PVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | N9 | sing | 1.47Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.46Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.35Å | |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.36Å | |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.39Å | Aromatic |
| N6 | C1A | sing | 1.39Å | 1.35Å | |
| C1A | C2A | doub | 1.39Å | 1.40Å | Aromatic |
| C1A | C6A | sing | 1.39Å | 1.41Å | Aromatic |
| C2A | C3A | sing | 1.38Å | 1.40Å | Aromatic |
| C3A | C4A | doub | 1.40Å | 1.40Å | Aromatic |
| C4A | C5A | sing | 1.40Å | 1.49Å | Aromatic |
| C4A | CX | sing | 1.47Å | 1.49Å | |
| C5A | CL1 | sing | 1.74Å | 1.51Å | |
| C5A | C6A | doub | 1.38Å | 1.40Å | Aromatic |
| CX | OX1 | sing | 1.35Å | 1.26Å | |
| CX | OX2 | doub | 1.22Å | 1.25Å | |
| N2 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | O1 | sing | 1.43Å | 1.41Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| OX1 | HX1 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.7° | 121.2° |
| N1 | C2 | N3 | 121.5° | 122.3° |
| N1 | C2 | N2 | 120.5° | 118.9° |
| N1 | C6 | C5 | 119.9° | 118.6° |
| N1 | C6 | N6 | 120.0° | 120.7° |
| N9 | C9 | C11 | 112.8° | 109.5° |
| N9 | C9 | C10 | 110.2° | 109.5° |
| C9 | N9 | C4 | 128.9° | 126.3° |
| C9 | N9 | C8 | 128.0° | 126.2° |
| N9 | C9 | H9 | 107.2° | 109.5° |
| C11 | C9 | C10 | 111.1° | 109.5° |
| C11 | C9 | H9 | 106.2° | 109.5° |
| C9 | C11 | H111 | 109.5° | 109.5° |
| C9 | C11 | H112 | 109.5° | 109.5° |
| C9 | C11 | H113 | 109.4° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.4° |
| C9 | C10 | H101 | 109.5° | 109.4° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.4° | 109.4° |
| C4 | N9 | C8 | 103.1° | 107.5° |
| N9 | C4 | N3 | 127.7° | 134.8° |
| N9 | C4 | C5 | 111.6° | 106.0° |
| N9 | C8 | N7 | 113.6° | 109.9° |
| N9 | C8 | H8 | 123.2° | 125.1° |
| N3 | C4 | C5 | 120.7° | 119.2° |
| C4 | N3 | C2 | 117.9° | 120.5° |
| C4 | C5 | C6 | 116.2° | 118.3° |
| C4 | C5 | N7 | 105.2° | 107.2° |
| N3 | C2 | N2 | 118.0° | 118.9° |
| C2 | N2 | C12 | 120.6° | 120.0° |
| C2 | N2 | H2 | 105.9° | 120.0° |
| C5 | C6 | N6 | 120.1° | 120.7° |
| C6 | C5 | N7 | 138.6° | 134.5° |
| C6 | N6 | C1A | 121.0° | 120.0° |
| C6 | N6 | H6 | 119.5° | 120.0° |
| C5 | N7 | C8 | 106.5° | 109.4° |
| N7 | C8 | H8 | 123.2° | 125.0° |
| N6 | C1A | C2A | 117.3° | 119.9° |
| N6 | C1A | C6A | 121.0° | 120.0° |
| C1A | N6 | H6 | 119.5° | 120.0° |
| C2A | C1A | C6A | 121.8° | 120.2° |
| C1A | C2A | C3A | 120.6° | 120.1° |
| C1A | C2A | H2A | 119.7° | 119.9° |
| C1A | C6A | C5A | 120.0° | 120.1° |
| C1A | C6A | H6A | 120.0° | 119.9° |
| C2A | C3A | C4A | 119.6° | 119.9° |
| C3A | C2A | H2A | 119.7° | 120.0° |
| C2A | C3A | H3A | 120.2° | 120.0° |
| C3A | C4A | C5A | 120.4° | 119.9° |
| C3A | C4A | CX | 118.4° | 120.1° |
| C4A | C3A | H3A | 120.2° | 120.1° |
| C5A | C4A | CX | 121.3° | 120.0° |
