# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 13:17:48 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
#
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
 909  909  "N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide"
  ligand  65  35  .  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_909
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
 909  C1   C  CR16  0  -0.334   4.6951   8.4160   0.6203
 909  C11  C  CH2   0  -0.281   1.2352   6.3242  -3.2843
 909  C12  C  CH2   0  -0.355   1.6961   7.7746  -3.2201
 909  C15  C  CR5   0   0.394   7.5631   6.9131  -0.7201
 909  C17  C  CR5   0   0.283   8.9394   6.4746  -0.8104
 909  C18  C  CR5   0  -0.000  10.0672   6.9783  -0.2061
 909  C19  C  CR5   0  -0.125  11.1678   6.1741  -0.6452
 909  C2   C  CR56  0   0.107   5.7312   7.7764  -0.0599
 909  C20  C  CR5   0   0.352  10.6494   5.2009  -1.5012
 909  C22  C  CH3   0  -0.727  11.2945   4.0918  -2.2512
 909  C23  C  C     0   0.291  12.5969   6.3050  -0.3606
 909  C24  C  CH3   0  -0.795  13.0930   7.4872   0.4304
 909  C25  C  CR6   0  -0.022  10.0881   8.1368   0.7032
 909  C26  C  CR16  0  -0.277   9.9889   9.4366   0.2154
 909  C27  C  CR16  0  -0.337  10.0229  10.5211   1.0719
 909  C28  C  CR6   0   0.358  10.1554  10.3428   2.4519
 909  C29  C  CR16  0  -0.307  10.2446   9.0420   2.9513
 909  C3   C  CR56  0   0.376   5.4768   7.2728  -1.3407
 909  C30  C  CR16  0  -0.284  10.2090   7.9660   2.0769
 909  C34  C  CH3   0  -0.781  10.3184  13.0400   5.0880
 909  C4   C  CR16  0  -0.445   4.2394   7.3542  -1.9697
 909  C5   C  CR6   0   0.352   3.2067   8.0021  -1.2895
 909  C6   C  CR16  0  -0.337   3.4677   8.5280   0.0042
 909  C8   C  CH2   0  -0.342   0.7586   8.0088  -1.0543
 909  C9   C  CH2   0  -0.274   0.2971   6.5588  -1.0992
 909  N10  N  NT    0  -0.408   0.0501   6.1425  -2.4664
 909  N14  N  NR15  0  -0.720   6.6651   6.7242  -1.7369
 909  N16  N  N     0  -0.469   7.0328   7.5319   0.3013
 909  N21  N  NR15  0  -0.690   9.3263   5.4103  -1.5869
 909  N31  N  NH1   0  -0.734  10.1844  11.4977   3.2390
 909  N7   N  NT    0  -0.499   1.9528   8.2123  -1.8614
 909  O33  O  O     0  -0.465  10.5513  10.6762   5.3280
 909  O35  O  O     0  -0.420  13.3899   5.4711  -0.7677
 909  H1   H  HCR6  0   0.248   4.8511   8.8359   1.6061
 909  H2   H  HCH2  0   0.237   0.9964   6.0670  -4.3197
 909  H3   H  HCH2  0   0.196   2.0534   5.6545  -2.9664
 909  H4   H  HCH2  0   0.256   2.5713   7.9348  -3.8482
 909  H5   H  HCH2  0   0.252   0.9025   8.4099  -3.6249
 909  H6   H  HCH3  0   0.231  -1.3505   4.6860  -1.9446
 909  H7   H  HCH3  0   0.231  -0.6646   4.5152  -3.5612
 909  H8   H  HCH3  0   0.190   0.2890   4.0468  -2.1446
 909  H9   H  HCH3  0   0.258  12.0752   4.4639  -2.9129
 909  H10  H  HCH3  0   0.258  11.7604   3.3743  -1.5772
 909  H11  H  HCH3  0   0.248  10.5613   3.5611  -2.8577
 909  H12  H  HCH3  0   0.259  14.1800   7.5250   0.3902
