J2N
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N05 | C04 | doub | 1.30Å | 1.30Å | |
C04 | N01 | sing | 1.38Å | 1.34Å | |
C04 | C07 | sing | 1.48Å | 1.47Å | |
C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
C08 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C34 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C34 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | N13 | sing | 1.40Å | 1.42Å | |
O31 | C30 | doub | 1.21Å | 1.23Å | |
N13 | C15 | sing | 1.35Å | 1.35Å | |
C30 | N28 | sing | 1.33Å | 1.35Å | |
C30 | C17 | sing | 1.50Å | 1.52Å | |
N28 | C25 | sing | 1.46Å | 1.48Å | |
C15 | C17 | sing | 1.51Å | 1.53Å | |
C15 | O16 | doub | 1.21Å | 1.23Å | |
C17 | C19 | sing | 1.53Å | 1.54Å | |
C25 | C22 | sing | 1.53Å | 1.53Å | |
C19 | C22 | sing | 1.53Å | 1.53Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
N01 | H5 | sing | 0.97Å | 1.00Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
N05 | H7 | sing | 0.97Å | 1.00Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
N13 | H9 | sing | 0.97Å | 1.00Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
N28 | H14 | sing | 0.97Å | 1.00Å | |
C32 | H15 | sing | 1.08Å | 1.08Å | |
C34 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N05 | C04 | N01 | 118.7° | 120.0° |
N05 | C04 | C07 | 123.3° | 120.0° |
C04 | N05 | H7 | 112.0° | 120.0° |
N01 | C04 | C07 | 118.0° | 120.0° |
C04 | N01 | H5 | 120.0° | 120.0° |
C04 | N01 | H6 | 120.0° | 120.0° |
C04 | C07 | C08 | 120.4° | 120.1° |
C04 | C07 | C34 | 121.0° | 120.1° |
C07 | C08 | C10 | 120.9° | 120.0° |
C08 | C07 | C34 | 118.6° | 119.8° |
C07 | C08 | H8 | 119.6° | 120.0° |
C08 | C10 | C12 | 120.5° | 120.0° |
C08 | C10 | H1 | 119.8° | 120.0° |
C10 | C08 | H8 | 119.6° | 120.0° |
C07 | C34 | C32 | 120.8° | 120.0° |
C07 | C34 | H16 | 119.6° | 120.0° |
C10 | C12 | C32 | 119.1° | 120.2° |
C10 | C12 | N13 | 113.8° | 119.9° |
C12 | C10 | H1 | 119.8° | 120.0° |
C34 | C32 | C12 | 120.1° | 120.0° |
C34 | C32 | H15 | 119.9° | 120.0° |
C32 | C34 | H16 | 119.6° | 120.0° |
C32 | C12 | N13 | 127.1° | 119.9° |
C12 | C32 | H15 | 119.9° | 120.0° |
C12 | N13 | C15 | 131.4° | 120.0° |
C12 | N13 | H9 | 114.3° | 120.0° |
O31 | C30 | N28 | 121.4° | 118.2° |
O31 | C30 | C17 | 123.3° | 118.3° |
N13 | C15 | C17 | 112.8° | 120.0° |
N13 | C15 | O16 | 124.8° | 120.0° |
C15 | N13 | H9 | 114.3° | 120.0° |
N28 | C30 | C17 | 115.2° | 123.5° |
C30 | N28 | C25 | 128.8° | 124.1° |
C30 | N28 | H14 | 115.6° | 118.0° |
C30 | C17 | C15 | 113.0° | 109.4° |
C30 | C17 | C19 | 110.7° | 109.9° |
C30 | C17 | H2 | 105.4° | 109.3° |
N28 | C25 | C22 | 114.6° | 110.5° |
N28 | C25 | H12 | 108.2° | 109.3° |
N28 | C25 | H13 | 108.2° | 109.2° |
C25 | N28 | H14 | 115.6° | 117.9° |
C17 | C15 | O16 | 122.3° | 120.0° |
