B4V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N34 | C30 | sing | 1.39Å | 1.39Å | |
C30 | N31 | doub | 1.30Å | 1.30Å | Aromatic |
C30 | C29 | sing | 1.47Å | 1.47Å | Aromatic |
N31 | O32 | sing | 1.42Å | 1.41Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
O16 | C13 | doub | 1.22Å | 1.21Å | |
N26 | N25 | sing | 1.40Å | 1.41Å | Aromatic |
N26 | N27 | doub | 1.29Å | 1.28Å | Aromatic |
C13 | C11 | sing | 1.48Å | 1.47Å | |
C13 | N15 | sing | 1.35Å | 1.36Å | |
S19 | C17 | sing | 1.71Å | 1.70Å | Aromatic |
S19 | C1 | sing | 1.76Å | 1.75Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
C29 | N25 | sing | 1.40Å | 1.42Å | |
C29 | N33 | doub | 1.30Å | 1.31Å | Aromatic |
O32 | N33 | sing | 1.42Å | 1.41Å | Aromatic |
N15 | C17 | sing | 1.39Å | 1.39Å | |
C17 | N18 | doub | 1.29Å | 1.30Å | Aromatic |
C1 | C6 | sing | 1.51Å | 1.51Å | |
C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
C6 | N5 | sing | 1.47Å | 1.48Å | |
N25 | C24 | sing | 1.35Å | 1.37Å | Aromatic |
N27 | C20 | sing | 1.34Å | 1.34Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
N18 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
C2 | C3 | sing | 1.52Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C4 | N5 | sing | 1.47Å | 1.49Å | |
C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C14 | sing | 1.51Å | 1.51Å | |
N5 | C35 | sing | 1.47Å | 1.48Å | |
C24 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
C24 | C28 | sing | 1.51Å | 1.52Å | |
C20 | C21 | sing | 1.47Å | 1.48Å | |
N22 | C21 | sing | 1.35Å | 1.36Å | |
N22 | C14 | sing | 1.46Å | 1.47Å | |
C21 | O23 | doub | 1.22Å | 1.22Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
N22 | H13 | sing | 0.97Å | 1.00Å | |
N15 | H15 | sing | 0.97Å | 1.00Å | |
C28 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C28 | H18 | sing | 1.09Å | 1.10Å | |
N34 | H19 | sing | 0.97Å | 1.00Å | |
N34 | H20 | sing | 0.97Å | 1.00Å | |
C35 | H21 | sing | 1.09Å | 1.10Å | |
C35 | H22 | sing | 1.09Å | 1.10Å | |
C35 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N34 | C30 | N31 | 124.1° | 125.8° |
N34 | C30 | C29 | 127.4° | 125.9° |
C30 | N34 | H19 | 109.5° | 120.0° |
C30 | N34 | H20 | 109.5° | 120.0° |
N31 | C30 | C29 | 108.4° | 108.3° |
C30 | N31 | O32 | 108.2° | 107.8° |
C30 | C29 | N25 | 126.1° | 125.8° |
C30 | C29 | N33 | 107.5° | 108.4° |
N31 | O32 | N33 | 107.3° | 107.6° |
C9 | C10 | C11 | 119.3° | 119.9° |
C10 | C9 | C8 | 119.7° | 120.1° |
C10 | C9 | H8 | 120.2° | 119.9° |
C9 | C10 | H9 | 120.3° | 120.1° |
C10 | C11 | C13 | 122.2° | 120.1° |
C10 | C11 | C12 | 120.2° | 119.7° |
C11 | C10 | H9 | 120.4° | 120.1° |
