J3B
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 | 1.48Å | |
| C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| O31 | C30 | doub | 1.21Å | 1.23Å | |
| C12 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.42Å | |
| N13 | C15 | sing | 1.35Å | 1.36Å | |
| 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 | 1.52Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | 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 | 118.5° | 120.0° |
| N05 | C04 | C07 | 123.6° | 120.0° |
| C04 | N05 | H4 | 112.0° | 120.1° |
| N01 | C04 | C07 | 117.9° | 120.0° |
| C04 | N01 | H2 | 120.0° | 120.0° |
| C04 | N01 | H3 | 120.0° | 120.0° |
| C04 | C07 | C08 | 120.6° | 120.0° |
| C04 | C07 | C34 | 120.7° | 120.1° |
| C07 | C08 | C10 | 120.9° | 120.0° |
| C08 | C07 | C34 | 118.7° | 119.9° |
| C07 | C08 | H5 | 119.6° | 120.0° |
| C08 | C10 | C12 | 120.4° | 120.0° |
| C08 | C10 | H1 | 119.8° | 120.0° |
| C10 | C08 | H5 | 119.5° | 120.0° |
| C07 | C34 | C32 | 120.7° | 119.9° |
| C07 | C34 | H16 | 119.7° | 120.0° |
| C10 | C12 | C32 | 118.9° | 120.1° |
| C10 | C12 | N13 | 115.8° | 119.9° |
| C12 | C10 | H1 | 119.8° | 120.0° |
| C34 | C32 | C12 | 120.3° | 120.1° |
| C34 | C32 | H15 | 119.8° | 119.9° |
| C32 | C34 | H16 | 119.6° | 120.1° |
| O31 | C30 | N28 | 121.9° | 118.2° |
| O31 | C30 | C17 | 123.5° | 118.2° |
| C32 | C12 | N13 | 124.9° | 119.9° |
| C12 | C32 | H15 | 119.9° | 120.0° |
| C12 | N13 | C15 | 127.9° | 120.0° |
| C12 | N13 | H6 | 116.1° | 120.0° |
| N13 | C15 | C17 | 115.9° | 120.0° |
| N13 | C15 | O16 | 124.0° | 120.0° |
| C15 | N13 | H6 | 116.1° | 120.0° |
| N28 | C30 | C17 | 114.5° | 123.5° |
| C30 | N28 | C25 | 128.7° | 124.1° |
| C30 | N28 | H14 | 115.6° | 117.9° |
| C30 | C17 | C15 | 116.5° | 109.4° |
| C30 | C17 | C19 | 117.1° | 109.9° |
| C30 | C17 | H7 | 100.5° | 109.3° |
| N28 | C25 | C22 | 114.1° | 110.5° |
| N28 | C25 | H12 | 108.3° | 109.3° |
| N28 | C25 | H13 | 108.3° | 109.2° |
| C25 | N28 | H14 | 115.6° | 117.9° |
| C17 | C15 | O16 | 120.1° | 120.0° |
| C15 | C17 | C19 | 116.9° | 109.4° |
| C15 | C17 | H7 | 100.3° | 109.4° |
| C17 | C19 | C22 | 109.8° | 108.4° |
| C19 | C17 | H7 | 100.3° | 109.4° |
| C17 | C19 | H8 | 109.4° | 109.7° |
| C17 | C19 | H9 | 109.4° | 109.7° |
| C25 | C22 | C19 | 110.7° | 108.7° |
| C25 | C22 | H10 | 109.2° | 109.6° |
| C25 | C22 | H11 | 109.2° | 109.7° |
| C22 | C25 | H12 | 108.3° | 109.3° |
| C22 | C25 | H13 | 108.3° | 109.3° |
| C22 | C19 | H8 | 109.4° | 109.6° |
| C22 | C19 | H9 | 109.4° | 109.7° |
| C19 | C22 | H10 | 109.2° | 109.6° |
| C19 | C22 | H11 | 109.1° | 109.6° |
| H2 | N01 | H3 | 120.0° | 120.1° |
