PB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N6 | doub | 1.33Å | 1.41Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.48Å | 1.45Å | |
| C3 | N4 | sing | 1.33Å | 1.42Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | C4 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C9 | N10 | sing | 1.35Å | 1.38Å | |
| C9 | O42 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | sing | 1.46Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C30 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | C34 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.39Å | |
| C15 | O41 | doub | 1.22Å | 1.24Å | |
| C21 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C34 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.32Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C25 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | C23 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 120.7° | 119.0° |
| C2 | C1 | C15 | 118.6° | 120.5° |
| C1 | C2 | C3 | 118.2° | 118.2° |
| C1 | C2 | H2 | 121.1° | 120.9° |
| N6 | C1 | C15 | 120.7° | 120.5° |
| C1 | N6 | C5 | 121.6° | 120.9° |
| C1 | C15 | N16 | 115.7° | 120.0° |
| C1 | C15 | O41 | 126.2° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.9° |
| C2 | C3 | C9 | 118.7° | 120.6° |
| C2 | C3 | N4 | 121.4° | 118.9° |
| C9 | C3 | N4 | 119.9° | 120.5° |
| C3 | C9 | N10 | 114.0° | 120.0° |
| C3 | C9 | O42 | 127.2° | 120.0° |
| C3 | N4 | C5 | 120.7° | 120.9° |
| N6 | C5 | N4 | 117.4° | 122.1° |
| N6 | C5 | H5 | 121.2° | 118.9° |
| C6 | C7 | H71 | 108.7° | 109.5° |
| C6 | C7 | H72 | 119.3° | 109.4° |
| C6 | C7 | H73 | 108.7° | 109.5° |
| C7 | C6 | C32 | 119.3° | 119.9° |
| C7 | C6 | C34 | 118.8° | 120.0° |
| H71 | C7 | H72 | 108.7° | 109.5° |
| H71 | C7 | H73 | 101.3° | 109.5° |
| H72 | C7 | H73 | 108.7° | 109.4° |
| C4 | C8 | H81 | 108.7° | 109.5° |
| C4 | C8 | H82 | 119.3° | 109.4° |
| C4 | C8 | H83 | 108.7° | 109.5° |
| C8 | C4 | C21 | 119.3° | 120.1° |
| C8 | C4 | C23 | 118.8° | 119.9° |
| H81 | C8 | H82 | 108.7° | 109.5° |
| H81 | C8 | H83 | 101.3° | 109.5° |
| H82 | C8 | H83 | 108.7° | 109.5° |
| N10 | C9 | O42 | 118.8° | 120.0° |
| C9 | N10 | C11 | 122.5° | 120.0° |
| C9 | N10 | H10 | 114.7° | 120.0° |
| C12 | C11 | N10 | 115.4° | 109.5° |
| C12 | C11 | H111 | 110.1° | 109.5° |
| C12 | C11 | H112 | 110.1° | 109.4° |
| C11 | C12 | C30 | 121.7° | 120.0° |
| C11 | C12 | C34 | 119.9° | 120.0° |
| N10 | C11 | H111 | 110.1° | 109.5° |
| N10 | C11 | H112 | 110.0° | 109.5° |
| C11 | N10 | H10 | 122.8° | 120.0° |
| H111 | C11 | H112 | 100.2° | 109.5° |
| C30 | C12 | C34 | 118.4° | 120.0° |