| C4A | C5A | CL1 | 121.7° | 120.1° |
| C4A | C5A | C6A | 117.7° | 119.8° |
| C4A | CX | OX1 | 118.7° | 120.0° |
| C4A | CX | OX2 | 116.9° | 120.0° |
| CL1 | C5A | C6A | 120.6° | 120.1° |
| C5A | C6A | H6A | 120.0° | 120.0° |
| OX1 | CX | OX2 | 124.3° | 120.0° |
| CX | OX1 | HX1 | 109.5° | 117.0° |
| N2 | C12 | C13 | 109.9° | 109.5° |
| N2 | C12 | C15 | 107.3° | 109.5° |
| C12 | N2 | H2 | 105.9° | 120.0° |
| N2 | C12 | H12 | 114.7° | 109.4° |
| C13 | C12 | C15 | 119.1° | 109.5° |
| C12 | C13 | C16 | 110.8° | 109.5° |
| C12 | C13 | C14 | 113.7° | 109.5° |
| C13 | C12 | H12 | 101.6° | 109.4° |
| C12 | C13 | H13 | 105.4° | 109.5° |
| C12 | C15 | O1 | 113.7° | 109.5° |
| C15 | C12 | H12 | 104.4° | 109.5° |
| C12 | C15 | H151 | 108.1° | 109.4° |
| C12 | C15 | H152 | 107.2° | 109.5° |
| C16 | C13 | C14 | 109.0° | 109.5° |
| C16 | C13 | H13 | 110.4° | 109.5° |
| C13 | C16 | H161 | 109.5° | 109.5° |
| C13 | C16 | H162 | 109.4° | 109.5° |
| C13 | C16 | H163 | 109.4° | 109.4° |
| C14 | C13 | H13 | 107.4° | 109.4° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.4° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| O1 | C15 | H151 | 108.1° | 109.4° |
| O1 | C15 | H152 | 107.1° | 109.5° |
| C15 | O1 | H1 | 109.5° | 113.9° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H151 | C15 | H152 | 112.8° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 0.7° | 0.0° |
| N1 | C2 | N3 | N2 | 179.6° | 179.9° |
| C2 | N1 | C6 | C5 | 1.0° | 0.0° |
| C2 | N1 | C6 | N6 | 178.8° | 179.9° |
| N1 | C2 | N2 | C12 | 8.6° | 174.7° |
| N1 | C2 | N2 | H2 | 128.6° | 5.3° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| N1 | C6 | C5 | N6 | 179.8° | 180.0° |
| N1 | C6 | C5 | N7 | 179.0° | 179.9° |
| N1 | C6 | N6 | C1A | 9.2° | 7.4° |
| N1 | C6 | N6 | H6 | 170.8° | 172.6° |
| N9 | C9 | C11 | C10 | 124.3° | 120.0° |
| N9 | C9 | C11 | H9 | 117.2° | 120.0° |
| N9 | C9 | C10 | H9 | 117.5° | 120.0° |
| C9 | N9 | C4 | C8 | 180.0° | 180.0° |
| C9 | N9 | C4 | N3 | 1.8° | 0.0° |
| C9 | N9 | C4 | C5 | 179.9° | 180.0° |
| C9 | N9 | C8 | N7 | 180.0° | 180.0° |
| N9 | C9 | C11 | H111 | 35.1° | 60.1° |
| N9 | C9 | C11 | H112 | 84.9° | 180.0° |
| N9 | C9 | C11 | H113 | 155.1° | 60.0° |
| N9 | C9 | C10 | H101 | 31.4° | 60.0° |
| N9 | C9 | C10 | H102 | 88.6° | 180.0° |
| N9 | C9 | C10 | H103 | 151.4° | 60.0° |
| C9 | N9 | C8 | H8 | 0.1° | 0.0° |
| C11 | C9 | C10 | H9 | 116.7° | 120.0° |
| C11 | C9 | N9 | C4 | 51.2° | 120.0° |
| C11 | C9 | N9 | C8 | 128.9° | 60.0° |
| C9 | C11 | H111 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H113 | 120.0° | 120.1° |
| C9 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C9 | C10 | H101 | 94.4° | 180.0° |
| C11 | C9 | C10 | H102 | 145.6° | 60.0° |
| C11 | C9 | C10 | H103 | 25.6° | 60.0° |
| C10 | C9 | N9 | C4 | 73.6° | 120.0° |
| C10 | C9 | N9 | C8 | 106.3° | 60.0° |
| C10 | C9 | C11 | H111 | 159.4° | 60.0° |
| C10 | C9 | C11 | H112 | 39.4° | 60.0° |