 909  H13  H  HCH3  0   0.259  12.6857   8.4278   0.0615
 909  H14  H  HCH3  0   0.266  12.7887   7.4027   1.4746
 909  H15  H  HCR6  0   0.247   9.8907   9.6054  -0.8496
 909  H16  H  HCR6  0   0.267   9.9507  11.5222   0.6626
 909  H17  H  HCR6  0   0.279  10.3406   8.8587   4.0080
 909  H18  H  HCR6  0   0.250  10.2799   6.9643   2.4829
 909  H19  H  HCH3  0   0.268  11.1018  13.1916   5.8282
 909  H20  H  HCH3  0   0.255  10.4242  13.7910   4.3074
 909  H21  H  HCH3  0   0.273   9.3612  13.2033   5.5858
 909  H22  H  HCR6  0   0.266   4.1043   6.9161  -2.9483
 909  H23  H  HCR6  0   0.256   2.6872   9.0649   0.5254
 909  H24  H  HCH2  0   0.258   0.9237   8.3077  -0.0224
 909  H25  H  HCH2  0   0.237  -0.0336   8.6517  -1.4483
 909  H26  H  HCH2  0   0.237  -0.6272   6.4597  -0.5237
 909  H27  H  HCH2  0   0.190   1.0539   5.9220  -0.6062
 909  H29  H  HNR5  0   0.417   6.8573   6.3377  -2.6481
 909  H31  H  HNR5  0   0.419   8.7024   4.8092  -2.1056
 909  H32  H  HNH1  0   0.415  10.0604  12.3592   2.7287
 909  C13  C  CH3   0  -0.513  -0.4341   4.7834  -2.5288
 909  C32  C  C     0   0.509  10.3738  11.6207   4.5798

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
 909  C12  C11  single    1.523  0.020  1.523
 909  C12  N7   single    1.450  0.020  1.450
 909  C11  N10  single    1.451  0.020  1.451
 909  C22  C20  single    1.486  0.020  1.486
 909  N10  C13  single    1.444  0.020  1.444
 909  N10  C9   single    1.450  0.020  1.450
 909  N7   C5   single    1.394  0.020  1.394
 909  N7   C8   single    1.456  0.020  1.456
 909  C4   C5   aromatic  1.396  0.020  1.396
 909  C4   C3   aromatic  1.390  0.020  1.390
 909  N14  C3   aromatic  1.368  0.020  1.368
 909  N14  C15  aromatic  1.370  0.020  1.370
 909  N21  C20  aromatic  1.342  0.020  1.342
 909  N21  C17  aromatic  1.373  0.020  1.373
 909  C20  C19  aromatic  1.396  0.020  1.396
 909  C5   C6   aromatic  1.421  0.020  1.421
 909  C3   C2   aromatic  1.400  0.020  1.400
 909  C8   C9   single    1.522  0.020  1.522
 909  C17  C15  single    1.447  0.020  1.447
 909  C17  C18  aromatic  1.375  0.020  1.375
 909  C15  N16  aromatic  1.307  0.020  1.307
 909  C19  C23  single    1.463  0.020  1.463
 909  C19  C18  aromatic  1.432  0.020  1.432
 909  C6   C1   aromatic  1.378  0.020  1.378
 909  O35  C23  double    1.221  0.020  1.221
 909  C2   N16  aromatic  1.373  0.020  1.373
 909  C2   C1   aromatic  1.395  0.020  1.395
 909  C23  C24  single    1.507  0.020  1.507
 909  C18  C25  single    1.473  0.020  1.473
 909  C26  C25  aromatic  1.392  0.020  1.392
 909  C26  C27  aromatic  1.382  0.020  1.382
 909  C25  C30  aromatic  1.390  0.020  1.390
 909  C27  C28  aromatic  1.398  0.020  1.398
 909  C30  C29  aromatic  1.387  0.020  1.387
 909  C28  C29  aromatic  1.396  0.020  1.396
 909  C28  N31  single    1.398  0.020  1.398
 909  N31  C32  single    1.360  0.020  1.360
 909  C32  O33  double    1.218  0.020  1.218
