# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 11:09:15 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(CN1CCC(=CC1)c2c[nH]c3ncccc23)Cc4ccccc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZNC  ZNC  "3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine"
  ligand  47  24  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZNC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZNC  N    N  NT    0  -0.427   -1.9925   -8.8661  18.8492
 ZNC  C    C  CH2   0  -0.435   -4.4053   -8.6936  18.2656
 ZNC  C1   C  CH2   0  -0.256   -2.9776   -8.2503  17.9792
 ZNC  C10  C  CR16  0  -0.090    4.7080  -12.2235  21.2870
 ZNC  C11  C  CR16  0  -0.338    4.1330  -12.0356  20.0269
 ZNC  C12  C  CR16  0  -0.264    2.9610  -11.3088  19.9029
 ZNC  C13  C  CR56  0  -0.025    2.3956  -10.7799  21.0619
 ZNC  C14  C  CH2   0  -0.504   -5.3985   -8.0563  17.2923
 ZNC  C15  C  CR6   0   0.137   -6.8146   -8.4623  17.5899
 ZNC  C16  C  CR16  0  -0.307   -7.5336   -7.8293  18.6030
 ZNC  C17  C  CR16  0  -0.237   -8.8250   -8.2281  18.9180
 ZNC  C18  C  CR16  0  -0.274   -9.4224   -9.2720  18.2224
 ZNC  C19  C  CR16  0  -0.237   -8.7183   -9.9088  17.2092
 ZNC  C2   C  CH2   0  -0.295   -2.0156   -8.3420  20.2009
 ZNC  C20  C  CR16  0  -0.316   -7.4253   -9.5059  16.8988
 ZNC  C3   C  CH2   0  -0.508   -1.1630   -9.2025  21.1173
 ZNC  C4   C  C     0   0.069    0.1904   -9.4783  20.5203
 ZNC  C5   C  C1    0  -0.373    0.4007   -9.2220  19.2249
 ZNC  C6   C  CH2   0  -0.287   -0.6622   -8.7414  18.2910
 ZNC  C7   C  CR5   0  -0.012    1.2232  -10.0168  21.4021
 ZNC  C8   C  CR15  0  -0.055    1.2491   -9.8995  22.7703
 ZNC  C9   C  CR56  0   0.471    3.0712  -11.0650  22.2725
 ZNC  N1   N  NR15  0  -0.668    2.3506  -10.5150  23.2864
 ZNC  N2   N  N     0  -0.422    4.1907  -11.7547  22.4132
 ZNC  H2   H  HCH2  0   0.231   -4.6978   -8.4318  19.2857
 ZNC  H3   H  HCH2  0   0.226   -4.4655   -9.7829  18.1926
 ZNC  H4   H  HCH2  0   0.228   -2.7341   -8.5314  16.9501
 ZNC  H5   H  HCH2  0   0.189   -2.9168   -7.1482  18.0173
 ZNC  H6   H  HCR6  0   0.254    5.6288  -12.7885  21.3789
 ZNC  H7   H  HCR6  0   0.261    4.6103  -12.4644  19.1566
 ZNC  H8   H  HCR6  0   0.256    2.5061  -11.1731  18.9309
 ZNC  H9   H  HCH2  0   0.239   -5.1382   -8.3397  16.2691
 ZNC  H10  H  HCH2  0   0.238   -5.3077   -6.9676  17.3487
 ZNC  H11  H  HCR6  0   0.243   -7.0778   -7.0112  19.1498
 ZNC  H12  H  HCR6  0   0.249   -9.3678   -7.7218  19.7062
 ZNC  H13  H  HCR6  0   0.250  -10.4303   -9.5833  18.4653
 ZNC  H14  H  HCR6  0   0.250   -9.1759  -10.7201  16.6572
 ZNC  H15  H  HCH2  0   0.194   -1.6580   -7.2977  20.2332
 ZNC  H16  H  HCH2  0   0.241   -3.0400   -8.3321  20.5734
 ZNC  H17  H  HCR6  0   0.243   -6.8829  -10.0075  16.1055
 ZNC  H18  H  HCH2  0   0.238   -1.0595   -8.6889  22.0768
 ZNC  H19  H  HCH2  0   0.243   -1.6709  -10.1478  21.3327
 ZNC  H20  H  H     0   0.237    1.3847   -9.3446  18.7889
 ZNC  H21  H  HCH2  0   0.241   -0.6130   -9.3217  17.3635
 ZNC  H22  H  HCH2  0   0.199   -0.4340   -7.6981  17.9995
