IVF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG2 | CB2 | sing | 1.53Å | 1.55Å | |
| CH3 | C1 | sing | 1.51Å | 1.52Å | |
| CB2 | CG1 | sing | 1.53Å | 1.53Å | |
| CB2 | CA2 | sing | 1.53Å | 1.56Å | |
| N2 | C1 | sing | 1.35Å | 1.34Å | |
| N2 | CA2 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| CA2 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | CA | sing | 1.46Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | CZ | sing | 1.38Å | 1.38Å | Aromatic |
| C | NXT | sing | 1.35Å | 1.44Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CG | CD1 | doub | 1.38Å | 1.38Å | Aromatic |
| CZ | CE1 | doub | 1.38Å | 1.38Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| CA2 | H5 | sing | 1.09Å | 1.10Å | |
| CB2 | H6 | sing | 1.09Å | 1.10Å | |
| CG1 | H7 | sing | 1.09Å | 1.10Å | |
| CG1 | H8 | sing | 1.09Å | 1.10Å | |
| CG1 | H9 | sing | 1.09Å | 1.10Å | |
| CG2 | H10 | sing | 1.09Å | 1.10Å | |
| CG2 | H11 | sing | 1.09Å | 1.10Å | |
| CG2 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| CB | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CD1 | H17 | sing | 1.08Å | 1.08Å | |
| CD2 | H18 | sing | 1.08Å | 1.08Å | |
| CE1 | H19 | sing | 1.08Å | 1.08Å | |
| CE2 | H20 | sing | 1.08Å | 1.08Å | |
| CZ | H21 | sing | 1.08Å | 1.08Å | |
| NXT | H22 | sing | 0.97Å | 1.00Å | |
| NXT | H23 | sing | 0.97Å | 1.00Å | |
| CH3 | I1 | sing | 2.16Å | 21.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG2 | CB2 | CG1 | 112.0° | 109.4° |
| CG2 | CB2 | CA2 | 111.9° | 109.5° |
| CG2 | CB2 | H6 | 107.6° | 109.5° |
| CB2 | CG2 | H10 | 109.5° | 109.5° |
| CB2 | CG2 | H11 | 109.5° | 109.4° |
| CB2 | CG2 | H12 | 109.5° | 109.5° |
| CH3 | C1 | N2 | 118.2° | 120.0° |
| CH3 | C1 | O1 | 119.3° | 120.0° |
| C1 | CH3 | H1 | 109.5° | 109.5° |
| C1 | CH3 | H2 | 109.5° | 109.5° |
| C1 | CH3 | I1 | 109.2° | 109.5° |
| CG1 | CB2 | CA2 | 109.8° | 109.4° |
| CG1 | CB2 | H6 | 107.8° | 109.5° |
| CB2 | CG1 | H7 | 109.5° | 109.5° |
| CB2 | CG1 | H8 | 109.5° | 109.5° |
| CB2 | CG1 | H9 | 109.5° | 109.5° |
| CB2 | CA2 | N2 | 110.5° | 109.5° |
| CB2 | CA2 | C2 | 107.0° | 109.4° |
| CB2 | CA2 | H5 | 107.5° | 109.5° |
| CA2 | CB2 | H6 | 107.5° | 109.5° |
| C1 | N2 | CA2 | 124.9° | 120.0° |
| N2 | C1 | O1 | 122.5° | 120.0° |
| C1 | N2 | H4 | 117.5° | 120.1° |
| N2 | CA2 | C2 | 115.2° | 109.5° |
| CA2 | N2 | H4 | 117.6° | 119.9° |
| N2 | CA2 | H5 | 108.4° | 109.5° |
| CA2 | C2 | O2 | 117.7° | 120.0° |
| CA2 | C2 | N | 118.0° | 120.0° |
| C2 | CA2 | H5 | 107.9° | 109.5° |
| O2 | C2 | N | 124.0° | 119.9° |
| C2 | N | CA | 124.7° | 120.0° |
| C2 | N | H13 | 117.6° | 120.0° |
