# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 08:57:43 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
#
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
 9S5  9S5  "(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone"
  ligand  51  27  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9S5
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
 9S5  N3   N  NH1   0  -0.646  17.6665  -30.3212  -29.5915
 9S5  C4   C  CR16  0  -0.104  20.5097  -28.9117  -31.3720
 9S5  N2   N  N     0  -0.361  18.4055  -27.9297  -30.9379
 9S5  C7   C  CR6   0   0.614  18.0958  -30.0862  -28.3437
 9S5  C6   C  CR16  0  -0.126  18.9742  -26.7647  -31.2151
 9S5  C9   C  CR6   0  -0.225  18.9229  -29.5601  -25.8464
 9S5  C13  C  CH2   0  -0.459  18.1716  -27.4988  -21.6331
 9S5  C8   C  CR16  0   0.010  19.8007  -29.6646  -26.9218
 9S5  N5   N  N     0  -0.454  17.1656  -30.0640  -27.3784
 9S5  C18  C  CH2   0  -0.182  15.8827  -25.0941  -23.6568
 9S5  C16  C  CH2   0  -0.439  18.6544  -25.5537  -23.1772
 9S5  C19  C  CH2   0  -0.445  16.3042  -26.0328  -22.5386
 9S5  C1   C  CH3   0  -0.679  17.7174  -30.7957  -31.9600
 9S5  C2   C  CH1   0  -0.139  18.5296  -30.3545  -30.7469
 9S5  C3   C  CR6   0   0.227  19.1679  -29.0102  -31.0140
 9S5  N1   N  N     0  -0.350  21.0790  -27.7515  -31.6562
 9S5  C5   C  CR16  0  -0.103  20.3097  -26.6734  -31.5779
 9S5  N4   N  N     0  -0.456  19.4091  -29.9090  -28.1564
 9S5  C10  C  CR16  0  -0.013  17.5862  -29.8023  -26.1589
 9S5  C11  C  C     0   0.526  19.4611  -29.3384  -24.4801
 9S5  O1   O  O     0  -0.494  20.5450  -29.8223  -24.1664
 9S5  N6   N  NR5   0  -0.473  18.7348  -28.6118  -23.6125
 9S5  C12  C  CH2   0  -0.272  19.2146  -28.4217  -22.2456
 9S5  C14  C  CR5   0  -0.137  17.6640  -26.6685  -22.8140
 9S5  C15  C  CH2   0  -0.258  17.6015  -27.7413  -23.9104
 9S5  C17  C  CH2   0  -0.181  18.0956  -24.6218  -24.2429
 9S5  O2   O  O2    0  -0.478  16.8429  -24.0855  -23.8800
 9S5  H8   H  HNH1  0   0.402  16.6703  -30.3920  -29.7246
 9S5  H7   H  HCR6  0   0.273  18.3561  -25.8770  -31.1494
 9S5  H13  H  HCH2  0   0.252  18.5826  -26.8855  -20.8302
 9S5  H14  H  HCH2  0   0.244  17.3462  -28.0827  -21.2159
 9S5  H9   H  HCR6  0   0.272  20.8673  -29.5335  -26.7721
 9S5  H22  H  HCH2  0   0.235  14.9472  -24.5927  -23.4025
 9S5  H21  H  HCH2  0   0.200  15.7019  -25.6637  -24.5811
 9S5  H18  H  HCH2  0   0.243  19.6060  -25.9624  -23.5297
 9S5  H17  H  HCH2  0   0.236  18.8784  -24.9753  -22.2752
 9S5  H23  H  HCH2  0   0.237  16.3552  -25.4722  -21.5996
 9S5  H24  H  HCH2  0   0.236  15.5429  -26.8064  -22.4033
 9S5  H2   H  HCH3  0   0.253  17.2813  -31.7808  -31.7939