| C12 | C30 | C31 | 121.9° | 120.0° |
| C12 | C30 | H30 | 120.1° | 120.1° |
| C12 | C34 | C6 | 119.2° | 120.0° |
| C12 | C34 | H34 | 120.3° | 120.0° |
| N16 | C15 | O41 | 118.0° | 120.0° |
| C15 | N16 | C17 | 123.4° | 120.0° |
| C15 | N16 | H16 | 115.0° | 120.0° |
| C18 | C21 | C4 | 119.3° | 120.0° |
| C18 | C21 | H21 | 119.9° | 120.1° |
| C21 | C18 | C17 | 119.6° | 120.0° |
| C21 | C18 | C25 | 118.3° | 120.0° |
| C4 | C21 | H21 | 120.8° | 119.9° |
| C21 | C4 | C23 | 121.9° | 120.0° |
| C23 | C24 | C25 | 118.8° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.0° |
| C24 | C23 | C4 | 119.5° | 119.9° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.9° | 120.0° |
| C24 | C25 | C18 | 122.2° | 120.0° |
| C24 | C25 | H25 | 118.1° | 120.0° |
| C31 | C30 | H30 | 117.9° | 119.9° |
| C30 | C31 | C32 | 119.0° | 120.0° |
| C30 | C31 | H31 | 120.6° | 120.0° |
| C32 | C31 | H31 | 120.5° | 120.0° |
| C31 | C32 | C6 | 119.6° | 119.9° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C6 | C32 | H32 | 120.4° | 120.0° |
| C32 | C6 | C34 | 121.9° | 120.1° |
| C6 | C34 | H34 | 120.5° | 120.0° |
| N4 | C5 | H5 | 121.5° | 119.0° |
| C17 | N16 | H16 | 121.6° | 120.0° |
| N16 | C17 | C18 | 113.3° | 109.5° |
| N16 | C17 | H171 | 110.8° | 109.5° |
| N16 | C17 | H172 | 110.8° | 109.5° |
| C18 | C17 | H171 | 110.8° | 109.5° |
| C18 | C17 | H172 | 110.8° | 109.5° |
| C17 | C18 | C25 | 122.1° | 120.0° |
| H171 | C17 | H172 | 99.5° | 109.4° |
| C18 | C25 | H25 | 119.7° | 120.0° |
| C4 | C23 | H23 | 120.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C15 | 179.2° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 179.3° | 180.0° |
| C1 | C2 | C3 | N4 | 0.1° | 0.3° |
| C2 | C1 | N6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C15 | N16 | 159.6° | 180.0° |
| C2 | C1 | C15 | O41 | 18.9° | 0.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.0° |
| N6 | C1 | C2 | H2 | 179.9° | 180.0° |
| N6 | C1 | C15 | N16 | 19.7° | 0.0° |
| N6 | C1 | C15 | O41 | 161.9° | 180.0° |
| C1 | N6 | C5 | N4 | 0.3° | 0.2° |
| C1 | N6 | C5 | H5 | 179.8° | 180.0° |
| C15 | C1 | C2 | C3 | 179.3° | 179.9° |
| C15 | C1 | C2 | H2 | 0.7° | 0.0° |
| C15 | C1 | N6 | C5 | 179.4° | 180.0° |
| C1 | C15 | N16 | O41 | 178.6° | 180.0° |
| C1 | C15 | N16 | C17 | 178.8° | 180.0° |
| C1 | C15 | N16 | H16 | 1.2° | 0.0° |
| C2 | C3 | C9 | N4 | 179.2° | 179.7° |
| C2 | C3 | C9 | N10 | 164.8° | 180.0° |
| C2 | C3 | C9 | O42 | 13.3° | 0.0° |
| C2 | C3 | N4 | C5 | 0.2° | 0.6° |
| H2 | C2 | C3 | C9 | 0.7° | 0.0° |
| H2 | C2 | C3 | N4 | 179.9° | 179.7° |
| C3 | C9 | N10 | O42 | 178.2° | 180.0° |
