# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 14:05:00 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
#
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
 CCX  CCX  3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide  ligand  63  35  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CCX
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
 CCX  C1    C  CR56  0   0.040   -7.6046  -0.5678  -0.3959
 CCX  C2    C  CR56  0   0.382   -8.8020  -1.2043   0.0146
 CCX  C3    C  CR16  0  -0.373   -7.6005   0.8084  -0.5986
 CCX  C4    C  CR16  0  -0.291   -9.9863  -0.4977   0.2291
 CCX  C5    C  CR6   0  -0.006   -8.7806   1.5115  -0.3870
 CCX  C6    C  CR16  0  -0.273   -9.9651   0.8629   0.0261
 CCX  C7    C  CR5   0   0.035   -6.6022  -1.5838  -0.5275
 CCX  C8    C  CR15  0  -0.082   -7.2199  -2.7550  -0.1987
 CCX  N9    N  NR15  0  -0.684   -8.5329  -2.5273   0.1261
 CCX  C10   C  CH2   0  -0.535   -5.1727  -1.3782  -0.9030
 CCX  C11   C  CSP   0   0.040   -8.7998   2.9207  -0.5925
 CCX  N12   N  NS    0  -0.267   -8.8190   4.0621  -0.7595
 CCX  C13   C  CH2   0  -0.415   -4.3337  -0.7976   0.2374
 CCX  C14   C  CH2   0  -0.452   -2.8838  -0.5628  -0.1694
 CCX  C15   C  CH2   0  -0.249   -2.0240  -0.1494   1.0170
 CCX  C16   C  CH2   0  -0.457    1.3834   1.3573   1.4351
 CCX  C17   C  CH1   0  -0.065    2.2354   0.2368   0.8556
 CCX  C18   C  CH2   0  -0.282    0.0035   0.8356   1.8041
 CCX  C19   C  CH2   0  -0.431    1.4922  -0.4168  -0.3044
 CCX  N20   N  NT    0  -0.421   -0.6697   0.2407   0.6634
 CCX  C21   C  CH2   0  -0.292    0.1068  -0.8677   0.1342
 CCX  C24   C  CR6   0  -0.069    5.9041   0.6670  -0.0230
 CCX  C25   C  CR16  0  -0.357    8.3724   1.8114  -0.8865
 CCX  C26   C  CR56  0   0.114    8.3256   0.4978  -0.4265
 CCX  C27   C  CR16  0  -0.245    7.1974   2.5359  -0.9133
 CCX  C28   C  CR56  0   0.350    7.1034  -0.0605  -0.0033
 CCX  C29   C  CR16  0  -0.344    5.9900   1.9722  -0.4892
 CCX  C30   C  CR5   0  -0.114    9.3141  -0.5293  -0.2605
 CCX  C31   C  CR15  0   0.030    8.6648  -1.6331   0.2414
 CCX  N32   N  NR15  0  -0.672    7.3588  -1.3460   0.3905
 CCX  C33   C  CSP   0  -0.027   10.6867  -0.4321  -0.5544
 CCX  N34   N  NS    0  -0.265   11.8095  -0.3322  -0.8049
 CCX  O35   O  O     0  -0.508    4.6629  -1.1652   0.8009
 CCX  H3    H  HCR6  0   0.266   -6.7032   1.3239  -0.9175
 CCX  H4    H  HCR6  0   0.275  -10.8932  -0.9960   0.5444
 CCX  H6    H  HCR6  0   0.273  -10.8624   1.4456   0.1839
 CCX  H8    H  HCR5  0   0.287   -6.8188  -3.7563  -0.1725
 CCX  HN9   H  HNR5  0   0.415   -9.1915  -3.2403   0.3929
 CCX  H10   H  HCH2  0   0.242   -4.7364  -2.3296  -1.2186
 CCX  H10A  H  HCH2  0   0.232   -5.1142  -0.7112  -1.7696