 9S5  H3   H  HCH3  0   0.239  16.9139  -30.0872  -32.1656
 9S5  H4   H  HCH3  0   0.254  18.3549  -30.8514  -32.8407
 9S5  H1   H  HCH1  0   0.266  19.3284  -31.0824  -30.5778
 9S5  H6   H  HCR6  0   0.274  20.7599  -25.7144  -31.8045
 9S5  H10  H  HCR6  0   0.276  16.8237  -29.8136  -25.3878
 9S5  H11  H  HCH2  0   0.250  19.2943  -29.3742  -21.7201
 9S5  H12  H  HCH2  0   0.239  20.2066  -27.9631  -22.2480
 9S5  H16  H  HCH2  0   0.263  17.6723  -27.3389  -24.9215
 9S5  H15  H  HCH2  0   0.249  16.6538  -28.2852  -23.8354
 9S5  H19  H  HCH2  0   0.198  18.0200  -25.1486  -25.2059
 9S5  H20  H  HCH2  0   0.236  18.7713  -23.7784  -24.3954
 9S5  H5   H  HCR6  0   0.270  21.1317  -29.7993  -31.4208

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
 9S5  C1   C2   single    1.525  0.020  1.525
 9S5  C5   N1   aromatic  1.327  0.020  1.327
 9S5  C5   C6   aromatic  1.387  0.020  1.387
 9S5  N1   C4   aromatic  1.323  0.020  1.323
 9S5  C6   N2   aromatic  1.326  0.020  1.326
 9S5  C4   C3   aromatic  1.392  0.020  1.392
 9S5  N2   C3   aromatic  1.325  0.020  1.325
 9S5  C3   C2   single    1.512  0.020  1.512
 9S5  C2   N3   single    1.443  0.020  1.443
 9S5  N3   C7   single    1.340  0.020  1.340
 9S5  C7   N4   aromatic  1.338  0.020  1.338
 9S5  C7   N5   aromatic  1.341  0.020  1.341
 9S5  N4   C8   aromatic  1.318  0.020  1.318
 9S5  N5   C10  aromatic  1.316  0.020  1.316
 9S5  C8   C9   aromatic  1.392  0.020  1.392
 9S5  C10  C9   aromatic  1.394  0.020  1.394
 9S5  C9   C11  single    1.485  0.020  1.485
 9S5  C11  O1   double    1.228  0.020  1.228
 9S5  C11  N6   single    1.345  0.020  1.345
 9S5  C15  N6   single    1.460  0.020  1.460
 9S5  C15  C14  single    1.535  0.020  1.535
 9S5  N6   C12  single    1.461  0.020  1.461
 9S5  C17  O2   single    1.410  0.020  1.410
 9S5  C17  C16  single    1.522  0.020  1.522
 9S5  O2   C18  single    1.410  0.020  1.410
 9S5  C18  C19  single    1.520  0.020  1.520
 9S5  C16  C14  single    1.535  0.020  1.535
 9S5  C14  C19  single    1.526  0.020  1.526
 9S5  C14  C13  single    1.530  0.020  1.530
 9S5  C12  C13  single    1.521  0.020  1.521
 9S5  N3   H8   single    0.860  0.020  1.020
 9S5  C4   H5   single    0.930  0.020  1.080
 9S5  C6   H7   single    0.930  0.020  1.080
 9S5  C13  H13  single    0.970  0.020  1.090
 9S5  C13  H14  single    0.970  0.020  1.090
 9S5  C8   H9   single    0.930  0.020  1.080
 9S5  C18  H22  single    0.970  0.020  1.090
 9S5  C18  H21  single    0.970  0.020  1.090
 9S5  C16  H18  single    0.970  0.020  1.090
 9S5  C16  H17  single    0.970  0.020  1.090
 9S5  C19  H23  single    0.970  0.020  1.090
 9S5  C19  H24  single    0.970  0.020  1.090
