1K4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CB | sing | 1.53Å | 1.51Å | |
| CAG | OAD | sing | 1.43Å | 1.43Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| OXT | C | doub | 1.21Å | 1.28Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | O | sing | 1.34Å | 1.24Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| N | CAQ | sing | 1.35Å | 1.33Å | |
| CAQ | OAB | doub | 1.21Å | 1.24Å | |
| CAQ | CAN | sing | 1.51Å | 1.50Å | |
| CAN | CAM | sing | 1.53Å | 1.52Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAL | CAK | sing | 1.53Å | 1.52Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | CAI | sing | 1.53Å | 1.53Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| CAF | CAA | sing | 1.53Å | 1.51Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| OAD | H7 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| CAJ | H18 | sing | 1.09Å | 1.10Å | |
| CAI | H19 | sing | 1.09Å | 1.10Å | |
| CAI | H20 | sing | 1.09Å | 1.10Å | |
| CAH | H21 | sing | 1.09Å | 1.10Å | |
| CAH | H22 | sing | 1.09Å | 1.10Å | |
| CAF | H23 | sing | 1.09Å | 1.10Å | |
| CAF | H24 | sing | 1.09Å | 1.10Å | |
| CAA | H25 | sing | 1.09Å | 1.10Å | |
| CAA | H26 | sing | 1.09Å | 1.10Å | |
| CAA | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CAG | OAD | 108.9° | 109.5° |
| CAG | CB | CA | 114.3° | 109.4° |
| CAG | CB | H3 | 108.3° | 109.5° |
| CAG | CB | H4 | 108.3° | 109.5° |
| CB | CAG | H5 | 109.6° | 109.5° |
| CB | CAG | H6 | 109.6° | 109.5° |
| OAD | CAG | H5 | 109.6° | 109.5° |
| OAD | CAG | H6 | 109.6° | 109.5° |
| CAG | OAD | H7 | 109.5° | 114.1° |
| CB | CA | C | 105.4° | 109.4° |
| CB | CA | N | 107.0° | 109.5° |
| CB | CA | H2 | 110.0° | 109.5° |
| CA | CB | H3 | 108.3° | 109.5° |
| CA | CB | H4 | 108.3° | 109.5° |
| OXT | C | CA | 122.5° | 120.0° |
| OXT | C | O | 119.9° | 120.1° |
| CA | C | O | 117.6° | 119.9° |
| C | CA | N | 112.9° | 109.4° |
| C | CA | H2 | 110.3° | 109.5° |
| C | O | H1 | 109.5° | 117.0° |
| CA | N | CAQ | 119.4° | 120.0° |
| N | CA | H2 | 111.0° | 109.5° |
| CA | N | H8 | 120.3° | 120.0° |
| N | CAQ | OAB | 124.3° | 120.0° |
| N | CAQ | CAN | 116.4° | 120.0° |
| CAQ | N | H8 | 120.3° | 120.0° |
| OAB | CAQ | CAN | 119.2° | 120.0° |
| CAQ | CAN | CAM | 112.9° | 109.4° |
| CAQ | CAN | H9 | 108.6° | 109.5° |
| CAQ | CAN | H10 | 108.6° | 109.4° |
| CAN | CAM | CAL | 109.7° | 109.4° |
| CAM | CAN | H9 | 108.6° | 109.5° |
| CAM | CAN | H10 | 108.6° | 109.5° |
| CAN | CAM | H11 | 109.4° | 109.5° |
| CAN | CAM | H12 | 109.4° | 109.5° |
| CAM | CAL | CAK | 112.1° | 109.4° |
| CAL | CAM | H11 | 109.4° | 109.5° |
| CAL | CAM | H12 | 109.4° | 109.4° |
| CAM | CAL | H13 | 108.8° | 109.5° |
| CAM | CAL | H14 | 108.8° | 109.5° |
| CAL | CAK | CAJ | 112.6° | 109.4° |
| CAK | CAL | H13 | 108.8° | 109.5° |
| CAK | CAL | H14 | 108.8° | 109.4° |
| CAL | CAK | H15 | 108.7° | 109.4° |
