1 22 Alanine Dipeptide // CHARMM22 C5 Minimum 2 1 CT3 -2.250691 -0.851915 -0.083925 27 2 4 5 6 3 2 C -0.787687 -1.077344 -0.086013 20 1 3 7 4 3 O -0.318160 -2.185760 0.131822 74 2 5 4 HA -2.769422 -1.808779 0.142330 1 1 6 5 HA -2.583345 -0.489461 -1.079309 1 1 7 6 HA -2.521754 -0.104193 0.690918 1 1 8 7 NH1 -0.023620 -0.010277 -0.330829 63 2 8 11 9 8 CT1 1.415774 -0.071172 -0.366390 23 7 9 12 13 10 9 C 1.947065 1.331601 -0.144589 20 8 10 17 11 10 O 1.201867 2.306210 -0.226132 74 9 12 11 H -0.417141 0.893285 -0.477978 3 7 13 12 HB 1.762231 -0.687579 0.453417 4 8 14 13 CT3 1.922193 -0.623619 -1.717485 27 8 14 15 16 15 14 HA 1.564375 0.010735 -2.556340 1 13 16 15 HA 3.030116 -0.671989 -1.748218 1 13 17 16 HA 1.525138 -1.651071 -1.868600 1 13 18 17 NH1 3.252036 1.464189 0.164397 63 9 18 19 19 18 CT3 3.843862 2.759667 0.404521 61 17 20 21 22 20 19 H 3.837098 0.662772 0.232705 3 17 21 20 HA 4.925963 2.659765 0.641852 1 18 22 21 HA 3.342899 3.267982 1.260029 1 18 23 22 HA 3.740393 3.411535 -0.492999 1 18 24