# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 19:00:34 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O
#
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
 4QC  4QC  3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide  ligand  65  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4QC
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
 4QC  C1    C  CR6   0  -0.039   4.9248  -2.9589  -0.0469
 4QC  C2    C  C     0   0.493   5.8041  -3.5708  -1.0937
 4QC  C3    C  CR16  0  -0.253   3.7519  -3.0085   2.0599
 4QC  C7    C  CR5   0  -0.066   3.5230   2.3676   0.2034
 4QC  C8    C  CR5   0  -0.116   2.1465   2.1420   0.1001
 4QC  C9    C  CR5   0   0.323   2.0224   0.7893   0.2880
 4QC  C10   C  CT    0   1.076   4.2334   3.6657   0.0758
 4QC  C11   C  CH2   0  -0.372  -6.5411   0.6657  -1.1721
 4QC  C12   C  CH2   0  -0.311  -0.1053   2.1132  -0.8105
 4QC  C13   C  C     0   0.535   0.7459   0.0590   0.2803
 4QC  C14   C  CR6   0   0.309  -1.5978   0.2571  -0.1388
 4QC  C15   C  CR16  0  -0.263  -2.2552   0.0672  -1.3471
 4QC  C16   C  CR16  0  -0.309  -3.5334  -0.4702  -1.3665
 4QC  C19   C  CR16  0  -0.265  -2.2246  -0.1088   1.0460
 4QC  C20   C  CH3   0  -0.514  -5.5995   2.8061  -0.6523
 4QC  C21   C  CR16  0  -0.289  -5.6787  -2.7379   0.2921
 4QC  C22   C  CR16  0  -0.257  -6.9166  -3.3669   0.2896
 4QC  C24   C  CH2   0  -0.522   0.9455   2.9849  -0.1384
 4QC  C27   C  CR6   0   0.044  -5.5257  -1.4440  -0.2009
 4QC  F     F  F     0  -0.301   5.5444   3.5418   0.2649
 4QC  F1    F  F     0  -0.313   4.0467   4.2055  -1.1368
 4QC  F2    F  F     0  -0.313   3.7726   4.5577   0.9627
 4QC  O1    O  O     0  -0.448   0.6416  -1.1049   0.6205
 4QC  N2    N  NR5   0  -0.469   3.2710   0.2954   0.4868
 4QC  N3    N  N     0  -0.258   4.1835   1.2468   0.4274
 4QC  N4    N  NT    0  -0.601  -0.3015   0.8365  -0.1105
 4QC  C     C  CR16  0  -0.273   4.5489  -3.6332   1.1111
 4QC  C4    C  CR16  0  -0.234   3.3126  -1.7106   1.8601
 4QC  C5    C  CR6   0   0.329   3.6879  -1.0468   0.7020
 4QC  C6    C  CR16  0  -0.285   4.5000  -1.6483  -0.2415
 4QC  C17   C  CR6   0   0.093  -4.1755  -0.8332  -0.1865
 4QC  C18   C  CR16  0  -0.299  -3.4963  -0.6557   1.0166
 4QC  C25   C  CR6   0   0.090  -6.6467  -0.7601  -0.6937
 4QC  N7    N  NT    0  -0.374  -6.0667   1.5464  -0.1274
 4QC  C23   C  CH3   0  -0.513  -7.0374   1.7244   0.9255
 4QC  O2    O  O     0  -0.477   6.4827  -2.8680  -1.8293
 4QC  N1    N  NH2   0  -0.811   5.7954  -4.9091  -1.1621
 4QC  C28   C  CR16  0  -0.253  -8.0225  -2.6977  -0.2099
 4QC  C29   C  CR16  0  -0.303  -7.8799  -1.4023  -0.6906
 4QC  H3    H  HCR6  0   0.276   3.4799  -3.5335   2.9653
 4QC  H111  H  HCH2  0   0.216  -7.5175   0.9843  -1.5769
 4QC  H112  H  HCH2  0   0.248  -5.8384   0.7238  -2.0068
 4QC  H121  H  HCH2  0   0.261   0.1869   1.9277  -1.8482
