Coordinates from ORCA-job PNASCred
  C   3.93233956638902      1.62560340986316      5.49331872573211
  C   4.04324805405899      1.83922166619383      3.98394586472083
  N   2.94395543254204      2.35000013504366      3.35141924948034
  N   2.94606054706124      2.55502132487060      1.97066907385943
  C   2.81193787836689      1.44072082912982      1.14325113313095
  O   2.37232578078060      0.35107310169754      1.57367740444963
  N   3.14449993901576      1.64397054719609     -0.15801711190640
  H   4.51972974395547      0.71611457595599      5.68062005813361
  H   2.01584062297698      2.37154118261343      3.78013412560001
  H   3.56560839724785      3.30317979033693      1.66056855361226
  H   2.81977447477341      0.95457884033411     -0.82859852361583
  H   3.35513189674888      2.57704861632778     -0.50116699646159
  O   5.10599332881216      1.62354163164009      3.36983728278329
  C   -0.75612137847603     -1.10345650051512      0.02778291745686
  C   -1.26088956760649      0.27908172068508      0.42978086823057
  N   -0.46616213741839      0.93147664823846      1.31950162926788
  N   -0.66246962343628      2.30518607248362      1.52424466287845
  C   -0.54440001999211      2.81213837416112      2.80766928005083
  O   0.00408619366709      2.16877959407364      3.72889057082478
  N   -1.04438783336639      4.07271969223884      2.97303174081918
  H   -0.03246205775900     -1.43413299597752      0.78487000508612
  H   0.49306609990859      0.59930158164217      1.49132119769561
  H   -1.36197887694374      2.69355770216101      0.88954527602345
  H   -0.71977888622204      4.57929480143451      3.79085917422079
  H   -1.30358978708718      4.62828858859109      2.16208430556887
  O   -2.29417626735783      0.80598780175387     -0.03959919597704
  C   -1.91395526376353     -2.11261549453451     -0.03456955241417
  H   -1.52743747987832     -3.10381580470997     -0.30188363711106
  H   -2.42546973447117     -2.19316825787997      0.93316297460833
  H   -2.65091965934503     -1.81657569222930     -0.79114935158672
  C   -0.02023953352853     -0.98979799222720     -1.32757688273174
  H   -0.69752674867973     -0.61517373392641     -2.10585512513214
  H   0.84168665713473     -0.31310760927553     -1.25925989816367
  H   0.34486949312374     -1.97782250476911     -1.63472454916835
  C   2.50766947837330      1.41179322786344      6.02977636350973
  H   1.90115304272522      2.32345267479454      5.95233088873716
  H   1.99077357527880      0.60239763188811      5.49981132770758
  H   2.55926751923641      1.14198404171705      7.09182977470874
  C   4.63396031533796      2.80447724172936      6.20835897686567
  H   4.66761240042089      2.61540590487347      7.28845924264827
  H   5.66143563788283      2.93331449649370      5.84799108402901
  H   4.08437110951262      3.73988716801826      6.03938136182777
