PB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.39Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.48Å | 1.46Å | |
| C3 | N4 | doub | 1.33Å | 1.40Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.35Å | 1.37Å | |
| C9 | O42 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.39Å | |
| C15 | O41 | doub | 1.21Å | 1.24Å | |
| C21 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | N33 | doub | 1.32Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C34 | N33 | sing | 1.32Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | sing | 1.32Å | 1.38Å | 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 | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.41Å | 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 | 120.4° | 119.0° |
| C2 | C1 | C15 | 119.3° | 120.5° |
| C1 | C2 | C3 | 118.6° | 118.1° |
| C1 | C2 | H2 | 120.8° | 120.9° |
| N6 | C1 | C15 | 120.3° | 120.6° |
| C1 | N6 | C5 | 121.3° | 121.0° |
| C1 | C15 | N16 | 116.2° | 120.0° |
| C1 | C15 | O41 | 126.3° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.9° |
| C2 | C3 | C9 | 119.3° | 120.5° |
| C2 | C3 | N4 | 121.0° | 119.0° |
| C9 | C3 | N4 | 119.7° | 120.5° |
| C3 | C9 | N10 | 114.7° | 120.0° |
| C3 | C9 | O42 | 127.6° | 120.0° |
| C3 | N4 | C5 | 120.6° | 121.0° |
| N6 | C5 | N4 | 118.1° | 122.0° |
| N6 | C5 | H5 | 120.8° | 119.0° |
| N10 | C9 | O42 | 117.6° | 120.0° |
| C9 | N10 | C11 | 120.0° | 120.0° |
| C9 | N10 | H10 | 116.1° | 120.0° |
| C12 | C11 | N10 | 115.1° | 109.5° |
| C12 | C11 | H111 | 110.2° | 109.5° |
| C12 | C11 | H112 | 110.2° | 109.5° |
| C11 | C12 | C30 | 120.9° | 120.4° |
| C11 | C12 | C34 | 120.2° | 120.4° |
| N10 | C11 | H111 | 110.2° | 109.5° |
| N10 | C11 | H112 | 110.2° | 109.5° |
| C11 | N10 | H10 | 123.9° | 120.0° |
| H111 | C11 | H112 | 100.0° | 109.5° |
| C30 | C12 | C34 | 118.8° | 119.2° |
| C12 | C30 | C31 | 121.8° | 118.4° |
| C12 | C30 | H30 | 119.7° | 120.9° |
| C12 | C34 | N33 | 119.0° | 120.7° |
| C12 | C34 | H34 | 120.4° | 119.6° |
| N16 | C15 | O41 | 117.5° | 120.0° |
| C15 | N16 | C17 | 122.0° | 120.0° |
| C15 | N16 | H16 | 115.8° | 120.0° |
| C18 | C21 | N22 | 119.3° | 120.8° |
| C18 | C21 | H21 | 119.9° | 119.6° |
| C21 | C18 | C17 | 119.8° | 120.4° |
| C21 | C18 | C25 | 118.6° | 119.2° |
| N22 | C21 | H21 | 120.8° | 119.6° |
| C21 | N22 | C23 | 121.9° | 121.7° |
| C23 | C24 | C25 | 118.9° | 119.2° |
| C23 | C24 | H24 | 120.2° | 120.4° |
| C24 | C23 | N22 | 119.3° | 120.8° |
| C24 | C23 | H23 | 120.0° | 119.7° |
| C25 | C24 | H24 | 120.9° | 120.5° |
| C24 | C25 | C18 | 122.0° | 118.4° |
| C24 | C25 | H25 | 118.6° | 120.7° |
| C31 | C30 | H30 | 118.5° | 120.7° |
| C30 | C31 | C32 | 118.9° | 119.2° |
| C30 | C31 | H31 | 120.7° | 120.4° |
| C32 | C31 | H31 | 120.4° | 120.4° |