 909  C32  C34  single    1.509  0.020  1.509
 909  C1   H1   single    0.930  0.020  1.080
 909  C11  H2   single    0.970  0.020  1.090
 909  C11  H3   single    0.970  0.020  1.090
 909  C12  H4   single    0.970  0.020  1.090
 909  C12  H5   single    0.970  0.020  1.090
 909  C13  H6   single    0.970  0.020  1.090
 909  C13  H7   single    0.970  0.020  1.090
 909  C13  H8   single    0.970  0.020  1.090
 909  C22  H9   single    0.970  0.020  1.090
 909  C22  H10  single    0.970  0.020  1.090
 909  C22  H11  single    0.970  0.020  1.090
 909  C24  H12  single    0.970  0.020  1.090
 909  C24  H13  single    0.970  0.020  1.090
 909  C24  H14  single    0.970  0.020  1.090
 909  C26  H15  single    0.930  0.020  1.080
 909  C27  H16  single    0.930  0.020  1.080
 909  C29  H17  single    0.930  0.020  1.080
 909  C30  H18  single    0.930  0.020  1.080
 909  C34  H19  single    0.970  0.020  1.090
 909  C34  H20  single    0.970  0.020  1.090
 909  C34  H21  single    0.970  0.020  1.090
 909  C4   H22  single    0.930  0.020  1.080
 909  C6   H23  single    0.930  0.020  1.080
 909  C8   H24  single    0.970  0.020  1.090
 909  C8   H25  single    0.970  0.020  1.090
 909  C9   H26  single    0.970  0.020  1.090
 909  C9   H27  single    0.970  0.020  1.090
 909  N14  H29  single    0.860  0.020  1.020
 909  N21  H31  single    0.860  0.020  1.020
 909  N31  H32  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
 909  H1   C1   C6   120.26  3.000
 909  H1   C1   C2   120.98  3.000
 909  C6   C1   C2   118.75  3.000
 909  H3   C11  H2   106.98  3.000
 909  H3   C11  N10  111.53  3.000
 909  H2   C11  N10  109.02  3.000
 909  H3   C11  C12  109.95  3.000
 909  H2   C11  C12  109.27  3.000
 909  N10  C11  C12  110.03  3.000
 909  H5   C12  H4   106.50  3.000
 909  H5   C12  N7   107.44  3.000
 909  H4   C12  N7   110.71  3.000
 909  H5   C12  C11  108.52  3.000
 909  H4   C12  C11  111.03  3.000
 909  N7   C12  C11  112.36  3.000
 909  N16  C15  N14  112.31  3.000
 909  N16  C15  C17  125.32  3.000
 909  N14  C15  C17  122.37  3.000
 909  N21  C17  C18  107.54  3.000
 909  C18  C17  C15  129.91  3.000
 909  N21  C17  C15  122.55  3.000
 909  C25  C18  C19  128.32  3.000
 909  C25  C18  C17  124.83  3.000
 909  C19  C18  C17  106.85  3.000
 909  C23  C19  C20  122.98  3.000
 909  C23  C19  C18  129.86  3.000
 909  C20  C19  C18  107.10  3.000
 909  N16  C2   C3   110.43  3.000
 909  N16  C2   C1   131.12  3.000
 909  C3   C2   C1   118.44  3.000
 909  N21  C20  C22  120.80  3.000
 909  N21  C20  C19  107.24  3.000
 909  C22  C20  C19  131.96  3.000
 909  H11  C22  H10  108.15  3.000
 909  H11  C22  H9   108.10  3.000
 909  H10  C22  H9   107.13  3.000
 909  H11  C22  C20  110.63  3.000
 909  H10  C22  C20  111.41  3.000
 909  H9   C22  C20  111.28  3.000
 909  O35  C23  C24  119.82  3.000
 909  C24  C23  C19  119.60  3.000
 909  O35  C23  C19  120.58  3.000
 909  H14  C24  H13  106.66  3.000