 9S5  C1   H2   single    0.970  0.020  1.090
 9S5  C1   H3   single    0.970  0.020  1.090
 9S5  C1   H4   single    0.970  0.020  1.090
 9S5  C2   H1   single    0.970  0.020  1.090
 9S5  C5   H6   single    0.930  0.020  1.080
 9S5  C10  H10  single    0.930  0.020  1.080
 9S5  C12  H11  single    0.970  0.020  1.090
 9S5  C12  H12  single    0.970  0.020  1.090
 9S5  C15  H16  single    0.970  0.020  1.090
 9S5  C15  H15  single    0.970  0.020  1.090
 9S5  C17  H19  single    0.970  0.020  1.090
 9S5  C17  H20  single    0.970  0.020  1.090

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
 9S5  H8   N3   C2   118.96  3.000
 9S5  H8   N3   C7   116.87  3.000
 9S5  C2   N3   C7   123.92  3.000
 9S5  H5   C4   N1   117.45  3.000
 9S5  H5   C4   C3   120.41  3.000
 9S5  N1   C4   C3   122.13  3.000
 9S5  C3   N2   C6   117.25  3.000
 9S5  N4   C7   N5   125.29  3.000
 9S5  N5   C7   N3   116.81  3.000
 9S5  N4   C7   N3   117.89  3.000
 9S5  H7   C6   C5   120.74  3.000
 9S5  H7   C6   N2   117.55  3.000
 9S5  C5   C6   N2   121.71  3.000
 9S5  C11  C9   C10  125.43  3.000
 9S5  C11  C9   C8   119.56  3.000
 9S5  C10  C9   C8   114.74  3.000
 9S5  H14  C13  H13  107.69  3.000
 9S5  H14  C13  C14  109.49  3.000
 9S5  H13  C13  C14  112.83  3.000
 9S5  H14  C13  C12  110.30  3.000
 9S5  H13  C13  C12  112.27  3.000
 9S5  C14  C13  C12  104.23  3.000
 9S5  H9   C8   N4   116.34  3.000
 9S5  H9   C8   C9   120.28  3.000
 9S5  N4   C8   C9   123.37  3.000
 9S5  C10  N5   C7   116.66  3.000
 9S5  H21  C18  H22  107.02  3.000
 9S5  H21  C18  O2   110.43  3.000
 9S5  H22  C18  O2   106.97  3.000
 9S5  H21  C18  C19  110.11  3.000
 9S5  H22  C18  C19  110.49  3.000
 9S5  O2   C18  C19  111.67  3.000
 9S5  H17  C16  H18  106.55  3.000
 9S5  H17  C16  C17  109.18  3.000
 9S5  H18  C16  C17  108.81  3.000
 9S5  H17  C16  C14  108.71  3.000
 9S5  H18  C16  C14  111.48  3.000
 9S5  C17  C16  C14  111.93  3.000
 9S5  H24  C19  H23  106.77  3.000
 9S5  H24  C19  C14  110.36  3.000
 9S5  H23  C19  C14  109.07  3.000
 9S5  H24  C19  C18  109.56  3.000
 9S5  H23  C19  C18  109.13  3.000
 9S5  C14  C19  C18  111.82  3.000
 9S5  H4   C1   H3   108.19  3.000
 9S5  H4   C1   H2   108.14  3.000
 9S5  H3   C1   H2   108.72  3.000
 9S5  H4   C1   C2   110.27  3.000
 9S5  H3   C1   C2   110.75  3.000
 9S5  H2   C1   C2   110.69  3.000
 9S5  H1   C2   C3   108.10  3.000
 9S5  H1   C2   C1   108.62  3.000
 9S5  C3   C2   C1   109.97  3.000
 9S5  H1   C2   N3   109.18  3.000
 9S5  C3   C2   N3   111.94  3.000
 9S5  C1   C2   N3   108.97  3.000
 9S5  C2   C3   N2   118.17  3.000
 9S5  C2   C3   C4   121.01  3.000
 9S5  N2   C3   C4   120.79  3.000
