG | 166.0° | 95.9° |
| NBD | CAE | CAF | NAJ | 9.9° | 50.7° |
| CAE | NBD | CAA | H9 | 179.6° | 171.6° |
| NBD | CAE | CAD | H12 | 177.1° | 174.3° |
| CAE | NBD | PT | N4 | 90.5° | 138.6° |
| CAF | NAG | CAH | CAN | 178.9° | 172.0° |
| CAF | NAG | CAH | CAK | 179.5° | 167.1° |
| CAF | NAG | CAH | NAI | 0.6° | 9.0° |
| CAF | NAG | CAK | CAL | 179.1° | 170.9° |
| NAG | CAF | NAJ | NAI | 0.5° | 18.5° |
| CAF | NAG | CAK | H13 | 1.0° | 9.2° |
| NAJ | CAF | NAG | CAH | 0.7° | 16.7° |
| CAF | NAJ | NAI | CAH | 0.2° | 13.4° |
| NAJ | CAF | NAG | CAK | 179.9° | 178.1° |
| CAF | NAJ | PT | N4 | 168.8° | 89.9° |
| CAN | CAH | NAG | NAI | 179.5° | 179.1° |
| CAN | CAH | NAG | CAK | 0.6° | 4.9° |
| CAH | CAN | CAM | CAL | 0.3° | 1.7° |
| CAH | CAN | CAM | H16 | 180.0° | 179.7° |
| CAN | CAH | NAI | NAJ | 179.2° | 176.7° |
| CAH | CAN | CAM | H15 | 179.6° | 178.7° |
| CAH | NAG | CAK | CAL | 0.3° | 7.3° |
| NAG | CAH | CAN | CAM | 0.6° | 0.4° |
| NAG | CAH | NAI | NAJ | 0.3° | 2.2° |
| CAH | NAG | CAK | H13 | 179.7° | 172.8° |
| NAG | CAH | CAN | H16 | 179.4° | 179.9° |
| NAI | CAH | NAG | CAK | 179.9° | 176.0° |
| NAI | CAH | CAN | CAM | 180.0° | 179.2° |
| NAI | CAH | CAN | H16 | 0.0° | 1.1° |
| CAL | CAK | NAG | H13 | 180.0° | 179.9° |
| CAK | CAL | CAM | H14 | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 0.1° | 0.7° |
| CAK | CAL | CAM | H15 | 179.9° | 178.9° |
| NAG | CAK | CAL | CAM | 0.1° | 5.2° |
| NAG | CAK | CAL | H14 | 180.0° | 174.6° |
| CAL | CAM | CAN | H15 | 180.0° | 179.6° |
| CAM | CAL | CAK | H13 | 179.9° | 174.8° |
| CAL | CAM | CAN | H16 | 179.7° | 178.0° |
| CAN | CAM | CAL | H14 | 179.9° | 179.2° |
| NAI | NAJ | PT | N4 | 4.9° | 35.2° |
| H1 | C1 | C2 | H2 | 0.0° | 1.1° |
| H1 | C1 | N4 | PT | 0.6° | 72.6° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H3 | C3 | C4 | H4 | 1.1° | 4.8° |
| H5 | C8 | C9 | H6 | 0.0° | 5.4° |
| H6 | C9 | C10 | H7 | 0.3° | 0.1° |
| H7 | C10 | C11 | H8 | 0.3° | 3.3° |
| H9 | CAA | CAB | H10 | 0.8° | 0.6° |
| H10 | CAB | CAC | H11 | 0.0° | 0.2° |
| H11 | CAC | CAD | H12 | 1.7° | 5.9° |
| H13 | CAK | CAL | H14 | 0.1° | 5.3° |
| H14 | CAL | CAM | H15 | 0.1° | 1.3° |
| H15 | CAM | CAN | H16 | 0.3° | 1.5° |