 909  H14  C24  H12  108.46  3.000
 909  H13  C24  H12  109.33  3.000
 909  H14  C24  C23  110.48  3.000
 909  H13  C24  C23  112.13  3.000
 909  H12  C24  C23  109.67  3.000
 909  C30  C25  C26  117.87  3.000
 909  C30  C25  C18  120.99  3.000
 909  C26  C25  C18  121.14  3.000
 909  H15  C26  C27  119.30  3.000
 909  H15  C26  C25  119.79  3.000
 909  C27  C26  C25  120.91  3.000
 909  H16  C27  C28  119.80  3.000
 909  H16  C27  C26  119.28  3.000
 909  C28  C27  C26  120.93  3.000
 909  N31  C28  C29  124.54  3.000
 909  N31  C28  C27  116.90  3.000
 909  C29  C28  C27  118.56  3.000
 909  H17  C29  C30  119.27  3.000
 909  H17  C29  C28  121.02  3.000
 909  C30  C29  C28  119.71  3.000
 909  N14  C3   C4   131.74  3.000
 909  N14  C3   C2   104.57  3.000
 909  C4   C3   C2   123.69  3.000
 909  H18  C30  C29  118.65  3.000
 909  H18  C30  C25  119.33  3.000
 909  C29  C30  C25  122.01  3.000
 909  H21  C34  H20  108.01  3.000
 909  H21  C34  H19  107.47  3.000
 909  H20  C34  H19  108.77  3.000
 909  H21  C34  C32  109.07  3.000
 909  H20  C34  C32  113.83  3.000
 909  H19  C34  C32  109.50  3.000
 909  H22  C4   C5   122.47  3.000
 909  H22  C4   C3   119.81  3.000
 909  C5   C4   C3   117.71  3.000
 909  N7   C5   C6   118.88  3.000
 909  C6   C5   C4   118.66  3.000
 909  N7   C5   C4   122.37  3.000
 909  H23  C6   C5   119.35  3.000
 909  H23  C6   C1   117.90  3.000
 909  C5   C6   C1   122.73  3.000
 909  H25  C8   H24  106.88  3.000
 909  H25  C8   N7   108.20  3.000
 909  H24  C8   N7   111.31  3.000
 909  H25  C8   C9   109.25  3.000
 909  H24  C8   C9   109.63  3.000
 909  N7   C8   C9   111.44  3.000
 909  H27  C9   H26  106.97  3.000
 909  H27  C9   N10  111.83  3.000
 909  H26  C9   N10  109.04  3.000
 909  H27  C9   C8   109.15  3.000
 909  H26  C9   C8   109.09  3.000
 909  N10  C9   C8   110.66  3.000
 909  C9   N10  C13  111.59  3.000
 909  C9   N10  C11  110.87  3.000
 909  C13  N10  C11  111.55  3.000
 909  H29  N14  C3   125.54  3.000
 909  H29  N14  C15  126.78  3.000
 909  C3   N14  C15  107.42  3.000
 909  C2   N16  C15  105.27  3.000
 909  H31  N21  C20  123.30  3.000
 909  H31  N21  C17  125.30  3.000
 909  C20  N21  C17  111.25  3.000
 909  H32  N31  C32  116.02  3.000
 909  H32  N31  C28  114.71  3.000
 909  C32  N31  C28  129.26  3.000
 909  C8   N7   C5   119.30  3.000
 909  C8   N7   C12  109.39  3.000
 909  C5   N7   C12  119.87  3.000
 909  H8   C13  H7   107.72  3.000
 909  H8   C13  H6   107.75  3.000
 909  H7   C13  H6   107.89  3.000
 909  H8   C13  N10  113.22  3.000
 909  H7   C13  N10  110.06  3.000
 909  H6   C13  N10  110.02  3.000
 909  O33  C32  N31  123.78  3.000
 909  O33  C32  C34  121.87  3.000
 909  N31  C32  C34  114.34  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
 909  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 909  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 909  CONST_03  N14  C3   C2   C1    180.00   0.0  0