C9 | C8 | C7 | 121.1° | 120.3° |
C9 | C8 | H7 | 119.5° | 119.8° |
C8 | C9 | H8 | 120.2° | 120.0° |
O16 | C13 | C11 | 119.1° | 120.0° |
O16 | C13 | N15 | 123.0° | 120.0° |
N25 | N26 | N27 | 109.2° | 108.4° |
N26 | N25 | C29 | 124.0° | 126.7° |
N26 | N25 | C24 | 106.2° | 106.7° |
N26 | N27 | C20 | 109.8° | 109.6° |
C11 | C13 | N15 | 117.9° | 120.0° |
C13 | C11 | C12 | 117.5° | 120.2° |
C13 | N15 | C17 | 126.5° | 120.0° |
C13 | N15 | H15 | 116.7° | 120.0° |
C17 | S19 | C1 | 90.5° | 90.3° |
S19 | C17 | N15 | 125.4° | 124.9° |
S19 | C17 | N18 | 109.9° | 110.1° |
S19 | C1 | C6 | 126.1° | 126.7° |
S19 | C1 | C2 | 109.2° | 108.7° |
C11 | C12 | C7 | 120.0° | 119.8° |
C11 | C12 | H10 | 120.0° | 120.1° |
N25 | C29 | N33 | 126.2° | 125.8° |
C29 | N25 | C24 | 129.7° | 126.6° |
C29 | N33 | O32 | 108.6° | 107.9° |
N15 | C17 | N18 | 124.5° | 125.0° |
C17 | N15 | H15 | 116.8° | 119.9° |
C17 | N18 | C2 | 117.8° | 117.6° |
C6 | C1 | C2 | 124.7° | 124.6° |
C1 | C6 | N5 | 110.9° | 108.4° |
C1 | C6 | H5 | 109.1° | 109.7° |
C1 | C6 | H6 | 109.1° | 109.6° |
C1 | C2 | N18 | 112.5° | 113.3° |
C1 | C2 | C3 | 122.5° | 121.7° |
C6 | N5 | C4 | 115.7° | 111.0° |
C6 | N5 | C35 | 110.3° | 111.0° |
N5 | C6 | H5 | 109.1° | 109.6° |
N5 | C6 | H6 | 109.1° | 109.6° |
N25 | C24 | C20 | 106.3° | 106.8° |
N25 | C24 | C28 | 127.1° | 126.6° |
N27 | C20 | C24 | 108.5° | 108.4° |
N27 | C20 | C21 | 122.2° | 125.8° |
C8 | C7 | C12 | 119.5° | 120.2° |
C8 | C7 | C14 | 122.3° | 119.9° |
C7 | C8 | H7 | 119.4° | 119.9° |
N18 | C2 | C3 | 125.0° | 125.0° |
C2 | C3 | C4 | 112.4° | 108.2° |
C2 | C3 | H1 | 108.7° | 109.7° |
C2 | C3 | H2 | 108.7° | 109.7° |
C3 | C4 | N5 | 117.3° | 109.6° |
C4 | C3 | H1 | 108.7° | 109.7° |
C4 | C3 | H2 | 108.7° | 109.8° |
C3 | C4 | H3 | 107.5° | 109.4° |
C3 | C4 | H4 | 107.5° | 109.4° |
C4 | N5 | C35 | 113.0° | 111.0° |
N5 | C4 | H3 | 107.5° | 109.5° |
N5 | C4 | H4 | 107.5° | 109.5° |
C12 | C7 | C14 | 118.1° | 119.9° |
C7 | C12 | H10 | 120.0° | 120.1° |
C7 | C14 | N22 | 111.8° | 109.4° |
C7 | C14 | H11 | 108.9° | 109.5° |
C7 | C14 | H12 | 108.9° | 109.5° |
N5 | C35 | H21 | 109.5° | 109.5° |
N5 | C35 | H22 | 109.5° | 109.4° |
N5 | C35 | H23 | 109.5° | 109.5° |
C20 | C24 | C28 | 126.7° | 126.6° |
C24 | C20 | C21 | 129.3° | 125.8° |
C24 | C28 | H16 | 109.5° | 109.4° |
C24 | C28 | H17 | 109.5° | 109.5° |
C24 | C28 | H18 | 109.5° | 109.5° |
C20 | C21 | N22 | 117.3° | 120.0° |
C20 | C21 | O23 | 121.4° | 120.0° |
C21 | N22 | C14 | 123.1° | 120.0° |
N22 | C21 | O23 | 121.3° | 120.0° |
C21 | N22 | H13 | 118.5° | 120.0° |
N22 | C14 | H11 | 108.9° | 109.5° |
N22 | C14 | H12 | 108.9° | 109.4° |