 4QC  H122  H  HCH2  0   0.275  -1.0617   2.6310  -0.8253
 4QC  H15   H  HCR6  0   0.262  -1.7722   0.3273  -2.2807
 4QC  H16   H  HCR6  0   0.256  -4.0228  -0.6265  -2.3196
 4QC  H19   H  HCR6  0   0.260  -1.7264   0.0482   1.9939
 4QC  H201  H  HCH3  0   0.228  -5.1815   3.4114   0.1536
 4QC  H202  H  HCH3  0   0.230  -4.8074   2.6319  -1.3825
 4QC  H203  H  HCH3  0   0.187  -6.3861   3.4030  -1.1421
 4QC  H21   H  HCR6  0   0.249  -4.8112  -3.2650   0.6714
 4QC  H22   H  HCR6  0   0.255  -7.0126  -4.3740   0.6743
 4QC  H241  H  HCH2  0   0.273   1.1618   3.8338  -0.7865
 4QC  H242  H  HCH2  0   0.276   0.5701   3.3861   0.8067
 4QC  H     H  HCR6  0   0.270   4.8931  -4.6409   1.3032
 4QC  H4    H  HCR6  0   0.282   2.7013  -1.2162   2.6018
 4QC  H6    H  HCR6  0   0.279   4.7913  -1.1066  -1.1317
 4QC  H18   H  HCR6  0   0.249  -3.9762  -0.9269   1.9485
 4QC  H231  H  HCH3  0   0.234  -7.3179   0.7613   1.3538
 4QC  H232  H  HCH3  0   0.229  -6.6097   2.3294   1.7265
 4QC  H233  H  HCH3  0   0.186  -7.9620   2.2216   0.5882
 4QC  HN11  H  HNH2  0   0.415   5.1306  -5.4726  -0.6614
 4QC  HN12  H  HNH2  0   0.408   6.3509  -5.3747  -1.8614
 4QC  H28   H  HCR6  0   0.254  -8.9944  -3.1739  -0.2161
 4QC  H29   H  HCR6  0   0.249  -8.7503  -0.8726  -1.0599

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
 4QC  C1   C2    single    1.498  0.020  1.498
 4QC  C1   C     aromatic  1.392  0.020  1.392
 4QC  C1   C6    aromatic  1.391  0.020  1.391
 4QC  C2   O2    double    1.223  0.020  1.223
 4QC  C2   N1    single    1.340  0.020  1.340
 4QC  C3   C     aromatic  1.388  0.020  1.388
 4QC  C3   C4    aromatic  1.385  0.020  1.385
 4QC  C3   H3    single    0.930  0.020  1.080
 4QC  C7   C8    aromatic  1.399  0.020  1.399
 4QC  C7   C10   single    1.485  0.020  1.485
 4QC  C7   N3    aromatic  1.320  0.020  1.320
 4QC  C8   C9    aromatic  1.371  0.020  1.371
 4QC  C8   C24   single    1.486  0.020  1.486
 4QC  C9   C13   single    1.471  0.020  1.471
 4QC  C9   N2    aromatic  1.357  0.020  1.357
 4QC  C10  F     single    1.330  0.020  1.330
 4QC  C10  F1    single    1.340  0.020  1.340
 4QC  C10  F2    single    1.340  0.020  1.340
 4QC  C11  C25   single    1.508  0.020  1.508
 4QC  C11  N7    single    1.446  0.020  1.446
 4QC  C11  H111  single    0.970  0.020  1.090
 4QC  C11  H112  single    0.970  0.020  1.090
 4QC  C12  C24   single    1.522  0.020  1.522
 4QC  C12  N4    single    1.469  0.020  1.469
 4QC  C12  H121  single    0.970  0.020  1.090
 4QC  C12  H122  single    0.970  0.020  1.090
 4QC  C13  O1    double    1.217  0.020  1.217
 4QC  C13  N4    single    1.362  0.020  1.362
 4QC  C14  C15   aromatic  1.389  0.020  1.389
 4QC  C14  C19   aromatic  1.389  0.020  1.389
 4QC  C14  N4    single    1.420  0.020  1.420
 4QC  C15  C16   aromatic  1.387  0.020  1.387
 4QC  C15  H15   single    0.930  0.020  1.080