 ZNC  H23  H  HCR5  0   0.291    0.5544   -9.4037  23.4291
 ZNC  H24  H  HNR5  0   0.410    2.5899  -10.5602  24.2638

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZNC  C20  C19  aromatic  1.389  0.020  1.389
 ZNC  C20  C15  aromatic  1.393  0.020  1.393
 ZNC  C19  C18  aromatic  1.388  0.020  1.388
 ZNC  C14  C15  single    1.503  0.020  1.503
 ZNC  C14  C    single    1.530  0.020  1.530
 ZNC  C15  C16  aromatic  1.394  0.020  1.394
 ZNC  C1   C    single    1.522  0.020  1.522
 ZNC  C1   N    single    1.451  0.020  1.451
 ZNC  C6   N    single    1.448  0.020  1.448
 ZNC  C6   C5   single    1.494  0.020  1.494
 ZNC  C18  C17  aromatic  1.389  0.020  1.389
 ZNC  N    C2   single    1.450  0.020  1.450
 ZNC  C16  C17  aromatic  1.388  0.020  1.388
 ZNC  C5   C4   double    1.337  0.020  1.337
 ZNC  C2   C3   single    1.519  0.020  1.519
 ZNC  C12  C11  aromatic  1.385  0.020  1.385
 ZNC  C12  C13  aromatic  1.394  0.020  1.394
 ZNC  C11  C10  aromatic  1.398  0.020  1.398
 ZNC  C4   C3   single    1.505  0.020  1.505
 ZNC  C4   C7   single    1.461  0.020  1.461
 ZNC  C13  C7   aromatic  1.440  0.020  1.440
 ZNC  C13  C9   aromatic  1.415  0.020  1.415
 ZNC  C7   C8   aromatic  1.373  0.020  1.373
 ZNC  C10  N2   aromatic  1.325  0.020  1.325
 ZNC  C9   N2   aromatic  1.322  0.020  1.322
 ZNC  C9   N1   aromatic  1.360  0.020  1.360
 ZNC  C8   N1   aromatic  1.363  0.020  1.363
 ZNC  C    H2   single    0.970  0.020  1.090
 ZNC  C    H3   single    0.970  0.020  1.090
 ZNC  C1   H4   single    0.970  0.020  1.090
 ZNC  C1   H5   single    0.970  0.020  1.090
 ZNC  C10  H6   single    0.930  0.020  1.080
 ZNC  C11  H7   single    0.930  0.020  1.080
 ZNC  C12  H8   single    0.930  0.020  1.080
 ZNC  C14  H9   single    0.970  0.020  1.090
 ZNC  C14  H10  single    0.970  0.020  1.090
 ZNC  C16  H11  single    0.930  0.020  1.080
 ZNC  C17  H12  single    0.930  0.020  1.080
 ZNC  C18  H13  single    0.930  0.020  1.080
 ZNC  C19  H14  single    0.930  0.020  1.080
 ZNC  C2   H15  single    0.970  0.020  1.090
 ZNC  C2   H16  single    0.970  0.020  1.090
 ZNC  C20  H17  single    0.930  0.020  1.080
 ZNC  C3   H18  single    0.970  0.020  1.090
 ZNC  C3   H19  single    0.970  0.020  1.090
 ZNC  C5   H20  single    0.930  0.020  1.080
 ZNC  C6   H21  single    0.970  0.020  1.090
 ZNC  C6   H22  single    0.970  0.020  1.090
 ZNC  C8   H23  single    0.930  0.020  1.080
 ZNC  N1   H24  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZNC  C6   N    C2   110.05  3.000
 ZNC  C2   N    C1   113.25  3.000
 ZNC  C6   N    C1   110.85  3.000
 ZNC  H3   C    H2   106.63  3.000
 ZNC  H3   C    C14  109.69  3.000
 ZNC  H2   C    C14  108.68  3.000
 ZNC  H3   C    C1   109.21  3.000
 ZNC  H2   C    C1   110.91  3.000
 ZNC  C14  C    C1   111.59  3.000
 ZNC  H5   C1   H4   106.06  3.000
 ZNC  H5   C1   C    109.61  3.000
 ZNC  H4   C1   C    108.11  3.000
 ZNC  H5   C1   N    111.43  3.000
 ZNC  H4   C1   N    107.69  3.000