| C10 | C9 | C11 | H113 | 80.6° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| N9 | C4 | N3 | C5 | 178.2° | 180.0° |
| N9 | C4 | N3 | C2 | 179.7° | 180.0° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C9 | H9 | 167.8° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 178.2° | 180.0° |
| C8 | N9 | C4 | C5 | 0.2° | 0.0° |
| N9 | C8 | N7 | C5 | 0.2° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C9 | H9 | 12.3° | 180.0° |
| C4 | N3 | C2 | N2 | 178.8° | 179.9° |
| N3 | C4 | C5 | C6 | 1.0° | 0.0° |
| N3 | C4 | C5 | N7 | 178.2° | 180.0° |
| C5 | C4 | N3 | C2 | 1.5° | 0.0° |
| C4 | C5 | C6 | N7 | 178.8° | 179.9° |
| C4 | C5 | C6 | N6 | 179.6° | 180.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| N3 | C2 | N2 | C12 | 171.9° | 5.3° |
| N3 | C2 | N2 | H2 | 51.9° | 174.7° |
| C2 | N2 | C12 | H2 | 120.0° | 180.0° |
| C2 | N2 | C12 | C13 | 154.4° | 93.3° |
| C2 | N2 | C12 | C15 | 74.7° | 146.7° |
| C2 | N2 | C12 | H12 | 40.8° | 26.7° |
| C6 | C5 | N7 | C8 | 179.2° | 180.0° |
| C5 | C6 | N6 | C1A | 171.0° | 172.6° |
| C5 | C6 | N6 | H6 | 9.0° | 7.3° |
| N6 | C6 | C5 | N7 | 0.8° | 0.1° |
| C6 | N6 | C1A | H6 | 180.0° | 179.9° |
| C6 | N6 | C1A | C2A | 114.8° | 145.8° |
| C6 | N6 | C1A | C6A | 64.9° | 33.8° |
| C5 | N7 | C8 | H8 | 179.8° | 180.0° |
| N6 | C1A | C2A | C6A | 179.7° | 179.6° |
| N6 | C1A | C2A | C3A | 179.6° | 180.0° |
| N6 | C1A | C6A | C5A | 179.5° | 179.8° |
| N6 | C1A | C2A | H2A | 0.4° | 0.1° |
| N6 | C1A | C6A | H6A | 0.4° | 0.1° |
| C1A | C2A | C3A | H2A | 180.0° | 179.9° |
| C1A | C2A | C3A | C4A | 1.2° | 0.1° |
| C2A | C1A | C6A | C5A | 0.1° | 0.6° |
| C2A | C1A | N6 | H6 | 65.2° | 34.3° |
| C2A | C1A | C6A | H6A | 179.9° | 179.7° |
| C1A | C2A | C3A | H3A | 178.8° | 179.9° |
| C6A | C1A | C2A | C3A | 0.7° | 0.4° |
| C1A | C6A | C5A | C4A | 0.4° | 0.5° |
| C1A | C6A | C5A | CL1 | 180.0° | 179.7° |
| C1A | C6A | C5A | H6A | 180.0° | 179.7° |
| C6A | C1A | N6 | H6 | 115.1° | 146.1° |
| C6A | C1A | C2A | H2A | 179.3° | 179.8° |
| C2A | C3A | C4A | H3A | 180.0° | 180.0° |
| C2A | C3A | C4A | C5A | 0.9° | 0.0° |
| C2A | C3A | C4A | CX | 179.4° | 180.0° |
| C3A | C4A | C5A | CX | 179.7° | 180.0° |
| C3A | C4A | C5A | CL1 | 179.5° | 180.0° |
| C3A | C4A | C5A | C6A | 0.1° | 0.2° |
| C3A | C4A | CX | OX1 | 147.2° | 0.1° |
| C3A | C4A | CX | OX2 | 32.7° | 180.0° |
| C4A | C3A | C2A | H2A | 178.8° | 179.9° |
| C4A | C5A | CL1 | C6A | 179.6° | 179.8° |
| C5A | C4A | CX | OX1 | 33.1° | 180.0° |
| C5A | C4A | CX | OX2 | 147.0° | 0.0° |
| C4A | C5A | C6A | H6A | 179.6° | 179.8° |
| C5A | C4A | C3A | H3A | 179.1° | 180.0° |
| CX | C4A | C5A | CL1 | 0.1° | 0.1° |
| CX | C4A | C5A | C6A | 179.8° | 179.7° |
| C4A | CX | OX1 | OX2 | 179.9° | 180.0° |
| CX | C4A | C3A | H3A | 0.5° | 0.0° |
| C4A | CX | OX1 | HX1 | 179.9° | 179.9° |
| CL1 | C5A | C6A | H6A | 0.0° | 0.0° |
| OX2 | CX | OX1 | HX1 | 0.0° | 0.0° |