 4QC  C16  C17   aromatic  1.392  0.020  1.392
 4QC  C16  H16   single    0.930  0.020  1.080
 4QC  C19  C18   aromatic  1.385  0.020  1.385
 4QC  C19  H19   single    0.930  0.020  1.080
 4QC  C20  N7    single    1.442  0.020  1.442
 4QC  C20  H201  single    0.970  0.020  1.090
 4QC  C20  H202  single    0.970  0.020  1.090
 4QC  C20  H203  single    0.970  0.020  1.090
 4QC  C21  C22   aromatic  1.389  0.020  1.389
 4QC  C21  C27   aromatic  1.393  0.020  1.393
 4QC  C21  H21   single    0.930  0.020  1.080
 4QC  C22  C28   aromatic  1.386  0.020  1.386
 4QC  C22  H22   single    0.930  0.020  1.080
 4QC  C24  H241  single    0.970  0.020  1.090
 4QC  C24  H242  single    0.970  0.020  1.090
 4QC  C27  C17   single    1.482  0.020  1.482
 4QC  C27  C25   aromatic  1.403  0.020  1.403
 4QC  N2   N3    aromatic  1.320  0.020  1.320
 4QC  N2   C5    single    1.422  0.020  1.422
 4QC  C    H     single    0.930  0.020  1.080
 4QC  C4   C5    aromatic  1.387  0.020  1.387
 4QC  C4   H4    single    0.930  0.020  1.080
 4QC  C5   C6    aromatic  1.383  0.020  1.383
 4QC  C6   H6    single    0.930  0.020  1.080
 4QC  C17  C18   aromatic  1.393  0.020  1.393
 4QC  C18  H18   single    0.930  0.020  1.080
 4QC  C25  C29   aromatic  1.390  0.020  1.390
 4QC  N7   C23   single    1.443  0.020  1.443
 4QC  C23  H231  single    0.970  0.020  1.090
 4QC  C23  H232  single    0.970  0.020  1.090
 4QC  C23  H233  single    0.970  0.020  1.090
 4QC  N1   HN11  single    0.860  0.020  1.020
 4QC  N1   HN12  single    0.860  0.020  1.020
 4QC  C28  C29   aromatic  1.389  0.020  1.389
 4QC  C28  H28   single    0.930  0.020  1.080
 4QC  C29  H29   single    0.930  0.020  1.080

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
 4QC  C6    C1   C     119.36  3.000
 4QC  C6    C1   C2    117.79  3.000
 4QC  C     C1   C2    122.83  3.000
 4QC  N1    C2   O2    123.15  3.000
 4QC  N1    C2   C1    116.09  3.000
 4QC  O2    C2   C1    120.76  3.000
 4QC  H3    C3   C4    119.75  3.000
 4QC  H3    C3   C     119.89  3.000
 4QC  C4    C3   C     120.36  3.000
 4QC  N3    C7   C10   121.15  3.000
 4QC  N3    C7   C8    111.59  3.000
 4QC  C10   C7   C8    127.25  3.000
 4QC  C24   C8   C9    120.55  3.000
 4QC  C24   C8   C7    135.69  3.000
 4QC  C9    C8   C7    103.77  3.000
 4QC  N2    C9   C13   128.21  3.000
 4QC  N2    C9   C8    107.21  3.000
 4QC  C13   C9   C8    124.58  3.000
 4QC  F2    C10  F1    106.43  3.000
 4QC  F2    C10  F     107.86  3.000
 4QC  F1    C10  F     107.66  3.000
 4QC  F2    C10  C7    111.14  3.000
 4QC  F1    C10  C7    111.29  3.000
 4QC  F     C10  C7    112.19  3.000
 4QC  H112  C11  H111  105.87  3.000
 4QC  H112  C11  N7    107.97  3.000
 4QC  H111  C11  N7    112.28  3.000
 4QC  H112  C11  C25   109.74  3.000
 4QC  H111  C11  C25   109.11  3.000
 4QC  N7    C11  C25   111.69  3.000