 CCX  H13   H  HCH2  0   0.223   -4.7791   0.1411   0.5818
 CCX  H13A  H  HCH2  0   0.221   -4.3710  -1.4857   1.0878
 CCX  H14   H  HCH2  0   0.222   -2.4982  -1.4808  -0.6227
 CCX  H14A  H  HCH2  0   0.219   -2.8323   0.2114  -0.9409
 CCX  H15   H  HCH2  0   0.224   -2.4967   0.7097   1.5036
 CCX  H15A  H  HCH2  0   0.184   -2.0254  -0.9638   1.7638
 CCX  H16   H  HCH2  0   0.247    1.8618   1.7806   2.3208
 CCX  H16A  H  HCH2  0   0.227    1.2800   2.1618   0.6995
 CCX  H17   H  HCH1  0   0.243    2.3956  -0.5144   1.6337
 CCX  H18   H  HCH2  0   0.189    0.1006   0.1130   2.6347
 CCX  H18A  H  HCH2  0   0.240   -0.6041   1.6627   2.1784
 CCX  H19   H  HCH2  0   0.222    1.4026   0.2999  -1.1261
 CCX  H19A  H  HCH2  0   0.241    2.0525  -1.2768  -0.6771
 CCX  H21   H  HCH2  0   0.245   -0.4090  -1.2967  -0.7250
 CCX  H21A  H  HCH2  0   0.188    0.2045  -1.6770   0.8814
 CCX  HN22  H  HNH1  0   0.409    3.5557   1.6961   0.1146
 CCX  H25   H  HCR6  0   0.262    9.3045   2.2533  -1.2146
 CCX  H27   H  HCR6  0   0.268    7.2021   3.5577  -1.2676
 CCX  H29   H  HCR6  0   0.254    5.1113   2.6009  -0.5431
 CCX  H31   H  HCR5  0   0.316    9.0604  -2.6016   0.4999
 CCX  HN32  H  HNR5  0   0.429    6.6500  -1.9759   0.7346
 CCX  N22   N  NH1   0  -0.675    3.5324   0.7510   0.4598
 CCX  C23   C  C     0   0.596    4.6473   0.0111   0.4417

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
 CCX  C1   C2    aromatic  1.417  0.020  1.417
 CCX  C1   C3    aromatic  1.391  0.020  1.391
 CCX  C1   C7    aromatic  1.433  0.020  1.433
 CCX  C2   C4    aromatic  1.396  0.020  1.396
 CCX  C2   N9    aromatic  1.355  0.020  1.355
 CCX  C3   C5    aromatic  1.390  0.020  1.390
 CCX  C4   C6    aromatic  1.376  0.020  1.376
 CCX  C5   C6    aromatic  1.412  0.020  1.412
 CCX  C5   C11   single    1.424  0.020  1.424
 CCX  C7   C8    aromatic  1.364  0.020  1.364
 CCX  C7   C10   single    1.492  0.020  1.492
 CCX  C8   N9    aromatic  1.372  0.020  1.372
 CCX  C10  C13   single    1.530  0.020  1.530
 CCX  C11  N12   triple    1.154  0.020  1.154
 CCX  C13  C14   single    1.524  0.020  1.524
 CCX  C14  C15   single    1.522  0.020  1.522
 CCX  C15  N20   single    1.453  0.020  1.453
 CCX  C16  C17   single    1.522  0.020  1.522
 CCX  C16  C18   single    1.521  0.020  1.521
 CCX  C17  C19   single    1.525  0.020  1.525
 CCX  C17  N22   single    1.450  0.020  1.450
 CCX  C18  N20   single    1.452  0.020  1.452
 CCX  C19  C21   single    1.521  0.020  1.521
 CCX  N20  C21   single    1.453  0.020  1.453
 CCX  N22  C23   single    1.338  0.020  1.338
 CCX  C23  C24   single    1.492  0.020  1.492
 CCX  C23  O35   double    1.230  0.020  1.230
 CCX  C24  C28   aromatic  1.403  0.020  1.403
 CCX  C24  C29   aromatic  1.389  0.020  1.389