C15 | C17 | C19 | 116.2° | 109.4° |
C15 | C17 | H2 | 105.3° | 109.4° |
C17 | C19 | C22 | 110.0° | 108.4° |
C19 | C17 | H2 | 105.2° | 109.4° |
C17 | C19 | H10 | 109.3° | 109.7° |
C17 | C19 | H11 | 109.3° | 109.6° |
C25 | C22 | C19 | 110.8° | 108.7° |
C25 | C22 | H3 | 109.1° | 109.6° |
C25 | C22 | H4 | 109.1° | 109.7° |
C22 | C25 | H12 | 108.2° | 109.3° |
C22 | C25 | H13 | 108.2° | 109.3° |
C19 | C22 | H3 | 109.1° | 109.7° |
C19 | C22 | H4 | 109.1° | 109.6° |
C22 | C19 | H10 | 109.3° | 109.7° |
C22 | C19 | H11 | 109.3° | 109.7° |
H3 | C22 | H4 | 109.5° | 109.6° |
H5 | N01 | H6 | 120.0° | 120.0° |
H10 | C19 | H11 | 109.5° | 109.7° |
H12 | C25 | H13 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N05 | C04 | N01 | C07 | 177.6° | 180.0° |
N05 | C04 | C07 | C08 | 6.7° | 179.2° |
N05 | C04 | C07 | C34 | 173.5° | 0.0° |
N05 | C04 | N01 | H5 | 177.6° | 180.0° |
N05 | C04 | N01 | H6 | 2.4° | 0.0° |
N01 | C04 | C07 | C08 | 170.9° | 0.8° |
N01 | C04 | C07 | C34 | 9.0° | 180.0° |
C04 | N01 | H5 | H6 | 180.0° | 180.0° |
N01 | C04 | N05 | H7 | 177.5° | 180.0° |
C04 | C07 | C08 | C34 | 179.8° | 179.2° |
C04 | C07 | C08 | C10 | 180.0° | 179.8° |
C04 | C07 | C34 | C32 | 179.7° | 180.0° |
C07 | C04 | N01 | H5 | 0.0° | 0.0° |
C07 | C04 | N01 | H6 | 180.0° | 180.0° |
C07 | C04 | N05 | H7 | 0.0° | 0.0° |
C04 | C07 | C08 | H8 | 0.0° | 0.3° |
C04 | C07 | C34 | H16 | 0.3° | 0.8° |
C07 | C08 | C10 | H8 | 180.0° | 180.0° |
C07 | C08 | C10 | C12 | 0.4° | 0.0° |
C08 | C07 | C34 | C32 | 0.5° | 0.8° |
C07 | C08 | C10 | H1 | 179.6° | 179.7° |
C08 | C07 | C34 | H16 | 179.6° | 180.0° |
C10 | C08 | C07 | C34 | 0.2° | 0.6° |
C08 | C10 | C12 | H1 | 180.0° | 179.8° |
C08 | C10 | C12 | C32 | 0.8° | 0.3° |
C08 | C10 | C12 | N13 | 180.0° | 179.8° |
C07 | C34 | C32 | H16 | 180.0° | 179.2° |
C07 | C34 | C32 | C12 | 0.9° | 0.5° |
C34 | C07 | C08 | H8 | 179.8° | 179.4° |
C07 | C34 | C32 | H15 | 179.1° | 179.5° |
C10 | C12 | C32 | C34 | 1.0° | 0.0° |
C10 | C12 | C32 | N13 | 179.1° | 179.9° |
C10 | C12 | N13 | C15 | 157.0° | 146.5° |
C12 | C10 | C08 | H8 | 179.6° | 180.0° |
C10 | C12 | N13 | H9 | 23.0° | 33.5° |
C10 | C12 | C32 | H15 | 179.0° | 180.0° |
C34 | C32 | C12 | H15 | 180.0° | 180.0° |
C34 | C32 | C12 | N13 | 179.9° | 180.0° |
C32 | C12 | N13 | C15 | 23.9° | 33.5° |
C32 | C12 | C10 | H1 | 179.2° | 180.0° |
C32 | C12 | N13 | H9 | 156.1° | 146.6° |
C12 | C32 | C34 | H16 | 179.1° | 179.7° |
C12 | N13 | C15 | H9 | 180.0° | 179.9° |
C12 | N13 | C15 | C17 | 176.3° | 174.7° |
C12 | N13 | C15 | O16 | 6.9° | 5.3° |
N13 | C12 | C10 | H1 | 0.0° | 0.0° |
N13 | C12 | C32 | H15 | 0.1° | 0.0° |
O31 | C30 | N28 | C17 | 176.0° | 180.0° |
O31 | C30 | N28 | C25 | 179.1° | 177.8° |
O31 | C30 | C17 | C15 | 18.1° | 42.2° |
O31 | C30 | C17 | C19 | 150.4° | 162.4° |