 4QC  H122  C12  H121  107.63  3.000
 4QC  H122  C12  N4    107.61  3.000
 4QC  H121  C12  N4    109.89  3.000
 4QC  H122  C12  C24   109.91  3.000
 4QC  H121  C12  C24   109.37  3.000
 4QC  N4    C12  C24   112.31  3.000
 4QC  N4    C13  O1    124.08  3.000
 4QC  N4    C13  C9    112.68  3.000
 4QC  O1    C13  C9    123.21  3.000
 4QC  N4    C14  C19   120.15  3.000
 4QC  N4    C14  C15   120.35  3.000
 4QC  C19   C14  C15   119.50  3.000
 4QC  H15   C15  C16   119.48  3.000
 4QC  H15   C15  C14   120.41  3.000
 4QC  C16   C15  C14   120.11  3.000
 4QC  H16   C16  C17   120.01  3.000
 4QC  H16   C16  C15   119.01  3.000
 4QC  C17   C16  C15   120.97  3.000
 4QC  H19   C19  C18   119.91  3.000
 4QC  H19   C19  C14   120.07  3.000
 4QC  C18   C19  C14   120.01  3.000
 4QC  H203  C20  H202  107.88  3.000
 4QC  H203  C20  H201  107.53  3.000
 4QC  H202  C20  H201  107.74  3.000
 4QC  H203  C20  N7    113.80  3.000
 4QC  H202  C20  N7    109.83  3.000
 4QC  H201  C20  N7    109.86  3.000
 4QC  H21   C21  C27   119.20  3.000
 4QC  H21   C21  C22   119.60  3.000
 4QC  C27   C21  C22   121.20  3.000
 4QC  H22   C22  C28   120.44  3.000
 4QC  H22   C22  C21   120.00  3.000
 4QC  C28   C22  C21   119.56  3.000
 4QC  H242  C24  H241  107.24  3.000
 4QC  H242  C24  C12   110.79  3.000
 4QC  H241  C24  C12   108.70  3.000
 4QC  H242  C24  C8    110.29  3.000
 4QC  H241  C24  C8    112.13  3.000
 4QC  C12   C24  C8    107.70  3.000
 4QC  C25   C27  C17   122.05  3.000
 4QC  C25   C27  C21   119.31  3.000
 4QC  C17   C27  C21   118.65  3.000
 4QC  C5    N2   N3    118.99  3.000
 4QC  C5    N2   C9    129.45  3.000
 4QC  N3    N2   C9    111.54  3.000
 4QC  N2    N3   C7    105.89  3.000
 4QC  C14   N4   C13   118.35  3.000
 4QC  C14   N4   C12   117.84  3.000
 4QC  C13   N4   C12   122.02  3.000
 4QC  H     C    C3    118.72  3.000
 4QC  H     C    C1    120.87  3.000
 4QC  C3    C    C1    120.39  3.000
 4QC  H4    C4   C5    120.48  3.000
 4QC  H4    C4   C3    120.60  3.000
 4QC  C5    C4   C3    118.91  3.000
 4QC  C6    C5   C4    121.38  3.000
 4QC  C6    C5   N2    118.66  3.000
 4QC  C4    C5   N2    119.93  3.000
 4QC  H6    C6   C5    120.12  3.000
 4QC  H6    C6   C1    120.29  3.000
 4QC  C5    C6   C1    119.58  3.000
 4QC  C18   C17  C27   120.34  3.000
 4QC  C18   C17  C16   118.30  3.000
 4QC  C27   C17  C16   121.31  3.000
 4QC  H18   C18  C17   119.70  3.000
 4QC  H18   C18  C19   119.19  3.000
 4QC  C17   C18  C19   121.10  3.000
 4QC  C29   C25  C27   118.87  3.000
 4QC  C29   C25  C11   119.98  3.000
 4QC  C27   C25  C11   121.11  3.000
 4QC  C23   N7   C20   112.06  3.000
 4QC  C23   N7   C11   112.42  3.000
 4QC  C20   N7   C11   112.04  3.000
 4QC  H233  C23  H232  107.65  3.000
 4QC  H233  C23  H231  107.61  3.000
 4QC  H232  C23  H231  107.58  3.000
 4QC  H233  C23  N7    113.36  3.000
 4QC  H232  C23  N7    109.90  3.000