C14 | N22 | H13 | 118.5° | 120.0° |
H1 | C3 | H2 | 109.5° | 109.7° |
H3 | C4 | H4 | 109.5° | 109.4° |
H5 | C6 | H6 | 109.5° | 109.8° |
H11 | C14 | H12 | 109.5° | 109.5° |
H16 | C28 | H17 | 109.5° | 109.5° |
H16 | C28 | H18 | 109.5° | 109.5° |
H17 | C28 | H18 | 109.4° | 109.5° |
H19 | N34 | H20 | 109.5° | 120.0° |
H21 | C35 | H22 | 109.5° | 109.5° |
H21 | C35 | H23 | 109.5° | 109.5° |
H22 | C35 | H23 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N34 | C30 | N31 | C29 | 178.2° | 180.0° |
N34 | C30 | N31 | O32 | 179.5° | 180.0° |
N34 | C30 | C29 | N25 | 4.1° | 0.0° |
N34 | C30 | C29 | N33 | 179.4° | 179.7° |
C30 | N34 | H19 | H20 | 120.0° | 179.9° |
N31 | C30 | C29 | N25 | 177.7° | 180.0° |
N31 | C30 | C29 | N33 | 2.5° | 0.2° |
C30 | N31 | O32 | N33 | 0.2° | 0.3° |
N31 | C30 | N34 | H19 | 0.0° | 0.1° |
N31 | C30 | N34 | H20 | 120.0° | 180.0° |
C29 | C30 | N31 | O32 | 1.3° | 0.0° |
C30 | C29 | N25 | N26 | 9.7° | 0.2° |
C30 | C29 | N25 | N33 | 174.4° | 179.7° |
C30 | C29 | N33 | O32 | 2.5° | 0.4° |
C30 | C29 | N25 | C24 | 173.0° | 179.7° |
C29 | C30 | N34 | H19 | 177.9° | 179.9° |
C29 | C30 | N34 | H20 | 57.9° | 0.0° |
N31 | O32 | N33 | C29 | 1.8° | 0.4° |
C9 | C10 | C11 | H9 | 180.0° | 179.9° |
C10 | C9 | C8 | H8 | 180.0° | 179.9° |
C9 | C10 | C11 | C13 | 177.0° | 180.0° |
C9 | C10 | C11 | C12 | 1.5° | 0.3° |
C10 | C9 | C8 | C7 | 1.6° | 0.0° |
C10 | C9 | C8 | H7 | 178.4° | 180.0° |
C11 | C10 | C9 | C8 | 1.0° | 0.0° |
C10 | C11 | C13 | O16 | 27.6° | 180.0° |
C10 | C11 | C13 | C12 | 175.6° | 179.7° |
C10 | C11 | C13 | N15 | 154.6° | 0.0° |
C10 | C11 | C12 | C7 | 2.7° | 0.6° |
C11 | C10 | C9 | H8 | 179.0° | 179.9° |
C10 | C11 | C12 | H10 | 177.3° | 180.0° |
C9 | C8 | C7 | H7 | 180.0° | 180.0° |
C9 | C8 | C7 | C12 | 2.7° | 0.3° |
C9 | C8 | C7 | C14 | 179.3° | 180.0° |
C8 | C9 | C10 | H9 | 179.0° | 179.9° |
O16 | C13 | C11 | N15 | 177.9° | 180.0° |
O16 | C13 | C11 | C12 | 148.0° | 0.3° |
O16 | C13 | N15 | C17 | 2.4° | 0.0° |
O16 | C13 | N15 | H15 | 177.6° | 180.0° |
N26 | N25 | C29 | C24 | 177.4° | 179.9° |
N26 | N25 | C29 | N33 | 164.7° | 179.9° |
N25 | N26 | N27 | C20 | 0.9° | 0.4° |
N26 | N25 | C24 | C20 | 0.4° | 0.0° |
N26 | N25 | C24 | C28 | 179.9° | 180.0° |
N27 | N26 | N25 | C29 | 178.7° | 179.8° |
N27 | N26 | N25 | C24 | 0.8° | 0.3° |
N26 | N27 | C20 | C24 | 0.7° | 0.4° |
N26 | N27 | C20 | C21 | 179.1° | 179.9° |
C11 | C13 | N15 | C17 | 175.4° | 180.0° |
C13 | C11 | C12 | C7 | 178.4° | 179.7° |
C13 | C11 | C10 | H9 | 3.0° | 0.1° |
C13 | C11 | C12 | H10 | 1.6° | 0.2° |
C11 | C13 | N15 | H15 | 4.6° | 0.0° |
C13 | N15 | C17 | S19 | 2.6° | 0.4° |