| C31 | C32 | N33 | 119.4° | 120.7° |
| C31 | C32 | H32 | 120.1° | 119.6° |
| N33 | C32 | H32 | 120.5° | 119.7° |
| C32 | N33 | C34 | 122.0° | 121.8° |
| N33 | C34 | H34 | 120.6° | 119.6° |
| N4 | C5 | H5 | 121.1° | 119.0° |
| C17 | N16 | H16 | 122.2° | 120.0° |
| N16 | C17 | C18 | 113.0° | 109.5° |
| N16 | C17 | H171 | 110.9° | 109.5° |
| N16 | C17 | H172 | 110.9° | 109.4° |
| C18 | C17 | H171 | 110.9° | 109.5° |
| C18 | C17 | H172 | 110.9° | 109.5° |
| C17 | C18 | C25 | 121.5° | 120.4° |
| H171 | C17 | H172 | 99.4° | 109.4° |
| C18 | C25 | H25 | 119.4° | 120.8° |
| N22 | C23 | H23 | 120.7° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C15 | 179.3° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 179.2° | 179.9° |
| C1 | C2 | C3 | N4 | 0.0° | 0.2° |
| C2 | C1 | N6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C15 | N16 | 159.0° | 180.0° |
| C2 | C1 | C15 | O41 | 19.6° | 0.0° |
| N6 | C1 | C2 | C3 | 0.0° | 0.0° |
| N6 | C1 | C2 | H2 | 180.0° | 180.0° |
| N6 | C1 | C15 | N16 | 20.3° | 0.1° |
| N6 | C1 | C15 | O41 | 161.1° | 180.0° |
| C1 | N6 | C5 | N4 | 0.2° | 0.3° |
| C1 | N6 | C5 | H5 | 179.8° | 180.0° |
| C15 | C1 | C2 | C3 | 179.3° | 180.0° |
| C15 | C1 | C2 | H2 | 0.7° | 0.1° |
| C15 | C1 | N6 | C5 | 179.4° | 179.9° |
| C1 | C15 | N16 | O41 | 178.7° | 180.0° |
| C1 | C15 | N16 | C17 | 178.9° | 180.0° |
| C1 | C15 | N16 | H16 | 1.1° | 0.0° |
| C2 | C3 | C9 | N4 | 179.2° | 179.7° |
| C2 | C3 | C9 | N10 | 163.0° | 179.7° |
| C2 | C3 | C9 | O42 | 15.2° | 0.0° |
| C2 | C3 | N4 | C5 | 0.1° | 0.5° |
| H2 | C2 | C3 | C9 | 0.8° | 0.0° |
| H2 | C2 | C3 | N4 | 180.0° | 179.7° |
| C3 | C9 | N10 | O42 | 178.4° | 179.7° |
| C3 | C9 | N10 | C11 | 178.8° | 179.7° |
| C9 | C3 | N4 | C5 | 179.3° | 179.8° |
| C3 | C9 | N10 | H10 | 1.2° | 0.3° |
| C3 | N4 | C5 | N6 | 0.2° | 0.6° |
| N4 | C3 | C9 | N10 | 16.2° | 0.6° |
| N4 | C3 | C9 | O42 | 165.6° | 179.7° |
| C3 | N4 | C5 | H5 | 179.8° | 179.7° |
| N6 | C5 | N4 | H5 | 180.0° | 179.7° |
| C9 | N10 | C11 | C12 | 82.7° | 180.0° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | H111 | 152.0° | 60.0° |
| C9 | N10 | C11 | H112 | 42.5° | 60.0° |
| O42 | C9 | N10 | C11 | 0.4° | 0.0° |
| O42 | C9 | N10 | H10 | 179.6° | 180.0° |
| C12 | C11 | N10 | H111 | 125.3° | 120.0° |
| C12 | C11 | N10 | H112 | 125.3° | 120.0° |
| C12 | C11 | H111 | H112 | 116.0° | 120.0° |
| C11 | C12 | C30 | C34 | 179.9° | 179.7° |
| C11 | C12 | C30 | C31 | 179.7° | 180.0° |
| C11 | C12 | C30 | H30 | 0.3° | 0.1° |
| C11 | C12 | C34 | N33 | 179.8° | 179.7° |
| C11 | C12 | C34 | H34 | 0.2° | 0.2° |
| C12 | C11 | N10 | H10 | 97.3° | 0.0° |
| N10 | C11 | H111 | H112 | 116.0° | 120.0° |
| N10 | C11 | C12 | C30 | 0.6° | 90.0° |
| N10 | C11 | C12 | C34 | 179.5° | 90.3° |
| H111 | C11 | C12 | C30 | 125.9° | 30.0° |