| N | CA | C | 114.8° | 109.5° |
| N | CA | CB | 112.9° | 109.5° |
| CA | N | H13 | 117.7° | 120.0° |
| N | CA | H14 | 107.2° | 109.4° |
| O | C | CA | 117.8° | 120.0° |
| O | C | NXT | 122.7° | 120.0° |
| C | CA | CB | 107.8° | 109.5° |
| CA | C | NXT | 119.2° | 120.0° |
| C | CA | H14 | 106.9° | 109.5° |
| CA | CB | CG | 114.6° | 109.5° |
| CB | CA | H14 | 106.6° | 109.4° |
| CA | CB | H15 | 108.2° | 109.5° |
| CA | CB | H16 | 108.2° | 109.5° |
| CE2 | CD2 | CG | 120.9° | 120.0° |
| CD2 | CE2 | CZ | 119.9° | 120.0° |
| CE2 | CD2 | H18 | 119.6° | 120.0° |
| CD2 | CE2 | H20 | 120.1° | 120.0° |
| CD2 | CG | CB | 120.3° | 120.0° |
| CD2 | CG | CD1 | 118.3° | 119.9° |
| CG | CD2 | H18 | 119.5° | 119.9° |
| CE2 | CZ | CE1 | 119.9° | 120.0° |
| CZ | CE2 | H20 | 120.0° | 120.0° |
| CE2 | CZ | H21 | 120.1° | 120.0° |
| C | NXT | H22 | 120.0° | 120.0° |
| C | NXT | H23 | 120.0° | 120.0° |
| CB | CG | CD1 | 121.3° | 120.0° |
| CG | CB | H15 | 108.1° | 109.5° |
| CG | CB | H16 | 108.2° | 109.5° |
| CG | CD1 | CE1 | 120.7° | 120.0° |
| CG | CD1 | H17 | 119.7° | 120.0° |
| CZ | CE1 | CD1 | 120.1° | 120.0° |
| CZ | CE1 | H19 | 120.0° | 120.0° |
| CE1 | CZ | H21 | 120.0° | 120.0° |
| CE1 | CD1 | H17 | 119.6° | 120.0° |
| CD1 | CE1 | H19 | 119.9° | 120.0° |
| H1 | CH3 | H2 | 109.4° | 109.5° |
| H1 | CH3 | I1 | 109.6° | 109.4° |
| H2 | CH3 | I1 | 109.6° | 109.4° |
| H7 | CG1 | H8 | 109.5° | 109.4° |
| H7 | CG1 | H9 | 109.4° | 109.5° |
| H8 | CG1 | H9 | 109.4° | 109.4° |
| H10 | CG2 | H11 | 109.4° | 109.4° |
| H10 | CG2 | H12 | 109.5° | 109.5° |
| H11 | CG2 | H12 | 109.5° | 109.5° |
| H15 | CB | H16 | 109.5° | 109.4° |
| H22 | NXT | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG2 | CB2 | CG1 | CA2 | 125.0° | 119.9° |
| CG2 | CB2 | CG1 | H6 | 118.2° | 120.0° |
| CG2 | CB2 | CA2 | H6 | 118.0° | 120.0° |
| CG2 | CB2 | CA2 | N2 | 43.9° | 53.9° |
| CG2 | CB2 | CA2 | C2 | 170.0° | 66.1° |
| CG2 | CB2 | CA2 | H5 | 74.3° | 173.9° |
| CG2 | CB2 | CG1 | H7 | 180.0° | 61.5° |
| CG2 | CB2 | CG1 | H8 | 60.0° | 58.5° |
| CG2 | CB2 | CG1 | H9 | 60.0° | 178.4° |
| CB2 | CG2 | H10 | H11 | 120.0° | 120.0° |
| CB2 | CG2 | H10 | H12 | 120.0° | 120.0° |
| CB2 | CG2 | H11 | H12 | 120.0° | 120.0° |
| CH3 | C1 | N2 | O1 | 179.0° | 179.7° |
| CH3 | C1 | N2 | CA2 | 170.9° | 179.8° |
| C1 | CH3 | H1 | H2 | 120.1° | 120.1° |
| C1 | CH3 | H1 | I1 | 119.8° | 120.0° |
| C1 | CH3 | H2 | I1 | 119.8° | 120.0° |
| CH3 | C1 | N2 | H4 | 9.1° | 0.3° |
| CG1 | CB2 | CA2 | H6 | 117.0° | 120.0° |
| CG1 | CB2 | CA2 | N2 | 168.9° | 66.1° |
| CG1 | CB2 | CA2 | C2 | 64.9° | 173.9° |