| C3 | C9 | N10 | C11 | 178.4° | 180.0° |
| C9 | C3 | N4 | C5 | 179.4° | 179.7° |
| C3 | C9 | N10 | H10 | 1.6° | 0.0° |
| C3 | N4 | C5 | N6 | 0.3° | 0.5° |
| N4 | C3 | C9 | N10 | 14.4° | 0.3° |
| N4 | C3 | C9 | O42 | 167.6° | 179.7° |
| C3 | N4 | C5 | H5 | 179.7° | 179.7° |
| N6 | C5 | N4 | H5 | 180.0° | 179.7° |
| C6 | C7 | H71 | H72 | 131.2° | 120.0° |
| C6 | C7 | H71 | H73 | 114.4° | 120.1° |
| C6 | C7 | H72 | H73 | 125.3° | 120.0° |
| C7 | C6 | C34 | C12 | 180.0° | 179.8° |
| C7 | C6 | C32 | C31 | 180.0° | 180.0° |
| C7 | C6 | C32 | C34 | 179.9° | 179.8° |
| C7 | C6 | C32 | H32 | 0.0° | 0.0° |
| C7 | C6 | C34 | H34 | 0.0° | 0.2° |
| H71 | C7 | H72 | H73 | 109.5° | 120.0° |
| H71 | C7 | C6 | C32 | 54.7° | 90.0° |
| H71 | C7 | C6 | C34 | 125.3° | 90.2° |
| H72 | C7 | C6 | C32 | 180.0° | 150.0° |
| H72 | C7 | C6 | C34 | 0.1° | 29.8° |
| H73 | C7 | C6 | C32 | 54.7° | 30.1° |
| H73 | C7 | C6 | C34 | 125.2° | 149.7° |
| C4 | C8 | H81 | H82 | 131.3° | 120.0° |
| C4 | C8 | H81 | H83 | 114.4° | 120.0° |
| C4 | C8 | H82 | H83 | 125.3° | 120.0° |
| C8 | C4 | C21 | C18 | 179.9° | 179.7° |
| C8 | C4 | C21 | C23 | 179.9° | 179.8° |
| C8 | C4 | C21 | H21 | 0.1° | 0.2° |
| C8 | C4 | C23 | C24 | 179.9° | 180.0° |
| C8 | C4 | C23 | H23 | 0.0° | 0.0° |
| H81 | C8 | H82 | H83 | 109.5° | 120.1° |
| H81 | C8 | C4 | C21 | 54.7° | 89.8° |
| H81 | C8 | C4 | C23 | 125.2° | 90.0° |
| H82 | C8 | C4 | C21 | 180.0° | 30.2° |
| H82 | C8 | C4 | C23 | 0.0° | 150.0° |
| H83 | C8 | C4 | C21 | 54.7° | 150.1° |
| H83 | C8 | C4 | C23 | 125.3° | 30.1° |
| C9 | N10 | C11 | C12 | 80.1° | 180.0° |
| C9 | N10 | C11 | H10 | 180.0° | 179.9° |
| C9 | N10 | C11 | H111 | 154.6° | 60.0° |
| C9 | N10 | C11 | H112 | 45.1° | 60.0° |
| O42 | C9 | N10 | C11 | 0.2° | 0.0° |
| O42 | C9 | N10 | H10 | 179.8° | 179.9° |
| C12 | C11 | N10 | H111 | 125.3° | 120.0° |
| C12 | C11 | N10 | H112 | 125.3° | 120.0° |
| C12 | C11 | H111 | H112 | 115.9° | 120.0° |
| C11 | C12 | C30 | C34 | 179.9° | 179.8° |
| C11 | C12 | C30 | C31 | 179.7° | 180.0° |
| C11 | C12 | C30 | H30 | 0.3° | 0.0° |
| C11 | C12 | C34 | C6 | 179.8° | 179.8° |
| C11 | C12 | C34 | H34 | 0.2° | 0.1° |
| C12 | C11 | N10 | H10 | 99.8° | 0.1° |
| N10 | C11 | H111 | H112 | 115.8° | 120.0° |
| N10 | C11 | C12 | C30 | 0.4° | 90.0° |
| N10 | C11 | C12 | C34 | 179.7° | 89.8° |
| H111 | C11 | C12 | C30 | 125.7° | 150.0° |
| H111 | C11 | C12 | C34 | 54.4° | 30.2° |
| H111 | C11 | N10 | H10 | 25.4° | 120.1° |
| H112 | C11 | C12 | C30 | 124.9° | 30.0° |
| H112 | C11 | C12 | C34 | 55.0° | 150.2° |
| H112 | C11 | N10 | H10 | 134.9° | 119.9° |