| H111 | C11 | C12 | C34 | 54.3° | 149.7° |
| H111 | C11 | N10 | H10 | 28.0° | 120.0° |
| H112 | C11 | C12 | C30 | 124.7° | 150.0° |
| H112 | C11 | C12 | C34 | 55.2° | 29.7° |
| H112 | C11 | N10 | H10 | 137.4° | 120.0° |
| C12 | C30 | C31 | H30 | 180.0° | 180.0° |
| C12 | C30 | C31 | C32 | 0.1° | 0.0° |
| C12 | C30 | C31 | H31 | 179.9° | 179.9° |
| C30 | C12 | C34 | N33 | 0.1° | 0.5° |
| C30 | C12 | C34 | H34 | 179.9° | 180.0° |
| C34 | C12 | C30 | C31 | 0.2° | 0.3° |
| C34 | C12 | C30 | H30 | 179.8° | 179.8° |
| C12 | C34 | N33 | C32 | 0.1° | 0.5° |
| C12 | C34 | N33 | H34 | 180.0° | 179.5° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 100.0° | 180.0° |
| C15 | N16 | C17 | H171 | 134.7° | 59.9° |
| C15 | N16 | C17 | H172 | 25.3° | 60.0° |
| O41 | C15 | N16 | C17 | 0.2° | 0.0° |
| O41 | C15 | N16 | H16 | 179.8° | 180.0° |
| C18 | C21 | N22 | H21 | 180.0° | 179.5° |
| C21 | C18 | C25 | C24 | 0.0° | 0.2° |
| C21 | C18 | C17 | N16 | 129.8° | 90.3° |
| C21 | C18 | C17 | C25 | 180.0° | 179.8° |
| C21 | C18 | C17 | H171 | 4.5° | 149.7° |
| C21 | C18 | C17 | H172 | 105.0° | 29.7° |
| C18 | C21 | N22 | C23 | 0.0° | 0.5° |
| C21 | C18 | C25 | H25 | 180.0° | 179.7° |
| C21 | N22 | C23 | C24 | 0.0° | 0.3° |
| N22 | C21 | C18 | C17 | 180.0° | 179.7° |
| N22 | C21 | C18 | C25 | 0.0° | 0.5° |
| C21 | N22 | C23 | H23 | 179.9° | 179.8° |
| H21 | C21 | C18 | C17 | 0.0° | 0.2° |
| H21 | C21 | C18 | C25 | 180.0° | 180.0° |
| H21 | C21 | N22 | C23 | 180.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C18 | 0.0° | 0.0° |
| C24 | C23 | N22 | 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° | 180.0° |
| C25 | C24 | C23 | N22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| H24 | C24 | C25 | C18 | 180.0° | 180.0° |
| H24 | C24 | C23 | N22 | 180.0° | 180.0° |
| H24 | C24 | C23 | H23 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | N33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H32 | 179.9° | 180.0° |
| H30 | C30 | C31 | C32 | 179.8° | 179.9° |
| H30 | C30 | C31 | H31 | 0.2° | 0.0° |
| C31 | C32 | N33 | H32 | 180.0° | 180.0° |
| C31 | C32 | N33 | C34 | 0.2° | 0.2° |
| H31 | C31 | C32 | N33 | 180.0° | 179.9° |
| H31 | C31 | C32 | H32 | 0.1° | 0.0° |
| C32 | N33 | C34 | H34 | 179.9° | 180.0° |
| H32 | C32 | N33 | C34 | 179.8° | 179.8° |
| N16 | C17 | C18 | H171 | 125.3° | 120.0° |
| N16 | C17 | C18 | H172 | 125.2° | 120.0° |
| N16 | C17 | H171 | H172 | 116.8° | 119.9° |
| N16 | C17 | C18 | C25 | 50.2° | 90.0° |
| H16 | N16 | C17 | C18 | 80.0° | 0.0° |
| H16 | N16 | C17 | H171 | 45.3° | 120.0° |
| H16 | N16 | C17 | H172 | 154.8° | 120.0° |
| C18 | C17 | H171 | H172 | 116.8° | 120.1° |
| C17 | C18 | C25 | H25 | 0.0° | 0.0° |
| H171 | C17 | C18 | C25 | 175.5° | 30.0° |
| H172 | C17 | C18 | C25 | 75.0° | 150.0° |