 909  CONST_04  C15  N16  C2   C1    180.00   0.0  0
 909  CONST_05  C4   C3   N14  C15   180.00   0.0  0
 909  CONST_06  C2   C3   N14  C15     0.00   0.0  0
 909  CONST_07  C20  N21  C17  C15   180.00   0.0  0
 909  CONST_08  C19  C18  C17  C15   180.00   0.0  0
 909  CONST_09  C25  C18  C17  C15     0.00   0.0  0
 909  CONST_10  C3   C2   N16  C15     0.00   0.0  0
 909  CONST_11  C19  C20  N21  C17     0.00   0.0  0
 909  CONST_12  C3   N14  C15  C17   180.00   0.0  0
 909  CONST_13  C2   N16  C15  C17   180.00   0.0  0
 909  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 909  CONST_17  C20  N21  C17  C18     0.00   0.0  0
 909  CONST_20  N21  C20  C19  C18     0.00   0.0  0
 909  CONST_21  C27  C26  C25  C18   180.00   0.0  0
 909  CONST_22  C29  C30  C25  C18   180.00   0.0  0
 909  CONST_23  N21  C17  C18  C19     0.00   0.0  0
 909  CONST_26  C5   C4   C3   C2      0.00   0.0  0
 909  CONST_27  N14  C15  N16  C2      0.00   0.0  0
 909  CONST_28  C5   C6   C1   C2      0.00   0.0  0
 909  CONST_29  C25  C18  C19  C20   180.00   0.0  0
 909  CONST_30  N21  C17  C18  C25   180.00   0.0  0
 909  CONST_31  C28  C27  C26  C25     0.00   0.0  0
 909  CONST_32  C28  C29  C30  C25     0.00   0.0  0
 909  CONST_33  C29  C30  C25  C26     0.00   0.0  0
 909  CONST_34  C29  C28  C27  C26     0.00   0.0  0
 909  CONST_35  C30  C25  C26  C27     0.00   0.0  0
 909  CONST_36  C30  C29  C28  C27     0.00   0.0  0
 909  CONST_37  C6   C5   C4   C3      0.00   0.0  0
 909  CONST_38  N16  C15  N14  C3      0.00   0.0  0
 909  CONST_39  C6   C1   C2   C3      0.00   0.0  0
 909  CONST_40  N16  C2   C3   C4    180.00   0.0  0
 909  CONST_41  N14  C3   C4   C5    180.00   0.0  0
 909  CONST_42  N16  C2   C1   C6    180.00   0.0  0
 909  CONST_43  N16  C2   C3   N14     0.00   0.0  0
 909  CONST_46  N7   C5   C6   C1    180.00   0.0  0
 909  CONST_47  N7   C5   C4   C3    180.00   0.0  0
 909  CONST_48  C22  C20  N21  C17   180.00   0.0  0
 909  CONST_49  C23  C19  C18  C17   180.00   0.0  0
 909  CONST_50  C22  C20  C19  C18   180.00   0.0  0
 909  CONST_51  N21  C20  C19  C23   180.00   0.0  0
 909  CONST_52  C25  C18  C19  C23     0.00   0.0  0
 909  CONST_53  N31  C28  C27  C26   180.00   0.0  0
 909  CONST_54  N31  C28  C29  C30   180.00   0.0  0
 909  CONST_55  H31  N21  C17  C15     0.00   0.0  0
 909  CONST_56  H29  N14  C15  C17     0.00   0.0  0
 909  CONST_57  H31  N21  C17  C18   180.00   0.0  0
 909  CONST_58  H15  C26  C25  C18     0.00   0.0  0
 909  CONST_59  H18  C30  C25  C18     0.00   0.0  0
 909  CONST_60  H31  N21  C20  C19   180.00   0.0  0
 909  CONST_61  H22  C4   C3   C2    180.00   0.0  0
 909  CONST_62  H29  N14  C3   C2    180.00   0.0  0
 909  CONST_63  H23  C6   C1   C2    180.00   0.0  0
 909  CONST_64  H16  C27  C26  C25   180.00   0.0  0
 909  CONST_65  H17  C29  C30  C25   180.00   0.0  0
 909  CONST_66  H18  C30  C25  C26   180.00   0.0  0
 909  CONST_67  H17  C29  C28  C27   180.00   0.0  0