| H8 | C19 | H9 | 109.5° | 109.7° |
| H10 | C22 | H11 | 109.5° | 109.6° |
| H12 | C25 | H13 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | N01 | C07 | 177.4° | 179.9° |
| N05 | C04 | C07 | C08 | 6.8° | 179.3° |
| N05 | C04 | C07 | C34 | 174.3° | 0.0° |
| N05 | C04 | N01 | H2 | 177.5° | 180.0° |
| N05 | C04 | N01 | H3 | 2.6° | 0.1° |
| N01 | C04 | C07 | C08 | 170.5° | 0.7° |
| N01 | C04 | C07 | C34 | 8.4° | 180.0° |
| C04 | N01 | H2 | H3 | 180.0° | 180.0° |
| N01 | C04 | N05 | H4 | 177.3° | 180.0° |
| C04 | C07 | C08 | C34 | 178.9° | 179.3° |
| C04 | C07 | C08 | C10 | 179.3° | 179.8° |
| C04 | C07 | C34 | C32 | 179.4° | 180.0° |
| C07 | C04 | N01 | H2 | 0.0° | 0.0° |
| C07 | C04 | N01 | H3 | 180.0° | 180.0° |
| C07 | C04 | N05 | H4 | 0.0° | 0.0° |
| C04 | C07 | C08 | H5 | 0.7° | 0.2° |
| C04 | C07 | C34 | H16 | 0.6° | 0.7° |
| C07 | C08 | C10 | H5 | 180.0° | 180.0° |
| C07 | C08 | C10 | C12 | 1.0° | 0.0° |
| C08 | C07 | C34 | C32 | 0.6° | 0.7° |
| C07 | C08 | C10 | H1 | 179.0° | 179.7° |
| C08 | C07 | C34 | H16 | 179.5° | 180.0° |
| C10 | C08 | C07 | C34 | 0.4° | 0.5° |
| C08 | C10 | C12 | H1 | 180.0° | 179.7° |
| C08 | C10 | C12 | C32 | 2.4° | 0.3° |
| C08 | C10 | C12 | N13 | 175.9° | 179.7° |
| C07 | C34 | C32 | H16 | 180.0° | 179.2° |
| C07 | C34 | C32 | C12 | 0.8° | 0.5° |
| C34 | C07 | C08 | H5 | 179.5° | 179.5° |
| C07 | C34 | C32 | H15 | 179.2° | 179.5° |
| C10 | C12 | C32 | C34 | 2.2° | 0.0° |
| C10 | C12 | C32 | N13 | 172.9° | 179.9° |
| C10 | C12 | N13 | C15 | 162.0° | 33.5° |
| C12 | C10 | C08 | H5 | 179.0° | 180.0° |
| C10 | C12 | N13 | H6 | 18.0° | 146.5° |
| C10 | C12 | C32 | H15 | 177.8° | 180.0° |
| C34 | C32 | C12 | H15 | 180.0° | 179.9° |
| C34 | C32 | C12 | N13 | 175.1° | 180.0° |
| O31 | C30 | N28 | C17 | 175.4° | 180.0° |
| O31 | C30 | N28 | C25 | 178.6° | 177.8° |
| O31 | C30 | C17 | C15 | 16.4° | 42.3° |
| O31 | C30 | C17 | C19 | 161.8° | 162.4° |
| O31 | C30 | C17 | H7 | 90.8° | 77.5° |
| O31 | C30 | N28 | H14 | 1.3° | 2.2° |
| C32 | C12 | N13 | C15 | 11.0° | 146.5° |
| C32 | C12 | C10 | H1 | 177.6° | 179.9° |
| C32 | C12 | N13 | H6 | 168.9° | 33.6° |
| C12 | C32 | C34 | H16 | 179.2° | 179.8° |
| C12 | N13 | C15 | H6 | 180.0° | 179.9° |
| C12 | N13 | C15 | C17 | 174.3° | 174.7° |
| C12 | N13 | C15 | O16 | 4.9° | 5.3° |
| N13 | C12 | C10 | H1 | 4.1° | 0.0° |
| N13 | C12 | C32 | H15 | 4.9° | 0.1° |
| N13 | C15 | C17 | C30 | 45.6° | 59.6° |
| N13 | C15 | C17 | O16 | 179.2° | 180.0° |
| N13 | C15 | C17 | C19 | 99.9° | 180.0° |
| N13 | C15 | C17 | H7 | 152.9° | 60.2° |
| C30 | N28 | C25 | H14 | 180.0° | 180.0° |