| N2 | C12 | C13 | C15 | 124.3° | 120.0° |
| N2 | C12 | C13 | H12 | 121.8° | 119.9° |
| N2 | C12 | C15 | H12 | 122.1° | 120.0° |
| N2 | C12 | C13 | C16 | 66.7° | 64.1° |
| N2 | C12 | C13 | C14 | 56.4° | 175.9° |
| N2 | C12 | C15 | O1 | 111.0° | 65.1° |
| N2 | C12 | C13 | H13 | 173.8° | 55.9° |
| N2 | C12 | C15 | H151 | 129.0° | 175.0° |
| N2 | C12 | C15 | H152 | 7.2° | 55.0° |
| C13 | C12 | C15 | H12 | 112.4° | 120.0° |
| C12 | C13 | C16 | C14 | 125.8° | 120.0° |
| C12 | C13 | C16 | H13 | 116.5° | 120.1° |
| C12 | C13 | C14 | H13 | 116.2° | 120.0° |
| C13 | C12 | C15 | O1 | 14.5° | 55.0° |
| C13 | C12 | N2 | H2 | 85.6° | 86.7° |
| C13 | C12 | C15 | H151 | 105.5° | 65.0° |
| C13 | C12 | C15 | H152 | 132.7° | 175.0° |
| C12 | C13 | C16 | H161 | 79.2° | 63.6° |
| C12 | C13 | C16 | H162 | 40.8° | 176.4° |
| C12 | C13 | C16 | H163 | 160.8° | 56.4° |
| C12 | C13 | C14 | H141 | 161.6° | 65.6° |
| C12 | C13 | C14 | H142 | 78.4° | 174.4° |
| C12 | C13 | C14 | H143 | 41.6° | 54.4° |
| C15 | C12 | C13 | C16 | 169.0° | 175.8° |
| C15 | C12 | C13 | C14 | 67.9° | 55.8° |
| C12 | C15 | O1 | H151 | 120.0° | 119.9° |
| C12 | C15 | O1 | H152 | 118.2° | 120.1° |
| C15 | C12 | N2 | H2 | 45.3° | 33.3° |
| C15 | C12 | C13 | H13 | 49.5° | 64.1° |
| C12 | C15 | H151 | H152 | 118.3° | 120.0° |
| C12 | C15 | O1 | H1 | 94.3° | 180.0° |
| C16 | C13 | C14 | H13 | 119.6° | 120.0° |
| C16 | C13 | C12 | H12 | 55.1° | 55.8° |
| C13 | C16 | H161 | H162 | 120.0° | 120.0° |
| C13 | C16 | H161 | H163 | 120.0° | 119.9° |
| C13 | C16 | H162 | H163 | 120.0° | 119.9° |
| C16 | C13 | C14 | H141 | 37.5° | 174.3° |
| C16 | C13 | C14 | H142 | 157.5° | 54.4° |
| C16 | C13 | C14 | H143 | 82.5° | 65.6° |
| C14 | C13 | C12 | H12 | 178.2° | 64.2° |
| C14 | C13 | C16 | H161 | 46.6° | 56.4° |
| C14 | C13 | C16 | H162 | 166.6° | 63.6° |
| C14 | C13 | C16 | H163 | 73.4° | 176.4° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| O1 | C15 | C12 | H12 | 126.9° | 175.0° |
| O1 | C15 | H151 | H152 | 118.3° | 120.1° |
| H9 | C9 | C11 | H111 | 82.1° | 180.0° |
| H9 | C9 | C11 | H112 | 157.9° | 60.0° |
| H9 | C9 | C11 | H113 | 37.9° | 60.0° |
| H9 | C9 | C10 | H101 | 148.9° | 60.0° |
| H9 | C9 | C10 | H102 | 28.9° | 60.0° |
| H9 | C9 | C10 | H103 | 91.1° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H2 | N2 | C12 | H12 | 160.8° | 153.4° |
| H2A | C2A | C3A | H3A | 1.2° | 0.1° |
| H12 | C12 | C13 | H13 | 64.4° | 175.8° |
| H12 | C12 | C15 | H151 | 6.9° | 55.0° |
| H12 | C12 | C15 | H152 | 115.0° | 65.0° |
| H13 | C13 | C16 | H161 | 164.4° | 176.4° |
| H13 | C13 | C16 | H162 | 75.6° | 56.3° |
| H13 | C13 | C16 | H163 | 44.4° | 63.6° |
| H13 | C13 | C14 | H141 | 82.2° | 54.4° |
| H13 | C13 | C14 | H142 | 37.9° | 65.6° |
| H13 | C13 | C14 | H143 | 157.9° | 174.4° |
| H151 | C15 | O1 | H1 | 25.7° | 60.0° |
| H152 | C15 | O1 | H1 | 147.5° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.1° |