 909  CONST_68  H15  C26  C27  C28   180.00   0.0  0
 909  CONST_69  H18  C30  C29  C28   180.00   0.0  0
 909  CONST_70  H16  C27  C28  C29   180.00   0.0  0
 909  CONST_71  H1   C1   C2   C3    180.00   0.0  0
 909  CONST_72  H15  C26  C25  C30   180.00   0.0  0
 909  CONST_73  H23  C6   C5   C4    180.00   0.0  0
 909  CONST_74  H29  N14  C3   C4      0.00   0.0  0
 909  CONST_75  H1   C1   C6   C5    180.00   0.0  0
 909  CONST_76  H22  C4   C5   C6    180.00   0.0  0
 909  CONST_77  H22  C4   C3   N14     0.00   0.0  0
 909  CONST_78  H29  N14  C15  N16   180.00   0.0  0
 909  CONST_79  H1   C1   C2   N16     0.00   0.0  0
 909  CONST_80  H22  C4   C5   N7      0.00   0.0  0
 909  CONST_81  H23  C6   C5   N7      0.00   0.0  0
 909  CONST_82  C32  N31  C28  C27   180.00   0.0  0
 909  CONST_83  C32  N31  C28  C29     0.00   0.0  0
 909  CONST_84  H32  N31  C28  C27     0.00   0.0  0
 909  CONST_85  H32  N31  C28  C29   180.00   0.0  0
 909  CONST_86  O33  C32  N31  C28     0.00   0.0  0
 909  CONST_87  C34  C32  N31  C28   180.00   0.0  0
 909  CONST_88  H32  N31  C32  C34     0.00   0.0  0
 909  CONST_89  H32  N31  C32  O33   180.00   0.0  0
 909  Var_01    C5   N7   C12  C11    86.89  30.0  1
 909  Var_02    C8   N7   C12  C11   -56.28  30.0  1
 909  Var_03    C8   C9   N10  C11    57.03  30.0  1
 909  Var_04    C9   N10  C11  C12   -56.34  30.0  1
 909  Var_05    C4   C5   N7   C12    -1.26  30.0  2
 909  Var_06    C6   C5   N7   C12   175.30  30.0  2
 909  Var_07    C9   C8   N7   C12    56.07  30.0  1
 909  Var_08    C8   N7   C5   C4    138.32  30.0  1
 909  Var_09    C9   C8   N7   C5    -87.34  30.0  1
 909  Var_10    C8   N7   C5   C6    -45.12  30.0  1
 909  Var_11    N7   C12  C11  N10    56.79  30.0  1
 909  Var_12    N7   C8   C9   N10   -57.20  30.0  1
 909  Var_13    C13  N10  C11  C12   178.64  30.0  1
 909  Var_14    C8   C9   N10  C13  -177.98  30.0  1
 909  Var_15    H26  C9   N10  C11   177.02  30.0  1
 909  Var_16    H27  C9   N10  C11   -64.90  30.0  1
 909  Var_17    H24  C8   N7   C12   178.79  30.0  1
 909  Var_18    H25  C8   N7   C12   -64.06  30.0  1
 909  Var_19    H4   C12  N7   C5    -37.89  30.0  1
 909  Var_20    H5   C12  N7   C5   -153.81  30.0  1
 909  Var_21    H24  C8   N7   C5     35.38  30.0  1
 909  Var_22    H25  C8   N7   C5    152.53  30.0  1
 909  Var_23    H4   C12  N7   C8    178.94  30.0  1
 909  Var_24    H5   C12  N7   C8     63.02  30.0  1
 909  Var_25    H2   C11  N10  C9   -176.15  30.0  1
 909  Var_26    H3   C11  N10  C9     65.95  30.0  1
 909  Var_27    H4   C12  C11  N10  -178.61  30.0  1
 909  Var_28    H5   C12  C11  N10   -61.88  30.0  1
 909  Var_29    H24  C8   C9   N10   179.12  30.0  1
 909  Var_30    H25  C8   C9   N10    62.31  30.0  1
 909  Var_31    H2   C11  C12  N7    176.45  30.0  1
 909  Var_32    H3   C11  C12  N7    -66.43  30.0  1
 909  Var_33    H26  C9   C8   N7   -177.16  30.0  1