N15 | C13 | C11 | C12 | 29.8° | 179.7° |
C13 | N15 | C17 | H15 | 180.0° | 180.0° |
C13 | N15 | C17 | N18 | 176.0° | 180.0° |
S19 | C17 | N15 | N18 | 173.4° | 179.6° |
C17 | S19 | C1 | C6 | 179.6° | 180.0° |
C17 | S19 | C1 | C2 | 0.7° | 0.3° |
S19 | C17 | N18 | C2 | 2.5° | 0.3° |
S19 | C17 | N15 | H15 | 177.4° | 179.6° |
C1 | S19 | C17 | N15 | 176.0° | 180.0° |
C1 | S19 | C17 | N18 | 1.7° | 0.3° |
S19 | C1 | C6 | C2 | 179.6° | 179.7° |
S19 | C1 | C6 | N5 | 156.9° | 163.7° |
S19 | C1 | C2 | N18 | 0.4° | 0.2° |
S19 | C1 | C2 | C3 | 179.3° | 179.8° |
S19 | C1 | C6 | H5 | 82.9° | 44.0° |
S19 | C1 | C6 | H6 | 36.7° | 76.6° |
C11 | C12 | C7 | C8 | 3.3° | 0.6° |
C11 | C12 | C7 | H10 | 180.0° | 179.5° |
C11 | C12 | C7 | C14 | 180.0° | 179.7° |
C12 | C11 | C10 | H9 | 178.5° | 179.8° |
N25 | C29 | N33 | O32 | 177.8° | 179.8° |
C29 | N25 | C24 | C20 | 178.1° | 180.0° |
C29 | N25 | C24 | C28 | 2.4° | 0.0° |
N33 | C29 | N25 | C24 | 12.7° | 0.0° |
N15 | C17 | N18 | C2 | 176.8° | 180.0° |
C17 | N18 | C2 | C1 | 1.9° | 0.1° |
C17 | N18 | C2 | C3 | 179.2° | 179.9° |
N18 | C17 | N15 | H15 | 4.0° | 0.0° |
C1 | C6 | N5 | H5 | 120.2° | 119.7° |
C1 | C6 | N5 | H6 | 120.2° | 119.7° |
C6 | C1 | C2 | N18 | 179.2° | 179.9° |
C6 | C1 | C2 | C3 | 0.3° | 0.1° |
C1 | C6 | N5 | C4 | 44.4° | 50.6° |
C1 | C6 | N5 | C35 | 85.4° | 174.5° |
C1 | C6 | H5 | H6 | 119.4° | 120.5° |
C2 | C1 | C6 | N5 | 22.7° | 16.0° |
C1 | C2 | N18 | C3 | 178.8° | 180.0° |
C1 | C2 | C3 | C4 | 0.7° | 16.8° |
C1 | C2 | C3 | H1 | 121.1° | 136.4° |
C1 | C2 | C3 | H2 | 119.7° | 102.9° |
C2 | C1 | C6 | H5 | 97.5° | 135.7° |
C2 | C1 | C6 | H6 | 142.9° | 103.7° |
C6 | N5 | C4 | C3 | 46.2° | 71.6° |
C6 | N5 | C4 | C35 | 128.5° | 124.0° |
C6 | N5 | C4 | H3 | 167.3° | 48.4° |
C6 | N5 | C4 | H4 | 75.0° | 168.4° |
N5 | C6 | H5 | H6 | 119.3° | 120.5° |
C6 | N5 | C35 | H21 | 180.0° | 176.1° |
C6 | N5 | C35 | H22 | 60.0° | 56.1° |
C6 | N5 | C35 | H23 | 60.0° | 63.8° |
N25 | C24 | C20 | N27 | 0.2° | 0.2° |
N25 | C24 | C20 | C28 | 179.5° | 180.0° |
N25 | C24 | C20 | C21 | 178.4° | 180.0° |
N25 | C24 | C28 | H16 | 90.3° | 90.0° |
N25 | C24 | C28 | H17 | 149.7° | 30.0° |
N25 | C24 | C28 | H18 | 29.7° | 150.0° |
N27 | C20 | C24 | C21 | 178.2° | 179.8° |
N27 | C20 | C24 | C28 | 179.3° | 179.8° |
N27 | C20 | C21 | N22 | 5.8° | 0.3° |
N27 | C20 | C21 | O23 | 174.7° | 179.7° |
C8 | C7 | C12 | C14 | 176.7° | 179.7° |
C8 | C7 | C14 | N22 | 51.6° | 90.0° |
C7 | C8 | C9 | H8 | 178.4° | 179.9° |
C8 | C7 | C12 | H10 | 176.7° | 179.9° |
C8 | C7 | C14 | H11 | 171.9° | 149.9° |
C8 | C7 | C14 | H12 | 68.7° | 29.9° |
N18 | C2 | C3 | C4 | 178.0° | 163.2° |