 ZNC  C    C1   N    113.60  3.000
 ZNC  H6   C10  N2   116.35  3.000
 ZNC  H6   C10  C11  119.72  3.000
 ZNC  N2   C10  C11  123.92  3.000
 ZNC  H7   C11  C12  120.65  3.000
 ZNC  H7   C11  C10  119.39  3.000
 ZNC  C12  C11  C10  119.96  3.000
 ZNC  H8   C12  C13  121.94  3.000
 ZNC  H8   C12  C11  120.15  3.000
 ZNC  C13  C12  C11  117.91  3.000
 ZNC  C9   C13  C7   107.06  3.000
 ZNC  C9   C13  C12  116.18  3.000
 ZNC  C7   C13  C12  136.72  3.000
 ZNC  H10  C14  H9   106.65  3.000
 ZNC  H10  C14  C15  109.69  3.000
 ZNC  H9   C14  C15  109.86  3.000
 ZNC  H10  C14  C    109.14  3.000
 ZNC  H9   C14  C    109.44  3.000
 ZNC  C15  C14  C    111.91  3.000
 ZNC  C20  C15  C16  118.33  3.000
 ZNC  C16  C15  C14  120.47  3.000
 ZNC  C20  C15  C14  121.15  3.000
 ZNC  H11  C16  C17  119.56  3.000
 ZNC  H11  C16  C15  119.48  3.000
 ZNC  C17  C16  C15  120.96  3.000
 ZNC  H12  C17  C18  120.02  3.000
 ZNC  H12  C17  C16  119.83  3.000
 ZNC  C18  C17  C16  120.15  3.000
 ZNC  H13  C18  C19  120.27  3.000
 ZNC  H13  C18  C17  120.27  3.000
 ZNC  C19  C18  C17  119.46  3.000
 ZNC  H14  C19  C20  119.78  3.000
 ZNC  H14  C19  C18  120.09  3.000
 ZNC  C20  C19  C18  120.13  3.000
 ZNC  H16  C2   H15  106.60  3.000
 ZNC  H16  C2   C3   109.06  3.000
 ZNC  H15  C2   C3   109.65  3.000
 ZNC  H16  C2   N    109.68  3.000
 ZNC  H15  C2   N    111.34  3.000
 ZNC  C3   C2   N    110.41  3.000
 ZNC  H17  C20  C19  119.67  3.000
 ZNC  H17  C20  C15  119.37  3.000
 ZNC  C19  C20  C15  120.96  3.000
 ZNC  H19  C3   H18  106.07  3.000
 ZNC  H19  C3   C4   109.71  3.000
 ZNC  H18  C3   C4   110.44  3.000
 ZNC  H19  C3   C2   110.33  3.000
 ZNC  H18  C3   C2   108.45  3.000
 ZNC  C4   C3   C2   111.68  3.000
 ZNC  C7   C4   C5   122.97  3.000
 ZNC  C7   C4   C3   117.64  3.000
 ZNC  C5   C4   C3   119.39  3.000
 ZNC  H20  C5   C6   115.53  3.000
 ZNC  H20  C5   C4   120.74  3.000
 ZNC  C6   C5   C4   123.73  3.000
 ZNC  H22  C6   H21  105.49  3.000
 ZNC  H22  C6   C5   108.73  3.000
 ZNC  H21  C6   C5   109.09  3.000
 ZNC  H22  C6   N    111.84  3.000
 ZNC  H21  C6   N    108.79  3.000
 ZNC  C5   C6   N    112.64  3.000
 ZNC  C8   C7   C4   125.67  3.000
 ZNC  C8   C7   C13  105.38  3.000
 ZNC  C4   C7   C13  128.94  3.000
 ZNC  H23  C8   N1   119.80  3.000
 ZNC  H23  C8   C7   129.48  3.000
 ZNC  N1   C8   C7   110.72  3.000
 ZNC  N2   C9   N1   125.46  3.000
 ZNC  N1   C9   C13  107.65  3.000
 ZNC  N2   C9   C13  126.88  3.000
 ZNC  H24  N1   C9   125.40  3.000
 ZNC  H24  N1   C8   125.42  3.000
 ZNC  C9   N1   C8   109.18  3.000
 ZNC  C9   N2   C10  115.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZNC  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 ZNC  CONST_02  C13  C9   N2   C10     0.00   0.0  0
 ZNC  CONST_03  N1   C9   N2   C10   180.00   0.0  0
 ZNC  CONST_04  C7   C13  C12  C11   180.00   0.0  0
 ZNC  CONST_05  C9   C13  C12  C11     0.00   0.0  0
 ZNC  CONST_06  C9   N2   C10  C11     0.00   0.0  0
 ZNC  CONST_07  N2   C10  C11  C12     0.00   0.0  0
 ZNC  CONST_08  C8   C7   C13  C12   180.00   0.0  0