 909  Var_34    H27  C9   C8   N7     66.27  30.0  1
 909  Var_35    O35  C23  C19  C18   175.86  30.0  2
 909  Var_36    C24  C23  C19  C18    -4.74  30.0  2
 909  Var_37    O35  C23  C19  C20    -7.27  30.0  2
 909  Var_38    C24  C23  C19  C20   172.13  30.0  2
 909  Var_39    H6   C13  N10  C11  -177.32  30.0  3
 909  Var_40    H7   C13  N10  C11   -58.55  30.0  3
 909  Var_41    H8   C13  N10  C11    62.06  30.0  3
 909  Var_42    H2   C11  N10  C13    58.82  30.0  1
 909  Var_43    H3   C11  N10  C13   -59.08  30.0  1
 909  Var_44    H26  C9   N10  C13   -57.98  30.0  1
 909  Var_45    H27  C9   N10  C13    60.10  30.0  1
 909  Var_46    H9   C22  C20  C19   -57.30  30.0  2
 909  Var_47    H10  C22  C20  C19    62.18  30.0  2
 909  Var_48    H11  C22  C20  C19  -177.49  30.0  2
 909  Var_49    H6   C13  N10  C9     58.07  30.0  3
 909  Var_50    H7   C13  N10  C9    176.83  30.0  3
 909  Var_51    H8   C13  N10  C9    -62.56  30.0  3
 909  Var_52    H9   C22  C20  N21   122.39  30.0  2
 909  Var_53    H10  C22  C20  N21  -118.13  30.0  2
 909  Var_54    H11  C22  C20  N21     2.20  30.0  2
 909  Var_55    H12  C24  C23  C19  -169.56  30.0  3
 909  Var_56    H13  C24  C23  C19   -47.91  30.0  3
 909  Var_57    H14  C24  C23  C19    70.93  30.0  3
 909  Var_58    H19  C34  C32  N31  -138.77  30.0  3
 909  Var_59    H20  C34  C32  N31   -16.80  30.0  3
 909  Var_60    H21  C34  C32  N31   103.88  30.0  3
 909  Var_61    H19  C34  C32  O33    42.43  30.0  3
 909  Var_62    H20  C34  C32  O33   164.40  30.0  3
 909  Var_63    H21  C34  C32  O33   -74.92  30.0  3
 909  Var_64    H12  C24  C23  O35     9.85  30.0  3
 909  Var_65    H13  C24  C23  O35   131.50  30.0  3
 909  Var_66    H14  C24  C23  O35  -109.66  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
 909  plan-1  C15  0.020
 909  plan-1  C17  0.020
 909  plan-1  C18  0.020
 909  plan-1  C19  0.020
 909  plan-1  C20  0.020
 909  plan-1  C22  0.020
 909  plan-1  C23  0.020
 909  plan-1  C25  0.020
 909  plan-1  N21  0.020
 909  plan-1  H31  0.020
 909  plan-2  C18  0.020
 909  plan-2  C25  0.020
 909  plan-2  C26  0.020
 909  plan-2  C27  0.020
 909  plan-2  C28  0.020
 909  plan-2  C29  0.020
 909  plan-2  C30  0.020
 909  plan-2  N31  0.020
 909  plan-2  H15  0.020
 909  plan-2  H16  0.020
 909  plan-2  H17  0.020
 909  plan-2  H18  0.020
 909  plan-3  C1   0.020
 909  plan-3  C15  0.020
 909  plan-3  C17  0.020
 909  plan-3  C2   0.020
 909  plan-3  C3   0.020
 909  plan-3  C4   0.020
 909  plan-3  C5   0.020
 909  plan-3  C6   0.020
 909  plan-3  N14  0.020
 909  plan-3  N16  0.020
 909  plan-3  N7   0.020
 909  plan-3  H1   0.020
 909  plan-3  H22  0.020
 909  plan-3  H23  0.020
 909  plan-3  H29  0.020
 909  plan-4  C19  0.020
 909  plan-4  C23  0.020
 909  plan-4  C24  0.020
 909  plan-4  O35  0.020
 909  plan-5  C28  0.020
 909  plan-5  C34  0.020
 909  plan-5  N31  0.020
 909  plan-5  O33  0.020
 909  plan-5  H32  0.020
 909  plan-5  C32  0.020