| CAL | CAK | H16 | 108.7° | 109.5° |
| CAK | CAJ | CAI | 108.9° | 109.5° |
| CAJ | CAK | H15 | 108.7° | 109.4° |
| CAJ | CAK | H16 | 108.7° | 109.5° |
| CAK | CAJ | H17 | 109.6° | 109.4° |
| CAK | CAJ | H18 | 109.6° | 109.5° |
| CAJ | CAI | CAH | 111.4° | 109.5° |
| CAI | CAJ | H17 | 109.6° | 109.4° |
| CAI | CAJ | H18 | 109.6° | 109.5° |
| CAJ | CAI | H19 | 109.0° | 109.4° |
| CAJ | CAI | H20 | 109.0° | 109.5° |
| CAI | CAH | CAF | 113.9° | 109.5° |
| CAH | CAI | H19 | 109.0° | 109.5° |
| CAH | CAI | H20 | 109.0° | 109.5° |
| CAI | CAH | H21 | 108.4° | 109.4° |
| CAI | CAH | H22 | 108.4° | 109.5° |
| CAH | CAF | CAA | 114.0° | 109.5° |
| CAF | CAH | H21 | 108.3° | 109.5° |
| CAF | CAH | H22 | 108.3° | 109.5° |
| CAH | CAF | H23 | 108.3° | 109.5° |
| CAH | CAF | H24 | 108.3° | 109.4° |
| CAA | CAF | H23 | 108.3° | 109.5° |
| CAA | CAF | H24 | 108.3° | 109.5° |
| CAF | CAA | H25 | 109.5° | 109.5° |
| CAF | CAA | H26 | 109.5° | 109.5° |
| CAF | CAA | H27 | 109.4° | 109.5° |
| H3 | CB | H4 | 109.4° | 109.5° |
| H5 | CAG | H6 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.5° |
| H11 | CAM | H12 | 109.4° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.5° |
| H15 | CAK | H16 | 109.5° | 109.5° |
| H17 | CAJ | H18 | 109.5° | 109.5° |
| H19 | CAI | H20 | 109.5° | 109.5° |
| H21 | CAH | H22 | 109.4° | 109.5° |
| H23 | CAF | H24 | 109.5° | 109.5° |
| H25 | CAA | H26 | 109.4° | 109.5° |
| H25 | CAA | H27 | 109.5° | 109.4° |
| H26 | CAA | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CAG | OAD | H5 | 119.9° | 120.0° |
| CB | CAG | OAD | H6 | 119.9° | 120.0° |
| CAG | CB | CA | H3 | 120.7° | 120.0° |
| CAG | CB | CA | H4 | 120.7° | 120.0° |
| CAG | CB | CA | C | 163.9° | 175.0° |
| CAG | CB | CA | N | 75.7° | 65.1° |
| CAG | CB | CA | H2 | 45.0° | 55.0° |
| CAG | CB | H3 | H4 | 117.8° | 120.0° |
| CB | CAG | H5 | H6 | 120.3° | 120.0° |
| CB | CAG | OAD | H7 | 180.0° | 180.0° |
| OAD | CAG | CB | CA | 54.0° | 180.0° |
| OAD | CAG | CB | H3 | 66.8° | 60.0° |
| OAD | CAG | CB | H4 | 174.7° | 60.0° |
| OAD | CAG | H5 | H6 | 120.3° | 120.0° |
| CB | CA | C | OXT | 50.9° | 120.0° |
| CB | CA | C | N | 116.4° | 120.0° |
| CB | CA | C | H2 | 118.7° | 120.1° |
| CB | CA | C | O | 129.2° | 60.0° |
| CB | CA | N | H2 | 120.0° | 120.1° |
| CB | CA | N | CAQ | 161.4° | 155.0° |
| CA | CB | H3 | H4 | 117.8° | 120.0° |
| CA | CB | CAG | H5 | 66.0° | 60.0° |
| CA | CB | CAG | H6 | 173.9° | 60.0° |
| CB | CA | N | H8 | 18.6° | 24.9° |
| OXT | C | CA | O | 179.9° | 180.0° |
| OXT | C | CA | N | 167.3° | 0.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 67.8° | 120.0° |
| C | CA | N | H2 | 124.4° | 120.0° |
| C | CA | N | CAQ | 83.1° | 85.0° |
| CA | C | O | H1 | 179.9° | 180.0° |
| C | CA | CB | H3 | 43.1° | 65.0° |
| C | CA | CB | H4 | 75.4° | 55.0° |
| C | CA | N | H8 | 97.0° | 95.0° |