 4QC  H231  C23  N7    110.53  3.000
 4QC  HN12  N1   HN11  116.84  3.000
 4QC  HN12  N1   C2    119.58  3.000
 4QC  HN11  N1   C2    122.60  3.000
 4QC  H28   C28  C29   120.04  3.000
 4QC  H28   C28  C22   120.41  3.000
 4QC  C29   C28  C22   119.55  3.000
 4QC  H29   C29  C28   119.42  3.000
 4QC  H29   C29  C25   119.07  3.000
 4QC  C28   C29  C25   121.51  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
 4QC  CONST_01  C4    C3   C    C1      0.00   0.0  0
 4QC  CONST_02  N2    C5   C6   C1    180.00   0.0  0
 4QC  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 4QC  CONST_04  C6    C1   C    C3      0.00   0.0  0
 4QC  CONST_05  N2    C5   C4   C3    180.00   0.0  0
 4QC  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 4QC  CONST_07  N2    C9   C8   C7      0.00   0.0  0
 4QC  CONST_08  C9    N2   N3   C7      0.00   0.0  0
 4QC  CONST_09  C5    N2   N3   C7    180.00   0.0  0
 4QC  CONST_10  N2    N3   C7   C8      0.00   0.0  0
 4QC  CONST_11  N3    N2   C9   C8      0.00   0.0  0
 4QC  CONST_12  C5    N2   C9   C8    180.00   0.0  0
 4QC  CONST_13  N3    C7   C8   C9      0.00   0.0  0
 4QC  CONST_16  C17   C16  C15  C14     0.00   0.0  0
 4QC  CONST_17  C17   C18  C19  C14     0.00   0.0  0
 4QC  CONST_18  C18   C19  C14  C15     0.00   0.0  0
 4QC  CONST_19  C27   C17  C16  C15   180.00   0.0  0
 4QC  CONST_20  C18   C17  C16  C15     0.00   0.0  0
 4QC  CONST_21  C19   C14  C15  C16     0.00   0.0  0
 4QC  CONST_24  C19   C18  C17  C16     0.00   0.0  0
 4QC  CONST_25  C27   C17  C18  C19   180.00   0.0  0
 4QC  CONST_26  C29   C28  C22  C21     0.00   0.0  0
 4QC  CONST_28  C29   C25  C27  C21     0.00   0.0  0
 4QC  CONST_29  C17   C27  C21  C22   180.00   0.0  0
 4QC  CONST_30  C25   C27  C21  C22     0.00   0.0  0
 4QC  CONST_31  C25   C29  C28  C22     0.00   0.0  0
 4QC  CONST_32  C28   C22  C21  C27     0.00   0.0  0
 4QC  CONST_33  C28   C29  C25  C27     0.00   0.0  0
 4QC  CONST_36  C5    C6   C1   C       0.00   0.0  0
 4QC  CONST_37  C5    C4   C3   C       0.00   0.0  0
 4QC  CONST_38  C29   C25  C27  C17   180.00   0.0  0
 4QC  CONST_40  C5    N2   C9   C13     0.00   0.0  0
 4QC  CONST_41  N4    C14  C15  C16   180.00   0.0  0
 4QC  CONST_42  C18   C19  C14  N4    180.00   0.0  0
 4QC  CONST_44  C14   N4   C13  C9    180.00   0.0  0
 4QC  CONST_45  C3    C    C1   C2    180.00   0.0  0
 4QC  CONST_46  C5    C6   C1   C2    180.00   0.0  0
 4QC  CONST_47  C10   C7   C8   C9    180.00   0.0  0
 4QC  CONST_48  C24   C8   C7   C10     0.00   0.0  0
 4QC  CONST_49  N2    N3   C7   C10   180.00   0.0  0
 4QC  CONST_50  C21   C27  C25  C11   180.00   0.0  0
 4QC  CONST_51  C17   C27  C25  C11     0.00   0.0  0
 4QC  CONST_52  C28   C29  C25  C11   180.00   0.0  0
 4QC  CONST_53  O1    C13  N4   C12   180.00   0.0  0
 4QC  CONST_54  O1    C13  N4   C14     0.00   0.0  0