 ZNC  CONST_09  N2   C9   C13  C12     0.00   0.0  0
 ZNC  CONST_10  N1   C9   C13  C12   180.00   0.0  0
 ZNC  CONST_11  N1   C8   C7   C13     0.00   0.0  0
 ZNC  CONST_12  C8   N1   C9   C13     0.00   0.0  0
 ZNC  CONST_13  C18  C19  C20  C15     0.00   0.0  0
 ZNC  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 ZNC  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 ZNC  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 ZNC  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 ZNC  CONST_18  C20  C15  C16  C17     0.00   0.0  0
 ZNC  CONST_19  N2   C9   C13  C7    180.00   0.0  0
 ZNC  CONST_20  N1   C9   C13  C7      0.00   0.0  0
 ZNC  CONST_21  C9   N1   C8   C7      0.00   0.0  0
 ZNC  CONST_22  C9   C13  C7   C8      0.00   0.0  0
 ZNC  CONST_23  N2   C9   N1   C8    180.00   0.0  0
 ZNC  CONST_24  C4   C7   C13  C12     0.00   0.0  0
 ZNC  CONST_25  C9   C13  C7   C4    180.00   0.0  0
 ZNC  CONST_26  N1   C8   C7   C4    180.00   0.0  0
 ZNC  CONST_27  C19  C20  C15  C14   180.00   0.0  0
 ZNC  CONST_28  C17  C16  C15  C14   180.00   0.0  0
 ZNC  CONST_29  H8   C12  C11  C10   180.00   0.0  0
 ZNC  CONST_30  H6   C10  C11  C12   180.00   0.0  0
 ZNC  CONST_31  H7   C11  C12  C13   180.00   0.0  0
 ZNC  CONST_32  H23  C8   C7   C13   180.00   0.0  0
 ZNC  CONST_33  H24  N1   C9   C13   180.00   0.0  0
 ZNC  CONST_34  H14  C19  C20  C15   180.00   0.0  0
 ZNC  CONST_35  H12  C17  C16  C15   180.00   0.0  0
 ZNC  CONST_36  H17  C20  C15  C16   180.00   0.0  0
 ZNC  CONST_37  H13  C18  C17  C16   180.00   0.0  0
 ZNC  CONST_38  H14  C19  C18  C17   180.00   0.0  0
 ZNC  CONST_39  H17  C20  C19  C18   180.00   0.0  0
 ZNC  CONST_40  H11  C16  C17  C18   180.00   0.0  0
 ZNC  CONST_41  H12  C17  C18  C19   180.00   0.0  0
 ZNC  CONST_42  H13  C18  C19  C20   180.00   0.0  0
 ZNC  CONST_43  H11  C16  C15  C20   180.00   0.0  0
 ZNC  CONST_44  H23  C8   C7   C4      0.00   0.0  0
 ZNC  CONST_45  H8   C12  C13  C7      0.00   0.0  0
 ZNC  CONST_46  H24  N1   C8   C7    180.00   0.0  0
 ZNC  CONST_47  H8   C12  C13  C9    180.00   0.0  0
 ZNC  CONST_48  H6   C10  N2   C9    180.00   0.0  0
 ZNC  CONST_49  H23  C8   N1   C9    180.00   0.0  0
 ZNC  CONST_50  H7   C11  C10  N2    180.00   0.0  0
 ZNC  CONST_51  H24  N1   C9   N2      0.00   0.0  0
 ZNC  Var_01    C4   C5   C6   N     -12.94  30.0  1
 ZNC  Var_02    C4   C3   C2   N      48.31  30.0  1
 ZNC  Var_03    C5   C4   C7   C13   -23.72  30.0  2
 ZNC  Var_04    C3   C4   C7   C13   156.48  30.0  2
 ZNC  Var_05    C5   C6   N    C2     47.38  30.0  1
 ZNC  Var_06    C5   C4   C3   C2    -13.90  30.0  1
 ZNC  Var_07    C7   C4   C3   C2    165.91  30.0  1
 ZNC  Var_08    C6   N    C2   C3    -66.29  30.0  1
 ZNC  Var_09    C6   C5   C4   C3     -3.64  30.0  1
 ZNC  Var_10    C8   C7   C4   C3    -22.58  30.0  2
 ZNC  Var_11    C8   C7   C4   C5    157.21  30.0  2
 ZNC  Var_12    C7   C4   C5   C6    176.56  30.0  1
 ZNC  Var_13    C5   C6   N    C1    173.44  30.0  1