 9S5  C5   N1   C4   116.76  3.000
 9S5  H6   C5   N1   117.77  3.000
 9S5  H6   C5   C6   120.88  3.000
 9S5  N1   C5   C6   121.35  3.000
 9S5  C8   N4   C7   116.56  3.000
 9S5  H10  C10  N5   115.60  3.000
 9S5  H10  C10  C9   121.11  3.000
 9S5  N5   C10  C9   123.27  3.000
 9S5  N6   C11  O1   121.66  3.000
 9S5  N6   C11  C9   118.59  3.000
 9S5  O1   C11  C9   119.75  3.000
 9S5  C15  N6   C12  111.61  3.000
 9S5  C12  N6   C11  119.78  3.000
 9S5  C15  N6   C11  127.58  3.000
 9S5  H12  C12  H11  107.53  3.000
 9S5  H12  C12  N6   110.53  3.000
 9S5  H11  C12  N6   111.16  3.000
 9S5  H12  C12  C13  111.63  3.000
 9S5  H11  C12  C13  112.69  3.000
 9S5  N6   C12  C13  103.32  3.000
 9S5  C15  C14  C19  112.56  3.000
 9S5  C19  C14  C16  108.37  3.000
 9S5  C15  C14  C16  111.40  3.000
 9S5  C19  C14  C13  112.47  3.000
 9S5  C16  C14  C13  111.26  3.000
 9S5  C15  C14  C13  100.69  3.000
 9S5  H15  C15  H16  107.64  3.000
 9S5  H15  C15  C14  109.47  3.000
 9S5  H16  C15  C14  113.68  3.000
 9S5  H15  C15  N6   111.20  3.000
 9S5  H16  C15  N6   111.03  3.000
 9S5  C14  C15  N6   103.85  3.000
 9S5  H20  C17  H19  106.87  3.000
 9S5  H20  C17  O2   106.98  3.000
 9S5  H19  C17  O2   110.26  3.000
 9S5  H20  C17  C16  110.10  3.000
 9S5  H19  C17  C16  110.18  3.000
 9S5  O2   C17  C16  112.26  3.000
 9S5  C17  O2   C18  111.93  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
 9S5  CONST_01  C6   C5   N1   C4      0.00   0.0  0
 9S5  CONST_02  C6   N2   C3   C4      0.00   0.0  0
 9S5  CONST_03  N1   C5   C6   N2      0.00   0.0  0
 9S5  CONST_04  N1   C4   C3   N2      0.00   0.0  0
 9S5  CONST_05  C9   C8   N4   C7      0.00   0.0  0
 9S5  CONST_06  C9   C10  N5   C7      0.00   0.0  0
 9S5  CONST_07  N5   C7   N4   C8      0.00   0.0  0
 9S5  CONST_08  N5   C10  C9   C8      0.00   0.0  0
 9S5  CONST_09  C5   N1   C4   C3      0.00   0.0  0
 9S5  CONST_10  C5   C6   N2   C3      0.00   0.0  0
 9S5  CONST_11  C10  N5   C7   N4      0.00   0.0  0
 9S5  CONST_12  C10  C9   C8   N4      0.00   0.0  0
 9S5  CONST_13  C8   N4   C7   N3    180.00   0.0  0
 9S5  CONST_14  C10  N5   C7   N3    180.00   0.0  0
 9S5  CONST_15  C2   C3   N2   C6    180.00   0.0  0
 9S5  CONST_16  C11  C9   C10  N5    180.00   0.0  0
 9S5  CONST_17  N1   C4   C3   C2    180.00   0.0  0
 9S5  CONST_18  C11  C9   C8   N4    180.00   0.0  0
 9S5  CONST_20  C12  N6   C11  C9    180.00   0.0  0
 9S5  CONST_21  H6   C5   N1   C4    180.00   0.0  0
 9S5  CONST_22  H6   C5   C6   N2    180.00   0.0  0
 9S5  CONST_23  H5   C4   C3   N2    180.00   0.0  0
 9S5  CONST_24  H9   C8   N4   C7    180.00   0.0  0
 9S5  CONST_25  H10  C10  N5   C7    180.00   0.0  0