| CG1 | CB2 | CA2 | H5 | 50.7° | 53.9° |
| CB2 | CG1 | H7 | H8 | 120.0° | 120.0° |
| CB2 | CG1 | H7 | H9 | 120.0° | 120.0° |
| CB2 | CG1 | H8 | H9 | 120.0° | 120.0° |
| CG1 | CB2 | CG2 | H10 | 180.0° | 60.0° |
| CG1 | CB2 | CG2 | H11 | 60.0° | 179.9° |
| CG1 | CB2 | CG2 | H12 | 60.0° | 60.0° |
| CB2 | CA2 | N2 | C1 | 141.7° | 85.0° |
| CB2 | CA2 | N2 | C2 | 121.4° | 120.0° |
| CB2 | CA2 | N2 | H5 | 117.6° | 120.0° |
| CB2 | CA2 | C2 | H5 | 115.4° | 120.0° |
| CB2 | CA2 | C2 | O2 | 56.6° | 110.1° |
| CB2 | CA2 | C2 | N | 118.1° | 70.0° |
| CB2 | CA2 | N2 | H4 | 38.3° | 95.0° |
| CA2 | CB2 | CG1 | H7 | 55.1° | 58.4° |
| CA2 | CB2 | CG1 | H8 | 65.0° | 178.4° |
| CA2 | CB2 | CG1 | H9 | 175.0° | 61.6° |
| CA2 | CB2 | CG2 | H10 | 56.2° | 60.0° |
| CA2 | CB2 | CG2 | H11 | 176.2° | 60.0° |
| CA2 | CB2 | CG2 | H12 | 63.8° | 180.0° |
| C1 | N2 | CA2 | H4 | 180.0° | 179.9° |
| C1 | N2 | CA2 | C2 | 96.9° | 155.0° |
| N2 | C1 | CH3 | H1 | 156.5° | 59.8° |
| N2 | C1 | CH3 | H2 | 36.5° | 60.3° |
| C1 | N2 | CA2 | H5 | 24.1° | 35.0° |
| N2 | C1 | CH3 | I1 | 83.5° | 179.7° |
| CA2 | N2 | C1 | O1 | 8.1° | 0.1° |
| N2 | CA2 | C2 | H5 | 121.3° | 120.0° |
| N2 | CA2 | C2 | O2 | 66.7° | 10.0° |
| N2 | CA2 | C2 | N | 118.6° | 169.9° |
| N2 | CA2 | CB2 | H6 | 74.1° | 173.9° |
| O1 | C1 | CH3 | H1 | 24.4° | 119.9° |
| O1 | C1 | CH3 | H2 | 144.5° | 120.0° |
| O1 | C1 | N2 | H4 | 171.8° | 180.0° |
| O1 | C1 | CH3 | I1 | 95.6° | 0.0° |
| CA2 | C2 | O2 | N | 174.3° | 179.9° |
| CA2 | C2 | N | CA | 176.5° | 175.3° |
| C2 | CA2 | N2 | H4 | 83.1° | 25.0° |
| C2 | CA2 | CB2 | H6 | 52.1° | 53.9° |
| CA2 | C2 | N | H13 | 3.5° | 4.8° |
| O2 | C2 | N | CA | 9.2° | 4.6° |
| O2 | C2 | CA2 | H5 | 172.0° | 130.0° |
| O2 | C2 | N | H13 | 170.8° | 175.3° |
| C2 | N | CA | H13 | 180.0° | 179.9° |
| C2 | N | CA | C | 34.2° | 84.9° |
| C2 | N | CA | CB | 158.4° | 155.0° |
| N | C2 | CA2 | H5 | 2.7° | 49.9° |
| C2 | N | CA | H14 | 84.4° | 35.1° |
| N | CA | C | O | 51.0° | 0.0° |
| N | CA | C | CB | 126.8° | 120.0° |
| N | CA | C | H14 | 118.9° | 120.0° |
| N | CA | CB | H14 | 117.5° | 119.9° |
| N | CA | C | NXT | 123.9° | 180.0° |
| N | CA | CB | CG | 64.5° | 64.9° |
| N | CA | CB | H15 | 56.2° | 55.1° |
| N | CA | CB | H16 | 174.7° | 175.0° |
| O | C | CA | NXT | 174.9° | 179.9° |
| O | C | CA | CB | 75.8° | 120.0° |
| O | C | CA | H14 | 169.9° | 120.0° |
| O | C | NXT | H22 | 0.0° | 180.0° |
| O | C | NXT | H23 | 180.0° | 0.0° |
| C | CA | CB | H14 | 114.6° | 120.0° |
| C | CA | CB | CG | 167.6° | 175.0° |
| C | CA | N | H13 | 145.8° | 95.0° |
| C | CA | CB | H15 | 71.7° | 65.0° |