 ZNC  Var_14    C3   C2   N    C1    169.01  30.0  1
 ZNC  Var_15    H20  C5   C6   N     167.81  30.0  1
 ZNC  Var_16    H18  C3   C2   N     170.23  30.0  1
 ZNC  Var_17    H19  C3   C2   N     -73.99  30.0  1
 ZNC  Var_18    H21  C6   N    C2    168.45  30.0  1
 ZNC  Var_19    H22  C6   N    C2    -75.43  30.0  1
 ZNC  Var_20    H20  C5   C4   C3    175.58  30.0  1
 ZNC  Var_21    H21  C6   C5   C4   -133.84  30.0  1
 ZNC  Var_22    H22  C6   C5   C4    111.60  30.0  1
 ZNC  Var_23    H15  C2   C3   C4    -74.73  30.0  1
 ZNC  Var_24    H16  C2   C3   C4    168.89  30.0  1
 ZNC  Var_25    H18  C3   C4   C5   -134.67  30.0  1
 ZNC  Var_26    H19  C3   C4   C5    108.76  30.0  1
 ZNC  Var_27    H15  C2   N    C6     55.75  30.0  1
 ZNC  Var_28    H16  C2   N    C6    173.50  30.0  1
 ZNC  Var_29    H20  C5   C4   C7     -4.22  30.0  1
 ZNC  Var_30    H18  C3   C4   C7     45.14  30.0  1
 ZNC  Var_31    H19  C3   C4   C7    -71.44  30.0  1
 ZNC  Var_32    C20  C15  C14  C     -96.89  30.0  2
 ZNC  Var_33    C16  C15  C14  C      80.81  30.0  2
 ZNC  Var_34    C6   N    C1   C     162.52  30.0  3
 ZNC  Var_35    C2   N    C1   C     -73.22  30.0  3
 ZNC  Var_36    H21  C6   N    C1    -65.49  30.0  1
 ZNC  Var_37    H22  C6   N    C1     50.63  30.0  1
 ZNC  Var_38    H15  C2   N    C1    -68.94  30.0  1
 ZNC  Var_39    H16  C2   N    C1     48.81  30.0  1
 ZNC  Var_40    H9   C14  C15  C16  -157.40  30.0  2
 ZNC  Var_41    H10  C14  C15  C16   -40.47  30.0  2
 ZNC  Var_42    H4   C1   N    C2    167.09  30.0  1
 ZNC  Var_43    H5   C1   N    C2     51.18  30.0  1
 ZNC  Var_44    H9   C14  C15  C20    24.90  30.0  2
 ZNC  Var_45    H10  C14  C15  C20   141.83  30.0  2
 ZNC  Var_46    H4   C1   N    C6     42.83  30.0  1
 ZNC  Var_47    H5   C1   N    C6    -73.08  30.0  1
 ZNC  Var_48    C14  C    C1   N    -177.98  30.0  3
 ZNC  Var_49    C15  C14  C    C1   -178.59  30.0  1
 ZNC  Var_50    H2   C    C1   N      60.69  30.0  3
 ZNC  Var_51    H3   C    C1   N     -56.54  30.0  3
 ZNC  Var_52    H2   C    C14  C15   -55.97  30.0  3
 ZNC  Var_53    H3   C    C14  C15    60.25  30.0  3
 ZNC  Var_54    H9   C14  C    C1     59.39  30.0  1
 ZNC  Var_55    H10  C14  C    C1    -56.98  30.0  1
 ZNC  Var_56    H4   C1   C    C14   -58.54  30.0  1
 ZNC  Var_57    H5   C1   C    C14    56.65  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZNC  plan-1  C14  0.020
 ZNC  plan-1  C15  0.020
 ZNC  plan-1  C16  0.020
 ZNC  plan-1  C17  0.020
 ZNC  plan-1  C18  0.020
 ZNC  plan-1  C19  0.020
 ZNC  plan-1  C20  0.020
 ZNC  plan-1  H11  0.020
 ZNC  plan-1  H12  0.020
 ZNC  plan-1  H13  0.020
 ZNC  plan-1  H14  0.020
 ZNC  plan-1  H17  0.020
 ZNC  plan-2  C10  0.020
 ZNC  plan-2  C11  0.020
 ZNC  plan-2  C12  0.020
 ZNC  plan-2  C13  0.020
 ZNC  plan-2  C4   0.020
 ZNC  plan-2  C7   0.020
 ZNC  plan-2  C8   0.020
 ZNC  plan-2  C9   0.020
 ZNC  plan-2  N1   0.020
 ZNC  plan-2  N2   0.020
 ZNC  plan-2  H6   0.020
 ZNC  plan-2  H7   0.020
 ZNC  plan-2  H8   0.020
 ZNC  plan-2  H23  0.020
 ZNC  plan-2  H24  0.020