 9S5  CONST_26  H10  C10  C9   C8    180.00   0.0  0
 9S5  CONST_27  H7   C6   N2   C3    180.00   0.0  0
 9S5  CONST_28  H7   C6   C5   N1    180.00   0.0  0
 9S5  CONST_29  H5   C4   N1   C5    180.00   0.0  0
 9S5  CONST_30  H9   C8   C9   C10   180.00   0.0  0
 9S5  CONST_31  C15  N6   C11  O1    180.00   0.0  0
 9S5  CONST_32  C12  N6   C11  O1      0.00   0.0  0
 9S5  CONST_33  C2   N3   C7   N5    180.00   0.0  0
 9S5  CONST_34  N4   C7   N3   C2      0.00   0.0  0
 9S5  CONST_35  H8   N3   C7   N5      0.00   0.0  0
 9S5  CONST_36  H8   N3   C7   N4    180.00   0.0  0
 9S5  Var_01    N6   C15  C14  C13   -34.85  30.0  3
 9S5  Var_02    C17  C16  C14  C13  -173.51  30.0  1
 9S5  Var_03    C18  C19  C14  C13   173.89  30.0  1
 9S5  Var_04    C15  N6   C12  C13     7.64  30.0  1
 9S5  Var_05    C16  C17  O2   C18   -59.15  30.0  1
 9S5  Var_06    C15  C14  C19  C18   -73.20  30.0  1
 9S5  Var_07    C16  C14  C19  C18    50.46  30.0  1
 9S5  Var_08    N6   C15  C14  C16    83.21  30.0  3
 9S5  Var_09    C12  C13  C14  C16   -78.10  30.0  3
 9S5  Var_10    C17  O2   C18  C19    60.08  30.0  1
 9S5  Var_11    N6   C15  C14  C19  -154.83  30.0  3
 9S5  Var_12    C17  C16  C14  C19   -49.35  30.0  1
 9S5  Var_13    C12  C13  C14  C19   160.10  30.0  3
 9S5  Var_14    C14  C13  C12  N6    -29.99  30.0  1
 9S5  Var_15    C14  C15  N6   C12    17.57  30.0  1
 9S5  Var_16    C15  C14  C13  C12    40.06  30.0  3
 9S5  Var_17    O2   C17  C16  C14    54.43  30.0  1
 9S5  Var_18    O2   C18  C19  C14   -56.63  30.0  1
 9S5  Var_19    C17  C16  C14  C15    75.01  30.0  1
 9S5  Var_20    C11  N6   C12  C13   176.86  30.0  1
 9S5  Var_21    N6   C11  C9   C8    147.40  30.0  2
 9S5  Var_22    N6   C11  C9   C10   -38.90  30.0  2
 9S5  Var_23    C14  C15  N6   C11  -150.61  30.0  1
 9S5  Var_24    H16  C15  C14  C13  -155.62  30.0  3
 9S5  Var_25    H15  C15  C14  C13    83.98  30.0  3
 9S5  Var_26    H18  C16  C14  C13    64.35  30.0  1
 9S5  Var_27    H17  C16  C14  C13   -52.81  30.0  1
 9S5  Var_28    H23  C19  C14  C13    53.11  30.0  1
 9S5  Var_29    H24  C19  C14  C13   -63.89  30.0  1
 9S5  Var_30    H19  C17  O2   C18    64.11  30.0  1
 9S5  Var_31    H20  C17  O2   C18   179.97  30.0  1
 9S5  Var_32    H16  C15  C14  C16   -37.56  30.0  3
 9S5  Var_33    H15  C15  C14  C16  -157.96  30.0  3
 9S5  Var_34    H23  C19  C14  C16   -70.32  30.0  1
 9S5  Var_35    H24  C19  C14  C16   172.68  30.0  1
 9S5  Var_36    H13  C13  C14  C16    43.97  30.0  3
 9S5  Var_37    H14  C13  C14  C16   163.89  30.0  3
 9S5  Var_38    H16  C15  C14  C19    84.40  30.0  3
 9S5  Var_39    H15  C15  C14  C19   -36.00  30.0  3