O31 | C30 | C17 | H2 | 96.3° | 77.5° |
O31 | C30 | N28 | H14 | 0.9° | 2.2° |
N13 | C15 | C17 | C30 | 81.4° | 59.5° |
N13 | C15 | C17 | O16 | 176.8° | 179.9° |
N13 | C15 | C17 | C19 | 149.1° | 180.0° |
N13 | C15 | C17 | H2 | 33.1° | 60.2° |
C30 | N28 | C25 | H14 | 180.0° | 180.0° |
N28 | C30 | C17 | C15 | 166.0° | 137.7° |
N28 | C30 | C17 | C19 | 33.7° | 17.5° |
C30 | N28 | C25 | C22 | 1.1° | 19.1° |
N28 | C30 | C17 | H2 | 79.6° | 102.5° |
C30 | N28 | C25 | H12 | 121.8° | 139.4° |
C30 | N28 | C25 | H13 | 119.7° | 101.1° |
C17 | C30 | N28 | C25 | 3.1° | 2.2° |
C30 | C17 | C15 | C19 | 129.6° | 120.5° |
C30 | C17 | C15 | H2 | 114.5° | 119.7° |
C30 | C17 | C15 | O16 | 101.8° | 120.4° |
C30 | C17 | C19 | H2 | 113.3° | 120.0° |
C30 | C17 | C19 | C22 | 60.9° | 48.9° |
C30 | C17 | C19 | H10 | 179.0° | 168.6° |
C30 | C17 | C19 | H11 | 59.1° | 70.8° |
C17 | C30 | N28 | H14 | 176.9° | 177.8° |
N28 | C25 | C22 | H12 | 120.8° | 120.3° |
N28 | C25 | C22 | H13 | 120.7° | 120.1° |
N28 | C25 | C22 | C19 | 25.9° | 50.8° |
N28 | C25 | C22 | H3 | 146.1° | 69.0° |
N28 | C25 | C22 | H4 | 94.3° | 170.6° |
N28 | C25 | H12 | H13 | 117.6° | 119.4° |
C15 | C17 | C19 | H2 | 116.0° | 119.8° |
C15 | C17 | C19 | C22 | 168.4° | 169.1° |
C17 | C15 | N13 | H9 | 3.6° | 5.4° |
C15 | C17 | C19 | H10 | 48.4° | 71.2° |
C15 | C17 | C19 | H11 | 71.5° | 49.3° |
O16 | C15 | C17 | C19 | 27.7° | 0.0° |
O16 | C15 | C17 | H2 | 143.7° | 119.9° |
O16 | C15 | N13 | H9 | 173.1° | 174.7° |
C17 | C19 | C22 | C25 | 56.3° | 67.5° |
C17 | C19 | C22 | H10 | 120.1° | 119.8° |
C17 | C19 | C22 | H11 | 120.0° | 119.7° |
C17 | C19 | C22 | H3 | 176.5° | 52.3° |
C17 | C19 | C22 | H4 | 63.9° | 172.6° |
C17 | C19 | H10 | H11 | 119.8° | 120.5° |
C25 | C22 | C19 | H3 | 120.2° | 119.8° |
C25 | C22 | C19 | H4 | 120.2° | 119.8° |
C25 | C22 | H3 | H4 | 119.4° | 120.4° |
C25 | C22 | C19 | H10 | 176.4° | 172.7° |
C25 | C22 | C19 | H11 | 63.7° | 52.1° |
C22 | C25 | H12 | H13 | 117.7° | 119.6° |
C22 | C25 | N28 | H14 | 179.0° | 160.9° |
C22 | C19 | C17 | H2 | 52.4° | 71.1° |
C19 | C22 | H3 | H4 | 119.4° | 120.4° |
C22 | C19 | H10 | H11 | 119.8° | 120.6° |
C19 | C22 | C25 | H12 | 94.8° | 171.1° |
C19 | C22 | C25 | H13 | 146.7° | 69.4° |
H1 | C10 | C08 | H8 | 0.4° | 0.2° |
H2 | C17 | C19 | H10 | 67.7° | 48.6° |
H2 | C17 | C19 | H11 | 172.4° | 169.1° |
H3 | C22 | C19 | H10 | 63.4° | 67.5° |
H3 | C22 | C19 | H11 | 56.5° | 171.9° |
H3 | C22 | C25 | H12 | 25.4° | 51.3° |
H3 | C22 | C25 | H13 | 93.1° | 170.8° |
H4 | C22 | C19 | H10 | 56.2° | 52.8° |
H4 | C22 | C19 | H11 | 176.1° | 67.7° |
H4 | C22 | C25 | H12 | 145.0° | 69.1° |
H4 | C22 | C25 | H13 | 26.5° | 50.5° |
H12 | C25 | N28 | H14 | 58.2° | 40.6° |
H13 | C25 | N28 | H14 | 60.3° | 78.9° |
H15 | C32 | C34 | H16 | 0.8° | 0.2° |