| O | C | CA | N | 12.8° | 180.0° |
| O | C | CA | H2 | 112.0° | 60.0° |
| CA | N | CAQ | H8 | 180.0° | 180.0° |
| CA | N | CAQ | OAB | 3.4° | 0.1° |
| CA | N | CAQ | CAN | 176.9° | 180.0° |
| N | CA | CB | H3 | 163.6° | 54.9° |
| N | CA | CB | H4 | 45.0° | 175.0° |
| N | CAQ | OAB | CAN | 179.8° | 179.9° |
| N | CAQ | CAN | CAM | 147.6° | 180.0° |
| CAQ | N | CA | H2 | 41.4° | 34.9° |
| N | CAQ | CAN | H9 | 91.9° | 60.0° |
| N | CAQ | CAN | H10 | 27.1° | 60.1° |
| OAB | CAQ | CAN | CAM | 32.2° | 0.1° |
| OAB | CAQ | N | H8 | 176.6° | 180.0° |
| OAB | CAQ | CAN | H9 | 88.3° | 119.9° |
| OAB | CAQ | CAN | H10 | 152.7° | 120.0° |
| CAQ | CAN | CAM | H9 | 120.5° | 120.0° |
| CAQ | CAN | CAM | H10 | 120.5° | 119.9° |
| CAQ | CAN | CAM | CAL | 65.5° | 180.0° |
| CAN | CAQ | N | H8 | 3.2° | 0.0° |
| CAQ | CAN | H9 | H10 | 118.4° | 120.0° |
| CAQ | CAN | CAM | H11 | 54.5° | 60.0° |
| CAQ | CAN | CAM | H12 | 174.4° | 60.1° |
| CAN | CAM | CAL | H11 | 120.0° | 120.0° |
| CAN | CAM | CAL | H12 | 120.0° | 119.9° |
| CAN | CAM | CAL | CAK | 171.9° | 180.0° |
| CAM | CAN | H9 | H10 | 118.4° | 120.0° |
| CAN | CAM | H11 | H12 | 119.9° | 120.0° |
| CAN | CAM | CAL | H13 | 51.5° | 60.0° |
| CAN | CAM | CAL | H14 | 67.7° | 60.1° |
| CAM | CAL | CAK | H13 | 120.4° | 120.0° |
| CAM | CAL | CAK | H14 | 120.4° | 120.0° |
| CAM | CAL | CAK | CAJ | 113.8° | 179.9° |
| CAL | CAM | CAN | H9 | 174.0° | 60.0° |
| CAL | CAM | CAN | H10 | 54.9° | 60.1° |
| CAL | CAM | H11 | H12 | 119.9° | 120.0° |
| CAM | CAL | H13 | H14 | 118.8° | 120.1° |
| CAM | CAL | CAK | H15 | 6.7° | 60.0° |
| CAM | CAL | CAK | H16 | 125.7° | 60.0° |
| CAL | CAK | CAJ | H15 | 120.5° | 119.9° |
| CAL | CAK | CAJ | H16 | 120.4° | 120.0° |
| CAL | CAK | CAJ | CAI | 169.8° | 180.0° |
| CAK | CAL | CAM | H11 | 68.1° | 60.0° |
| CAK | CAL | CAM | H12 | 51.9° | 60.0° |
| CAK | CAL | H13 | H14 | 118.8° | 120.0° |
| CAL | CAK | H15 | H16 | 118.6° | 120.0° |
| CAL | CAK | CAJ | H17 | 49.9° | 60.1° |
| CAL | CAK | CAJ | H18 | 70.3° | 59.9° |
| CAK | CAJ | CAI | H17 | 119.9° | 119.9° |
| CAK | CAJ | CAI | H18 | 119.9° | 120.1° |
| CAK | CAJ | CAI | CAH | 132.8° | 180.0° |
| CAJ | CAK | CAL | H13 | 125.8° | 60.0° |
| CAJ | CAK | CAL | H14 | 6.6° | 60.0° |
| CAJ | CAK | H15 | H16 | 118.6° | 120.1° |
| CAK | CAJ | H17 | H18 | 120.3° | 120.0° |
| CAK | CAJ | CAI | H19 | 12.5° | 60.1° |
| CAK | CAJ | CAI | H20 | 106.9° | 59.9° |
| CAJ | CAI | CAH | H19 | 120.3° | 120.0° |
| CAJ | CAI | CAH | H20 | 120.3° | 120.1° |
| CAJ | CAI | CAH | CAF | 158.2° | 180.0° |
| CAI | CAJ | CAK | H15 | 69.7° | 60.1° |
| CAI | CAJ | CAK | H16 | 49.3° | 60.0° |
| CAI | CAJ | H17 | H18 | 120.2° | 120.0° |
| CAJ | CAI | H19 | H20 | 119.1° | 120.0° |
| CAJ | CAI | CAH | H21 | 37.5° | 60.0° |
| CAJ | CAI | CAH | H22 | 81.1° | 59.9° |
| CAI | CAH | CAF | H21 | 120.7° | 120.0° |