 9S5  Var_40    H18  C16  C14  C19  -171.49  30.0  1
 9S5  Var_41    H17  C16  C14  C19    71.34  30.0  1
 9S5  Var_42    H13  C13  C14  C19   -77.83  30.0  3
 9S5  Var_43    H14  C13  C14  C19    42.09  30.0  3
 9S5  Var_44    H13  C13  C12  N6   -152.43  30.0  1
 9S5  Var_45    H14  C13  C12  N6     87.46  30.0  1
 9S5  Var_46    H16  C15  N6   C12   140.11  30.0  1
 9S5  Var_47    H15  C15  N6   C12  -100.06  30.0  1
 9S5  Var_48    H19  C17  C16  C14   -68.87  30.0  1
 9S5  Var_49    H20  C17  C16  C14   173.49  30.0  1
 9S5  Var_50    H22  C18  C19  C14  -175.56  30.0  1
 9S5  Var_51    H21  C18  C19  C14    66.43  30.0  1
 9S5  Var_52    H11  C12  C13  C14  -150.07  30.0  1
 9S5  Var_53    H12  C12  C13  C14    88.80  30.0  1
 9S5  Var_54    H11  C12  N6   C15   128.76  30.0  1
 9S5  Var_55    H12  C12  N6   C15  -111.91  30.0  1
 9S5  Var_56    H18  C16  C14  C15   -47.13  30.0  1
 9S5  Var_57    H17  C16  C14  C15  -164.30  30.0  1
 9S5  Var_58    H23  C19  C14  C15   166.01  30.0  1
 9S5  Var_59    H24  C19  C14  C15    49.02  30.0  1
 9S5  Var_60    H13  C13  C14  C15   162.13  30.0  3
 9S5  Var_61    H14  C13  C14  C15   -77.95  30.0  3
 9S5  Var_62    H22  C18  O2   C17  -178.91  30.0  1
 9S5  Var_63    H21  C18  O2   C17   -62.80  30.0  1
 9S5  Var_64    H18  C16  C17  O2    178.09  30.0  1
 9S5  Var_65    H17  C16  C17  O2    -65.99  30.0  1
 9S5  Var_66    H23  C19  C18  O2     64.12  30.0  1
 9S5  Var_67    H24  C19  C18  O2   -179.31  30.0  1
 9S5  Var_68    O1   C11  C9   C8    -32.96  30.0  2
 9S5  Var_69    O1   C11  C9   C10   140.74  30.0  2
 9S5  Var_70    H16  C15  N6   C11   -28.07  30.0  1
 9S5  Var_71    H15  C15  N6   C11    91.76  30.0  1
 9S5  Var_72    H11  C12  N6   C11   -62.02  30.0  1
 9S5  Var_73    H12  C12  N6   C11    57.31  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9S5  chir_01  C2  C1  C3  N3  negativ

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
 9S5  plan-1  N3   0.020
 9S5  plan-1  C7   0.020
 9S5  plan-1  C9   0.020
 9S5  plan-1  C8   0.020
 9S5  plan-1  N5   0.020
 9S5  plan-1  N4   0.020
 9S5  plan-1  C10  0.020
 9S5  plan-1  C11  0.020
 9S5  plan-1  H9   0.020
 9S5  plan-1  H10  0.020
 9S5  plan-2  C4   0.020
 9S5  plan-2  N2   0.020
 9S5  plan-2  C6   0.020
 9S5  plan-2  C2   0.020
 9S5  plan-2  C3   0.020
 9S5  plan-2  N1   0.020
 9S5  plan-2  C5   0.020
 9S5  plan-2  H7   0.020
 9S5  plan-2  H6   0.020
 9S5  plan-2  H5   0.020
 9S5  plan-3  N3   0.020
 9S5  plan-3  C7   0.020
 9S5  plan-3  C2   0.020
 9S5  plan-3  H8   0.020
 9S5  plan-4  C9   0.020
 9S5  plan-4  C11  0.020
 9S5  plan-4  O1   0.020
 9S5  plan-4  N6   0.020
 9S5  plan-4  C12  0.020
 9S5  plan-4  C15  0.020