 4QC  CONST_55  H3    C3   C    C1    180.00   0.0  0
 4QC  CONST_56  H16   C16  C15  C14   180.00   0.0  0
 4QC  CONST_57  H18   C18  C19  C14   180.00   0.0  0
 4QC  CONST_58  H19   C19  C14  C15   180.00   0.0  0
 4QC  CONST_59  H15   C15  C14  C19   180.00   0.0  0
 4QC  CONST_60  H28   C28  C22  C21   180.00   0.0  0
 4QC  CONST_61  H29   C29  C28  C22   180.00   0.0  0
 4QC  CONST_62  H22   C22  C21  C27   180.00   0.0  0
 4QC  CONST_63  H4    C4   C5   N2      0.00   0.0  0
 4QC  CONST_64  H6    C6   C5   N2      0.00   0.0  0
 4QC  CONST_65  H     C    C3   C4    180.00   0.0  0
 4QC  CONST_66  H21   C21  C27  C17     0.00   0.0  0
 4QC  CONST_67  HN11  N1   C2   C1      0.00   0.0  0
 4QC  CONST_68  HN12  N1   C2   C1    180.00   0.0  0
 4QC  Var_01    C12   C24  C8   C7    151.90  30.0  1
 4QC  Var_02    N4    C13  C9   C8      8.20  30.0  1
 4QC  Var_03    N4    C12  C24  C8     49.14  30.0  1
 4QC  Var_04    C15   C14  N4   C12    52.12  30.0  2
 4QC  Var_05    C24   C12  N4   C13   -47.29  30.0  1
 4QC  Var_06    F     C10  C7   C8    178.22  30.0  2
 4QC  Var_07    N7    C11  C25  C27   -58.98  30.0  2
 4QC  Var_08    O2    C2   C1   C    -154.46  30.0  2
 4QC  Var_09    C25   C11  N7   C20   163.40  30.0  1
 4QC  Var_10    H201  C20  N7   C11  -175.75  30.0  3
 4QC  Var_11    H231  C23  N7   C11    56.95  30.0  3

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
 4QC  plan-1  C1    0.020
 4QC  plan-1  C2    0.020
 4QC  plan-1  C3    0.020
 4QC  plan-1  N2    0.020
 4QC  plan-1  C     0.020
 4QC  plan-1  C4    0.020
 4QC  plan-1  C5    0.020
 4QC  plan-1  C6    0.020
 4QC  plan-1  H3    0.020
 4QC  plan-1  H     0.020
 4QC  plan-1  H4    0.020
 4QC  plan-1  H6    0.020
 4QC  plan-2  C14   0.020
 4QC  plan-2  C15   0.020
 4QC  plan-2  C16   0.020
 4QC  plan-2  C19   0.020
 4QC  plan-2  C27   0.020
 4QC  plan-2  N4    0.020
 4QC  plan-2  C17   0.020
 4QC  plan-2  C18   0.020
 4QC  plan-2  H15   0.020
 4QC  plan-2  H16   0.020
 4QC  plan-2  H19   0.020
 4QC  plan-2  H18   0.020
 4QC  plan-3  C7    0.020
 4QC  plan-3  C8    0.020
 4QC  plan-3  C9    0.020
 4QC  plan-3  C10   0.020
 4QC  plan-3  C13   0.020
 4QC  plan-3  C24   0.020
 4QC  plan-3  N2    0.020
 4QC  plan-3  N3    0.020
 4QC  plan-3  C5    0.020
 4QC  plan-4  C11   0.020
 4QC  plan-4  C21   0.020
 4QC  plan-4  C22   0.020
 4QC  plan-4  C27   0.020
 4QC  plan-4  C17   0.020
 4QC  plan-4  C25   0.020
 4QC  plan-4  C28   0.020
 4QC  plan-4  C29   0.020
 4QC  plan-4  H21   0.020
 4QC  plan-4  H22   0.020
 4QC  plan-4  H28   0.020
 4QC  plan-4  H29   0.020
 4QC  plan-5  C1    0.020
 4QC  plan-5  C2    0.020
 4QC  plan-5  O2    0.020
 4QC  plan-5  N1    0.020
 4QC  plan-5  HN11  0.020
 4QC  plan-5  HN12  0.020
 4QC  plan-6  C9    0.020
 4QC  plan-6  C12   0.020
 4QC  plan-6  C13   0.020
 4QC  plan-6  C14   0.020
 4QC  plan-6  O1    0.020
 4QC  plan-6  N4    0.020