| N28 | C30 | C17 | C15 | 168.3° | 137.7° |
| N28 | C30 | C17 | C19 | 22.9° | 17.5° |
| C30 | N28 | C25 | C22 | 15.3° | 19.1° |
| N28 | C30 | C17 | H7 | 84.5° | 102.5° |
| C30 | N28 | C25 | H12 | 136.0° | 101.2° |
| C30 | N28 | C25 | H13 | 105.4° | 139.2° |
| C17 | C30 | N28 | C25 | 6.0° | 2.2° |
| C30 | C17 | C15 | C19 | 145.5° | 120.5° |
| C30 | C17 | C15 | H7 | 107.3° | 119.8° |
| C30 | C17 | C15 | O16 | 133.6° | 120.4° |
| C30 | C17 | C19 | H7 | 107.5° | 120.0° |
| C30 | C17 | C19 | C22 | 48.4° | 48.8° |
| C30 | C17 | C19 | H8 | 71.7° | 70.8° |
| C30 | C17 | C19 | H9 | 168.4° | 168.6° |
| C17 | C30 | N28 | H14 | 174.1° | 177.8° |
| N28 | C25 | C22 | H12 | 120.7° | 120.3° |
| N28 | C25 | C22 | H13 | 120.7° | 120.2° |
| N28 | C25 | C22 | C19 | 39.8° | 50.7° |
| N28 | C25 | C22 | H10 | 80.4° | 170.5° |
| N28 | C25 | C22 | H11 | 159.9° | 69.1° |
| N28 | C25 | H12 | H13 | 117.9° | 119.5° |
| C15 | C17 | C19 | H7 | 107.3° | 119.8° |
| C15 | C17 | C19 | C22 | 166.4° | 169.0° |
| C17 | C15 | N13 | H6 | 5.7° | 5.3° |
| C15 | C17 | C19 | H8 | 73.6° | 49.4° |
| C15 | C17 | C19 | H9 | 46.3° | 71.2° |
| O16 | C15 | C17 | C19 | 80.9° | 0.0° |
| O16 | C15 | N13 | H6 | 175.1° | 174.7° |
| O16 | C15 | C17 | H7 | 26.3° | 119.8° |
| C17 | C19 | C22 | C25 | 55.4° | 67.5° |
| C17 | C19 | C22 | H8 | 120.1° | 119.7° |
| C17 | C19 | C22 | H9 | 120.0° | 119.8° |
| C17 | C19 | H8 | H9 | 119.8° | 120.6° |
| C17 | C19 | C22 | H10 | 64.8° | 172.7° |
| C17 | C19 | C22 | H11 | 175.6° | 52.5° |
| C25 | C22 | C19 | H10 | 120.2° | 119.8° |
| C25 | C22 | C19 | H11 | 120.2° | 120.0° |
| C25 | C22 | C19 | H8 | 64.6° | 52.2° |
| C25 | C22 | C19 | H9 | 175.5° | 172.7° |
| C25 | C22 | H10 | H11 | 119.4° | 120.5° |
| C22 | C25 | H12 | H13 | 117.9° | 119.5° |
| C22 | C25 | N28 | H14 | 164.7° | 160.9° |
| C22 | C19 | C17 | H7 | 59.1° | 71.2° |
| C22 | C19 | H8 | H9 | 119.8° | 120.5° |
| C19 | C22 | H10 | H11 | 119.4° | 120.3° |
| C19 | C22 | C25 | H12 | 160.5° | 69.5° |
| C19 | C22 | C25 | H13 | 80.9° | 170.9° |
| H1 | C10 | C08 | H5 | 1.0° | 0.3° |
| H7 | C17 | C19 | H8 | 179.2° | 169.1° |
| H7 | C17 | C19 | H9 | 60.9° | 48.6° |
| H8 | C19 | C22 | H10 | 175.2° | 67.6° |
| H8 | C19 | C22 | H11 | 55.6° | 172.1° |
| H9 | C19 | C22 | H10 | 55.3° | 53.0° |
| H9 | C19 | C22 | H11 | 64.3° | 67.3° |
| H10 | C22 | C25 | H12 | 40.2° | 50.2° |
| H10 | C22 | C25 | H13 | 158.8° | 69.4° |
| H11 | C22 | C25 | H12 | 79.4° | 170.6° |
| H11 | C22 | C25 | H13 | 39.2° | 51.0° |
| H12 | C25 | N28 | H14 | 44.0° | 78.8° |
| H13 | C25 | N28 | H14 | 74.6° | 40.7° |
| H15 | C32 | C34 | H16 | 0.8° | 0.3° |