 CCX  C25  C26   aromatic  1.393  0.020  1.393
 CCX  C25  C27   aromatic  1.381  0.020  1.381
 CCX  C26  C28   aromatic  1.409  0.020  1.409
 CCX  C26  C30   aromatic  1.435  0.020  1.435
 CCX  C27  C29   aromatic  1.398  0.020  1.398
 CCX  C28  N32   aromatic  1.368  0.020  1.368
 CCX  C30  C31   aromatic  1.375  0.020  1.375
 CCX  C30  C33   single    1.407  0.020  1.407
 CCX  C31  N32   aromatic  1.345  0.020  1.345
 CCX  C33  N34   triple    1.155  0.020  1.155
 CCX  C3   H3    single    0.930  0.020  1.080
 CCX  C4   H4    single    0.930  0.020  1.080
 CCX  C6   H6    single    0.930  0.020  1.080
 CCX  C8   H8    single    0.930  0.020  1.080
 CCX  N9   HN9   single    0.860  0.020  1.020
 CCX  C10  H10   single    0.970  0.020  1.090
 CCX  C10  H10A  single    0.970  0.020  1.090
 CCX  C13  H13   single    0.970  0.020  1.090
 CCX  C13  H13A  single    0.970  0.020  1.090
 CCX  C14  H14   single    0.970  0.020  1.090
 CCX  C14  H14A  single    0.970  0.020  1.090
 CCX  C15  H15   single    0.970  0.020  1.090
 CCX  C15  H15A  single    0.970  0.020  1.090
 CCX  C16  H16   single    0.970  0.020  1.090
 CCX  C16  H16A  single    0.970  0.020  1.090
 CCX  C17  H17   single    0.970  0.020  1.090
 CCX  C18  H18   single    0.970  0.020  1.090
 CCX  C18  H18A  single    0.970  0.020  1.090
 CCX  C19  H19   single    0.970  0.020  1.090
 CCX  C19  H19A  single    0.970  0.020  1.090
 CCX  C21  H21   single    0.970  0.020  1.090
 CCX  C21  H21A  single    0.970  0.020  1.090
 CCX  N22  HN22  single    0.860  0.020  1.020
 CCX  C25  H25   single    0.930  0.020  1.080
 CCX  C27  H27   single    0.930  0.020  1.080
 CCX  C29  H29   single    0.930  0.020  1.080
 CCX  C31  H31   single    0.930  0.020  1.080
 CCX  N32  HN32  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
 CCX  C7    C1   C3   133.30  3.000
 CCX  C7    C1   C2   107.41  3.000
 CCX  C3    C1   C2   119.29  3.000
 CCX  N9    C2   C4   130.57  3.000
 CCX  N9    C2   C1   107.14  3.000
 CCX  C4    C2   C1   122.29  3.000
 CCX  H3    C3   C5   120.50  3.000
 CCX  H3    C3   C1   121.09  3.000
 CCX  C5    C3   C1   118.41  3.000
 CCX  H4    C4   C6   120.76  3.000
 CCX  H4    C4   C2   121.53  3.000
 CCX  C6    C4   C2   117.71  3.000
 CCX  C11   C5   C6   119.03  3.000
 CCX  C11   C5   C3   119.34  3.000
 CCX  C6    C5   C3   121.63  3.000
 CCX  H6    C6   C5   119.42  3.000
 CCX  H6    C6   C4   119.91  3.000
 CCX  C5    C6   C4   120.68  3.000
 CCX  C10   C7   C8   127.78  3.000
 CCX  C10   C7   C1   126.54  3.000
 CCX  C8    C7   C1   105.65  3.000
 CCX  H8    C8   N9   120.28  3.000
 CCX  H8    C8   C7   129.36  3.000
 CCX  N9    C8   C7   110.36  3.000
 CCX  HN9   N9   C8   124.85  3.000
 CCX  HN9   N9   C2   125.71  3.000
