Coordinates from ORCA-job PNASCblue
  C   3.27017169802816      1.22081516507446      4.68716161724950
  C   3.79730179173208      1.92424611835149      3.43923392387105
  N   2.85320657180902      2.62874439047891      2.74730897117687
  N   3.14944232646747      3.24527909291442      1.53327430925446
  C   3.31757423055005      2.44473929702984      0.40940488882027
  O   2.90416416513189      1.26006579572587      0.38973872973971
  N   3.91789341251003      3.03706763021815     -0.64917472173496
  H   2.19085749548796      1.40748761154433      4.75911303351019
  H   1.85638224699542      2.57170990454469      2.99007613366708
  H   3.70830775712080      4.09560776878068      1.60690431529313
  H   3.88257207685057      2.56153378728780     -1.54507457024736
  H   4.15384732419881      4.02537509512175     -0.64104247730996
  O   4.98639668495998      1.87616271048101      3.08040849985748
  C   0.15555511659488     -1.22670296316249      1.37646464775245
  C   -0.64997916926010      0.06949427167408      1.40020648041636
  N   0.03728534506584      1.16825643401513      0.96768879775982
  N   -0.52308067859629      2.44291039704930      1.01867830646898
  C   -0.65558952987975      3.05830324136832      2.25764339639204
  O   -0.01854144782173      2.64762993856490      3.25788371763608
  N   -1.48115153548295      4.13009223894862      2.29571145498571
  H   1.17724674626924     -0.99072488190096      1.05262110180464
  H   1.04487661585054      1.12737600295632      0.77122614823187
  H   -1.22841599472677      2.63344227494557      0.30666866269237
  H   -1.45811511206577      4.72042767619187      3.12087588409349
  H   -1.91283282851467      4.49994268757785      1.45367258344147
  O   -1.83639098572047      0.12943700577509      1.76579553119691
  O   2.00083430206044     -0.13881145529572     -1.86100763164752
  H   2.38234693816262      0.37203322059203     -1.10345842848064
  H   1.09706416435274     -0.35292049958393     -1.56460690104950
  C   0.21052729340126     -1.81981879595059      2.79859748495218
  H   0.83529504624011     -2.72207235798621      2.80366708816976
  H   0.63732666459954     -1.10460126385468      3.51285460967956
  H   -0.79457613311071     -2.09393196154799      3.14409024015471
  C   -0.46818460812224     -2.20896451872660      0.36518561523861
  H   -1.48597505663878     -2.48708778385735      0.66825454501012
  H   -0.51876134097565     -1.76998493520124     -0.64033781956966
  H   0.13724579732146     -3.12257367056040      0.30925376601457
  C   3.95365465026624      1.79889331169979      5.94208487709493
  H   5.03787076618590      1.63061610606253      5.90857554060818
  H   3.77655315206543      2.87917638379247      6.03235945278392
  H   3.55687000289501      1.31125779274242      6.84167941573653
  C   3.50350205251157     -0.29722027718828      4.54928158576161
  H   3.07301472173046     -0.82178013568618      5.41174089833570
  H   3.03350139693464     -0.69163277430295      3.63978419879468
  H   4.57684473714169     -0.52355226398177      4.50867878554143
  O   0.91868944361144      4.22634076883086      5.37366451211997
  H   0.50987187010571      3.69779937146152      4.64306540402800
  H   1.86935932570677      4.02133902698519      5.30279846470303