| CAI | CAH | CAF | H22 | 120.7° | 120.0° |
| CAI | CAH | CAF | CAA | 44.8° | 180.0° |
| CAH | CAI | CAJ | H17 | 107.3° | 60.0° |
| CAH | CAI | CAJ | H18 | 12.9° | 60.0° |
| CAH | CAI | H19 | H20 | 119.1° | 120.0° |
| CAI | CAH | H21 | H22 | 118.0° | 119.9° |
| CAI | CAH | CAF | H23 | 75.8° | 60.0° |
| CAI | CAH | CAF | H24 | 165.5° | 60.0° |
| CAH | CAF | CAA | H23 | 120.7° | 120.0° |
| CAH | CAF | CAA | H24 | 120.7° | 120.0° |
| CAF | CAH | CAI | H19 | 81.5° | 60.0° |
| CAF | CAH | CAI | H20 | 37.9° | 60.0° |
| CAF | CAH | H21 | H22 | 118.0° | 120.0° |
| CAH | CAF | H23 | H24 | 117.9° | 120.0° |
| CAH | CAF | CAA | H25 | 180.0° | 60.0° |
| CAH | CAF | CAA | H26 | 60.0° | 60.0° |
| CAH | CAF | CAA | H27 | 60.0° | 180.0° |
| CAA | CAF | CAH | H21 | 165.5° | 60.0° |
| CAA | CAF | CAH | H22 | 75.9° | 60.0° |
| CAA | CAF | H23 | H24 | 117.9° | 120.0° |
| CAF | CAA | H25 | H26 | 120.0° | 120.0° |
| CAF | CAA | H25 | H27 | 120.0° | 120.0° |
| CAF | CAA | H26 | H27 | 120.0° | 120.0° |
| H2 | CA | CB | H3 | 75.8° | 175.0° |
| H2 | CA | CB | H4 | 165.7° | 65.0° |
| H2 | CA | N | H8 | 138.6° | 145.0° |
| H3 | CB | CAG | H5 | 173.3° | 180.0° |
| H3 | CB | CAG | H6 | 53.1° | 60.0° |
| H4 | CB | CAG | H5 | 54.8° | 60.0° |
| H4 | CB | CAG | H6 | 65.4° | 180.0° |
| H5 | CAG | OAD | H7 | 60.1° | 60.0° |
| H6 | CAG | OAD | H7 | 60.1° | 60.0° |
| H9 | CAN | CAM | H11 | 66.0° | 180.0° |
| H9 | CAN | CAM | H12 | 53.9° | 59.9° |
| H10 | CAN | CAM | H11 | 175.0° | 59.9° |
| H10 | CAN | CAM | H12 | 65.1° | 180.0° |
| H11 | CAM | CAL | H13 | 171.5° | 180.0° |
| H11 | CAM | CAL | H14 | 52.3° | 59.9° |
| H12 | CAM | CAL | H13 | 68.5° | 59.9° |
| H12 | CAM | CAL | H14 | 172.3° | 180.0° |
| H13 | CAL | CAK | H15 | 113.7° | 180.0° |
| H13 | CAL | CAK | H16 | 5.3° | 60.0° |
| H14 | CAL | CAK | H15 | 127.1° | 59.9° |
| H14 | CAL | CAK | H16 | 113.9° | 180.0° |
| H15 | CAK | CAJ | H17 | 170.4° | 180.0° |
| H15 | CAK | CAJ | H18 | 50.2° | 60.0° |
| H16 | CAK | CAJ | H17 | 70.6° | 60.0° |
| H16 | CAK | CAJ | H18 | 169.2° | 180.0° |
| H17 | CAJ | CAI | H19 | 132.4° | 180.0° |
| H17 | CAJ | CAI | H20 | 13.0° | 60.0° |
| H18 | CAJ | CAI | H19 | 107.4° | 60.0° |
| H18 | CAJ | CAI | H20 | 133.2° | 180.0° |
| H19 | CAI | CAH | H21 | 157.8° | 180.0° |
| H19 | CAI | CAH | H22 | 39.1° | 60.0° |
| H20 | CAI | CAH | H21 | 82.8° | 60.1° |
| H20 | CAI | CAH | H22 | 158.6° | 180.0° |
| H21 | CAH | CAF | H23 | 44.8° | 180.0° |
| H21 | CAH | CAF | H24 | 73.8° | 60.0° |
| H22 | CAH | CAF | H23 | 163.5° | 60.0° |
| H22 | CAH | CAF | H24 | 44.8° | 180.0° |
| H23 | CAF | CAA | H25 | 59.4° | 180.0° |
| H23 | CAF | CAA | H26 | 179.3° | 60.0° |
| H23 | CAF | CAA | H27 | 60.7° | 60.0° |
| H24 | CAF | CAA | H25 | 59.3° | 60.0° |
| H24 | CAF | CAA | H26 | 60.7° | 180.0° |
| H24 | CAF | CAA | H27 | 179.4° | 60.0° |
| H25 | CAA | H26 | H27 | 120.0° | 120.0° |