 CCX  C8    N9   C2   109.44  3.000
 CCX  H10A  C10  H10  106.27  3.000
 CCX  H10A  C10  C13  109.23  3.000
 CCX  H10   C10  C13  109.06  3.000
 CCX  H10A  C10  C7   109.52  3.000
 CCX  H10   C10  C7   109.58  3.000
 CCX  C13   C10  C7   112.95  3.000
 CCX  N12   C11  C5   180.00  3.000
 CCX  H13A  C13  H13  106.31  3.000
 CCX  H13A  C13  C14  109.67  3.000
 CCX  H13   C13  C14  109.81  3.000
 CCX  H13A  C13  C10  108.77  3.000
 CCX  H13   C13  C10  109.68  3.000
 CCX  C14   C13  C10  112.40  3.000
 CCX  H14A  C14  H14  106.56  3.000
 CCX  H14A  C14  C15  109.31  3.000
 CCX  H14   C14  C15  110.59  3.000
 CCX  H14A  C14  C13  110.00  3.000
 CCX  H14   C14  C13  108.46  3.000
 CCX  C15   C14  C13  111.79  3.000
 CCX  H15A  C15  H15  106.10  3.000
 CCX  H15A  C15  N20  111.32  3.000
 CCX  H15   C15  N20  107.45  3.000
 CCX  H15A  C15  C14  109.02  3.000
 CCX  H15   C15  C14  108.40  3.000
 CCX  N20   C15  C14  114.18  3.000
 CCX  H16A  C16  H16  107.54  3.000
 CCX  H16A  C16  C18  109.23  3.000
 CCX  H16   C16  C18  109.49  3.000
 CCX  H16A  C16  C17  109.75  3.000
 CCX  H16   C16  C17  110.42  3.000
 CCX  C18   C16  C17  110.35  3.000
 CCX  H17   C17  N22  107.86  3.000
 CCX  H17   C17  C19  108.56  3.000
 CCX  N22   C17  C19  112.35  3.000
 CCX  H17   C17  C16  108.47  3.000
 CCX  N22   C17  C16  110.09  3.000
 CCX  C19   C17  C16  109.41  3.000
 CCX  H18A  C18  H18  106.65  3.000
 CCX  H18A  C18  N20  108.75  3.000
 CCX  H18   C18  N20  111.30  3.000
 CCX  H18A  C18  C16  109.16  3.000
 CCX  H18   C18  C16  109.08  3.000
 CCX  N20   C18  C16  111.75  3.000
 CCX  H19A  C19  H19  107.56  3.000
 CCX  H19A  C19  C21  109.41  3.000
 CCX  H19   C19  C21  109.64  3.000
 CCX  H19A  C19  C17  110.31  3.000
 CCX  H19   C19  C17  109.29  3.000
 CCX  C21   C19  C17  110.58  3.000
 CCX  C21   N20  C18  110.54  3.000
 CCX  C21   N20  C15  112.45  3.000
 CCX  C18   N20  C15  110.54  3.000
 CCX  H21A  C21  H21  106.63  3.000
 CCX  H21A  C21  N20  111.07  3.000
 CCX  H21   C21  N20  109.54  3.000
 CCX  H21A  C21  C19  109.34  3.000
 CCX  H21   C21  C19  108.67  3.000
 CCX  N20   C21  C19  111.44  3.000
 CCX  C29   C24  C28  116.06  3.000
 CCX  C29   C24  C23  124.75  3.000
 CCX  C28   C24  C23  119.20  3.000
 CCX  H25   C25  C27  120.84  3.000
 CCX  H25   C25  C26  120.94  3.000
 CCX  C27   C25  C26  118.22  3.000
 CCX  C30   C26  C28  106.21  3.000
 CCX  C30   C26  C25  133.64  3.000
 CCX  C28   C26  C25  120.15  3.000
 CCX  H27   C27  C29  118.95  3.000
 CCX  H27   C27  C25  119.90  3.000
 CCX  C29   C27  C25  121.15  3.000
 CCX  N32   C28  C26  107.26  3.000
 CCX  N32   C28  C24  130.60  3.000
 CCX  C26   C28  C24  122.14  3.000
 CCX  H29   C29  C27  116.87  3.000
 CCX  H29   C29  C24  120.85  3.000