| C12 | C30 | C31 | H30 | 180.0° | 179.9° |
| C12 | C30 | C31 | C32 | 0.2° | 0.0° |
| C12 | C30 | C31 | H31 | 179.9° | 180.0° |
| C30 | C12 | C34 | C6 | 0.1° | 0.4° |
| C30 | C12 | C34 | H34 | 179.9° | 180.0° |
| C34 | C12 | C30 | C31 | 0.2° | 0.2° |
| C34 | C12 | C30 | H30 | 179.8° | 179.9° |
| C12 | C34 | C6 | C32 | 0.1° | 0.4° |
| C12 | C34 | C6 | H34 | 180.0° | 179.6° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 95.4° | 180.0° |
| C15 | N16 | C17 | H171 | 139.3° | 60.0° |
| C15 | N16 | C17 | H172 | 29.9° | 60.0° |
| O41 | C15 | N16 | C17 | 0.2° | 0.0° |
| O41 | C15 | N16 | H16 | 179.8° | 180.0° |
| C18 | C21 | C4 | H21 | 180.0° | 179.5° |
| C21 | C18 | C25 | C24 | 0.0° | 0.3° |
| C21 | C18 | C17 | N16 | 144.2° | 90.3° |
| C21 | C18 | C17 | C25 | 180.0° | 179.7° |
| C21 | C18 | C17 | H171 | 18.9° | 29.7° |
| C21 | C18 | C17 | H172 | 90.5° | 149.7° |
| C18 | C21 | C4 | C23 | 0.0° | 0.5° |
| C21 | C18 | C25 | H25 | 180.0° | 179.8° |
| C21 | C4 | C23 | C24 | 0.0° | 0.2° |
| C4 | C21 | C18 | C17 | 180.0° | 179.8° |
| C4 | C21 | C18 | C25 | 0.0° | 0.5° |
| C21 | C4 | C23 | H23 | 180.0° | 179.8° |
| H21 | C21 | C18 | C17 | 0.0° | 0.3° |
| H21 | C21 | C18 | C25 | 180.0° | 179.9° |
| H21 | C21 | C4 | C23 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C18 | 0.0° | 0.1° |
| C24 | C23 | C4 | H23 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C25 | C18 | C17 | 180.0° | 180.0° |
| C24 | C25 | C18 | H25 | 180.0° | 179.9° |
| C25 | C24 | C23 | C4 | 0.0° | 0.0° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| H24 | C24 | C25 | C18 | 180.0° | 179.9° |
| H24 | C24 | C23 | C4 | 180.0° | 180.0° |
| H24 | C24 | C23 | H23 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C6 | 0.0° | 0.1° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| H30 | C30 | C31 | C32 | 179.8° | 180.0° |
| H30 | C30 | C31 | H31 | 0.2° | 0.1° |
| C31 | C32 | C6 | H32 | 180.0° | 179.9° |
| C31 | C32 | C6 | C34 | 0.1° | 0.3° |
| H31 | C31 | C32 | C6 | 180.0° | 180.0° |
| H31 | C31 | C32 | H32 | 0.0° | 0.0° |
| C32 | C6 | C34 | H34 | 180.0° | 179.9° |
| H32 | C32 | C6 | C34 | 179.9° | 179.8° |
| N16 | C17 | C18 | H171 | 125.3° | 120.0° |
| N16 | C17 | C18 | H172 | 125.3° | 120.0° |
| N16 | C17 | H171 | H172 | 116.6° | 120.0° |
| N16 | C17 | C18 | C25 | 35.9° | 90.0° |
| H16 | N16 | C17 | C18 | 84.6° | 0.0° |
| H16 | N16 | C17 | H171 | 40.7° | 120.0° |
| H16 | N16 | C17 | H172 | 150.1° | 120.0° |
| C18 | C17 | H171 | H172 | 116.7° | 120.0° |
| C17 | C18 | C25 | H25 | 0.0° | 0.1° |
| H171 | C17 | C18 | C25 | 161.1° | 149.9° |
| H172 | C17 | C18 | C25 | 89.4° | 30.0° |