N18 | C2 | C3 | H1 | 57.6° | 43.5° |
N18 | C2 | C3 | H2 | 61.6° | 77.1° |
C2 | C3 | C4 | H1 | 120.4° | 119.7° |
C2 | C3 | C4 | H2 | 120.4° | 119.7° |
C2 | C3 | C4 | N5 | 21.7° | 50.5° |
C2 | C3 | H1 | H2 | 118.7° | 120.6° |
C2 | C3 | C4 | H3 | 142.9° | 69.6° |
C2 | C3 | C4 | H4 | 99.4° | 170.5° |
C3 | C4 | N5 | H3 | 121.1° | 120.0° |
C3 | C4 | N5 | H4 | 121.1° | 120.0° |
C3 | C4 | N5 | C35 | 82.3° | 164.4° |
C4 | C3 | H1 | H2 | 118.6° | 120.7° |
C3 | C4 | H3 | H4 | 116.4° | 119.9° |
N5 | C4 | C3 | H1 | 98.7° | 170.1° |
N5 | C4 | C3 | H2 | 142.2° | 69.2° |
N5 | C4 | H3 | H4 | 116.5° | 120.0° |
C4 | N5 | C6 | H5 | 75.8° | 170.3° |
C4 | N5 | C6 | H6 | 164.6° | 69.0° |
C4 | N5 | C35 | H21 | 48.8° | 60.0° |
C4 | N5 | C35 | H22 | 168.8° | 180.0° |
C4 | N5 | C35 | H23 | 71.2° | 60.1° |
C12 | C7 | C14 | N22 | 131.8° | 90.3° |
C12 | C7 | C8 | H7 | 177.2° | 179.7° |
C12 | C7 | C14 | H11 | 11.5° | 29.7° |
C12 | C7 | C14 | H12 | 107.9° | 149.7° |
C7 | C14 | N22 | C21 | 102.2° | 180.0° |
C7 | C14 | N22 | H11 | 120.3° | 120.1° |
C7 | C14 | N22 | H12 | 120.3° | 119.9° |
C14 | C7 | C8 | H7 | 0.7° | 0.1° |
C14 | C7 | C12 | H10 | 0.0° | 0.3° |
C7 | C14 | H11 | H12 | 119.0° | 120.0° |
C7 | C14 | N22 | H13 | 77.9° | 0.1° |
C35 | N5 | C4 | H3 | 38.8° | 75.5° |
C35 | N5 | C4 | H4 | 156.5° | 44.4° |
C35 | N5 | C6 | H5 | 154.4° | 65.8° |
C35 | N5 | C6 | H6 | 34.8° | 54.9° |
N5 | C35 | H21 | H22 | 120.0° | 120.0° |
N5 | C35 | H21 | H23 | 120.0° | 120.0° |
N5 | C35 | H22 | H23 | 120.0° | 119.9° |
C24 | C20 | C21 | N22 | 172.2° | 180.0° |
C24 | C20 | C21 | O23 | 7.2° | 0.0° |
C20 | C24 | C28 | H16 | 90.3° | 90.0° |
C20 | C24 | C28 | H17 | 29.7° | 150.0° |
C20 | C24 | C28 | H18 | 149.7° | 30.0° |
C28 | C24 | C20 | C21 | 1.1° | 0.0° |
C24 | C28 | H16 | H17 | 120.0° | 120.0° |
C24 | C28 | H16 | H18 | 120.0° | 120.0° |
C24 | C28 | H17 | H18 | 120.0° | 120.0° |
C20 | C21 | N22 | O23 | 179.5° | 180.0° |
C20 | C21 | N22 | C14 | 179.7° | 180.0° |
C20 | C21 | N22 | H13 | 0.3° | 0.1° |
C21 | N22 | C14 | H13 | 180.0° | 179.9° |
C21 | N22 | C14 | H11 | 137.5° | 59.9° |
C21 | N22 | C14 | H12 | 18.2° | 60.1° |
C14 | N22 | C21 | O23 | 0.2° | 0.1° |
N22 | C14 | H11 | H12 | 118.9° | 120.0° |
O23 | C21 | N22 | H13 | 179.8° | 179.9° |
H1 | C3 | C4 | H3 | 22.4° | 50.0° |
H1 | C3 | C4 | H4 | 140.2° | 69.8° |
H2 | C3 | C4 | H3 | 96.7° | 170.7° |
H2 | C3 | C4 | H4 | 21.0° | 50.8° |
H7 | C8 | C9 | H8 | 1.6° | 0.0° |
H8 | C9 | C10 | H9 | 1.0° | 0.0° |
H11 | C14 | N22 | H13 | 42.5° | 119.9° |
H12 | C14 | N22 | H13 | 161.8° | 120.1° |
H16 | C28 | H17 | H18 | 120.0° | 120.0° |
H21 | C35 | H22 | H23 | 120.0° | 120.0° |