 CCX  C27   C29  C24  122.29  3.000
 CCX  C33   C30  C31  126.31  3.000
 CCX  C33   C30  C26  126.75  3.000
 CCX  C31   C30  C26  106.94  3.000
 CCX  H31   C31  N32  121.43  3.000
 CCX  H31   C31  C30  129.45  3.000
 CCX  N32   C31  C30  109.11  3.000
 CCX  HN32  N32  C31  125.92  3.000
 CCX  HN32  N32  C28  123.61  3.000
 CCX  C31   N32  C28  110.47  3.000
 CCX  N34   C33  C30  180.00  3.000
 CCX  HN22  N22  C23  119.69  3.000
 CCX  HN22  N22  C17  116.57  3.000
 CCX  C23   N22  C17  123.56  3.000
 CCX  O35   C23  C24  120.05  3.000
 CCX  O35   C23  N22  122.37  3.000
 CCX  C24   C23  N22  117.58  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
 CCX  CONST_01  C6    C4   C2   C1      0.00   0.0  0
 CCX  CONST_02  C8    N9   C2   C1      0.00   0.0  0
 CCX  CONST_03  C6    C5   C3   C1      0.00   0.0  0
 CCX  CONST_04  N9    C8   C7   C1      0.00   0.0  0
 CCX  CONST_05  C5    C3   C1   C2      0.00   0.0  0
 CCX  CONST_06  C8    C7   C1   C2      0.00   0.0  0
 CCX  CONST_07  C5    C6   C4   C2      0.00   0.0  0
 CCX  CONST_08  C7    C8   N9   C2      0.00   0.0  0
 CCX  CONST_09  C4    C2   C1   C3      0.00   0.0  0
 CCX  CONST_10  N9    C2   C1   C3    180.00   0.0  0
 CCX  CONST_11  C8    C7   C1   C3    180.00   0.0  0
 CCX  CONST_12  C4    C6   C5   C3      0.00   0.0  0
 CCX  CONST_13  C7    C1   C2   C4    180.00   0.0  0
 CCX  CONST_14  C8    N9   C2   C4    180.00   0.0  0
 CCX  CONST_15  C7    C1   C3   C5    180.00   0.0  0
 CCX  CONST_16  N9    C2   C4   C6    180.00   0.0  0
 CCX  CONST_17  N9    C2   C1   C7      0.00   0.0  0
 CCX  CONST_18  C25   C26  C28  C24     0.00   0.0  0
 CCX  CONST_19  C30   C26  C28  C24   180.00   0.0  0
 CCX  CONST_20  C31   N32  C28  C24   180.00   0.0  0
 CCX  CONST_21  C25   C27  C29  C24     0.00   0.0  0
 CCX  CONST_22  N32   C28  C26  C25   180.00   0.0  0
 CCX  CONST_23  C31   C30  C26  C25   180.00   0.0  0
 CCX  CONST_24  C29   C27  C25  C26     0.00   0.0  0
 CCX  CONST_25  C29   C24  C28  C26     0.00   0.0  0
 CCX  CONST_26  C31   N32  C28  C26     0.00   0.0  0
 CCX  CONST_27  N32   C31  C30  C26     0.00   0.0  0
 CCX  CONST_28  C28   C26  C25  C27     0.00   0.0  0
 CCX  CONST_29  C30   C26  C25  C27   180.00   0.0  0
 CCX  CONST_30  C28   C24  C29  C27     0.00   0.0  0
 CCX  CONST_31  C31   C30  C26  C28     0.00   0.0  0
 CCX  CONST_32  C30   C31  N32  C28     0.00   0.0  0
 CCX  CONST_33  N32   C28  C24  C29   180.00   0.0  0
 CCX  CONST_34  N32   C28  C26  C30     0.00   0.0  0
 CCX  CONST_35  C11   C5   C3   C1    180.00   0.0  0
 CCX  CONST_36  C10   C7   C1   C2    180.00   0.0  0
 CCX  CONST_37  C10   C7   C1   C3      0.00   0.0  0
 CCX  CONST_38  C11   C5   C6   C4    180.00   0.0  0
 CCX  CONST_39  C10   C7   C8   N9    180.00   0.0  0