| C | CA | CB | H16 | 46.8° | 54.9° |
| CA | C | NXT | H22 | 174.7° | 0.1° |
| CA | C | NXT | H23 | 5.3° | 180.0° |
| CA | CB | CG | CD2 | 136.4° | 90.3° |
| CB | CA | C | NXT | 109.3° | 59.9° |
| CA | CB | CG | H15 | 120.8° | 120.0° |
| CA | CB | CG | H16 | 120.8° | 120.0° |
| CA | CB | CG | CD1 | 47.8° | 90.0° |
| CB | CA | N | H13 | 21.6° | 25.1° |
| CA | CB | H15 | H16 | 117.7° | 119.9° |
| CE2 | CD2 | CG | H18 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | H20 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 178.6° | 180.0° |
| CE2 | CD2 | CG | CD1 | 2.6° | 0.3° |
| CD2 | CE2 | CZ | CE1 | 1.4° | 0.4° |
| CD2 | CE2 | CZ | H21 | 178.6° | 180.0° |
| CG | CD2 | CE2 | CZ | 1.0° | 0.1° |
| CD2 | CG | CB | CD1 | 175.8° | 179.7° |
| CD2 | CG | CD1 | CE1 | 4.6° | 0.3° |
| CD2 | CG | CB | H15 | 15.6° | 149.7° |
| CD2 | CG | CB | H16 | 102.8° | 29.8° |
| CD2 | CG | CD1 | H17 | 175.3° | 179.7° |
| CG | CD2 | CE2 | H20 | 179.0° | 179.9° |
| CE2 | CZ | CE1 | H21 | 180.0° | 179.6° |
| CE2 | CZ | CE1 | CD1 | 3.4° | 0.3° |
| CZ | CE2 | CD2 | H18 | 179.0° | 180.0° |
| CE2 | CZ | CE1 | H19 | 176.6° | 179.7° |
| NXT | C | CA | H14 | 5.1° | 60.0° |
| C | NXT | H22 | H23 | 180.0° | 179.9° |
| CB | CG | CD1 | CE1 | 179.5° | 179.9° |
| CG | CB | CA | H14 | 53.0° | 55.0° |
| CG | CB | H15 | H16 | 117.6° | 120.0° |
| CB | CG | CD1 | H17 | 0.5° | 0.0° |
| CB | CG | CD2 | H18 | 1.4° | 0.0° |
| CG | CD1 | CE1 | CZ | 5.1° | 0.0° |
| CG | CD1 | CE1 | H17 | 180.0° | 180.0° |
| CD1 | CG | CB | H15 | 168.6° | 30.0° |
| CD1 | CG | CB | H16 | 73.0° | 150.0° |
| CD1 | CG | CD2 | H18 | 177.3° | 179.7° |
| CG | CD1 | CE1 | H19 | 174.9° | 180.0° |
| CZ | CE1 | CD1 | H19 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | H17 | 174.9° | 180.0° |
| CE1 | CZ | CE2 | H20 | 178.6° | 179.6° |
| CD1 | CE1 | CZ | H21 | 176.6° | 180.0° |
| H1 | CH3 | H2 | I1 | 120.1° | 119.9° |
| H4 | N2 | CA2 | H5 | 155.9° | 145.0° |
| H5 | CA2 | CB2 | H6 | 167.7° | 66.1° |
| H6 | CB2 | CG1 | H7 | 61.8° | 178.4° |
| H6 | CB2 | CG1 | H8 | 178.2° | 61.6° |
| H6 | CB2 | CG1 | H9 | 58.2° | 58.4° |
| H6 | CB2 | CG2 | H10 | 61.7° | 180.0° |
| H6 | CB2 | CG2 | H11 | 58.3° | 60.0° |
| H6 | CB2 | CG2 | H12 | 178.3° | 60.0° |
| H7 | CG1 | H8 | H9 | 120.0° | 119.9° |
| H10 | CG2 | H11 | H12 | 120.0° | 120.0° |
| H13 | N | CA | H14 | 95.5° | 145.0° |
| H14 | CA | CB | H15 | 173.7° | 175.0° |
| H14 | CA | CB | H16 | 67.8° | 65.1° |
| H17 | CD1 | CE1 | H19 | 5.1° | 0.0° |
| H18 | CD2 | CE2 | H20 | 1.0° | 0.1° |
| H19 | CE1 | CZ | H21 | 3.4° | 0.1° |
| H20 | CE2 | CZ | H21 | 1.4° | 0.0° |