 CCX  CONST_40  C26   C28  C24  C23   180.00   0.0  0
 CCX  CONST_41  N32   C28  C24  C23     0.00   0.0  0
 CCX  CONST_42  C27   C29  C24  C23   180.00   0.0  0
 CCX  CONST_43  C33   C30  C26  C25     0.00   0.0  0
 CCX  CONST_44  C33   C30  C26  C28   180.00   0.0  0
 CCX  CONST_45  C33   C30  C31  N32   180.00   0.0  0
 CCX  CONST_46  H4    C4   C2   C1    180.00   0.0  0
 CCX  CONST_47  HN9   N9   C2   C1    180.00   0.0  0
 CCX  CONST_48  H8    C8   C7   C1    180.00   0.0  0
 CCX  CONST_49  H3    C3   C1   C2    180.00   0.0  0
 CCX  CONST_50  H6    C6   C4   C2    180.00   0.0  0
 CCX  CONST_51  HN32  N32  C28  C24     0.00   0.0  0
 CCX  CONST_52  H27   C27  C29  C24   180.00   0.0  0
 CCX  CONST_53  H29   C29  C27  C25   180.00   0.0  0
 CCX  CONST_54  H31   C31  C30  C26   180.00   0.0  0
 CCX  CONST_55  H25   C25  C26  C28   180.00   0.0  0
 CCX  CONST_56  C24   C23  N22  C17   180.00   0.0  0
 CCX  CONST_57  O35   C23  N22  C17     0.00   0.0  0
 CCX  CONST_58  HN22  N22  C23  C24     0.00   0.0  0
 CCX  Var_01    C21   N20  C18  C16    59.48  30.0  1
 CCX  Var_02    N20   C18  C16  C17   -57.33  30.0  1
 CCX  Var_03    N20   C21  C19  C17    57.21  30.0  1
 CCX  Var_04    C19   C21  N20  C18   -59.28  30.0  1
 CCX  Var_05    C13   C10  C7   C1     75.43  30.0  2
 CCX  Var_06    C18   N20  C15  C14   170.12  30.0  3
 CCX  Var_07    C28   C24  C23  N22   177.38  30.0  2
 CCX  Var_08    C14   C13  C10  C7   -178.68  30.0  3
 CCX  Var_09    N20   C15  C14  C13  -173.10  30.0  3
 CCX  Var_10    C15   C14  C13  C10  -172.96  30.0  3

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
 CCX  chir_01  C17  C16  C19  N22  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
 CCX  plan-1  C1    0.020
 CCX  plan-1  C2    0.020
 CCX  plan-1  C3    0.020
 CCX  plan-1  C4    0.020
 CCX  plan-1  C5    0.020
 CCX  plan-1  C6    0.020
 CCX  plan-1  C7    0.020
 CCX  plan-1  C8    0.020
 CCX  plan-1  N9    0.020
 CCX  plan-1  C10   0.020
 CCX  plan-1  C11   0.020
 CCX  plan-1  N12   0.020
 CCX  plan-1  H3    0.020
 CCX  plan-1  H4    0.020
 CCX  plan-1  H6    0.020
 CCX  plan-1  H8    0.020
 CCX  plan-1  HN9   0.020
 CCX  plan-2  C24   0.020
 CCX  plan-2  C25   0.020
 CCX  plan-2  C26   0.020
 CCX  plan-2  C27   0.020
 CCX  plan-2  C28   0.020
 CCX  plan-2  C29   0.020
 CCX  plan-2  C30   0.020
 CCX  plan-2  C31   0.020
 CCX  plan-2  N32   0.020
 CCX  plan-2  C33   0.020
 CCX  plan-2  N34   0.020
 CCX  plan-2  H25   0.020
 CCX  plan-2  H27   0.020
 CCX  plan-2  H29   0.020
 CCX  plan-2  H31   0.020
 CCX  plan-2  HN32  0.020
 CCX  plan-2  C23   0.020
 CCX  plan-3  C17   0.020
 CCX  plan-3  C24   0.020
 CCX  plan-3  O35   0.020
 CCX  plan-3  HN22  0.020
 CCX  plan-3  N22   0.020
 CCX  plan-3  C23   0.020

