# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:03:32 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CCCCC=C(CC\C=C(\CCC=O)C=O)C=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
 220  220  (3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde  ligand  39  19  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_220
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
 220  O1    O  O     0  -0.386   5.3700   1.1424  -1.4302
 220  C1    C  C1    0   0.172   5.3522   1.3319  -0.2393
 220  C2    C  CH2   0  -0.565   4.2107   0.9916   0.6634
 220  C3    C  CH2   0  -0.430   3.0598   0.2496   0.0060
 220  C4    C  CH2   0  -0.504   1.9860  -0.1302   1.0327
 220  C5    C  C1    0  -0.226   0.7944  -0.7350   0.3753
 220  C6    C  C     0   0.020   0.4936  -2.0378   0.2659
 220  C7    C  CH2   0  -0.519   1.3270  -3.1735   0.7763
 220  C8    C  CH2   0  -0.502   2.1778  -3.7892  -0.3498
 220  C9    C  C1    0  -0.225   3.0226  -4.9029   0.1596
 220  C10   C  C     0   0.013   4.3470  -4.8820   0.3721
 220  C11   C  CH2   0  -0.524   5.2538  -3.7101   0.1403
 220  C12   C  CH2   0  -0.557   5.5190  -2.9541   1.4372
 220  C13   C  C1    0   0.164   6.4143  -1.7663   1.3033
 220  O2    O  O     0  -0.380   6.8880  -1.3711   0.2662
 220  C14   C  C1    0   0.126   4.9294  -6.1133   0.9156
 220  O3    O  O     0  -0.400   6.1020  -6.2608   1.1819
 220  C15   C  C1    0   0.126  -0.7429  -2.3517  -0.4577
 220  O4    O  O     0  -0.401  -1.1656  -3.4710  -0.6478
 220  H1    H  H     0   0.205   6.2089   1.8072   0.2709
 220  H21   H  HCH2  0   0.284   3.8678   1.9378   1.1006
 220  H22   H  HCH2  0   0.261   4.6140   0.4373   1.5184
 220  H31   H  HCH2  0   0.234   3.4252  -0.6563  -0.4852
 220  H32   H  HCH2  0   0.249   2.6188   0.8679  -0.7787
 220  H41   H  HCH2  0   0.260   1.6685   0.7710   1.5640
 220  H42   H  HCH2  0   0.247   2.4161  -0.8018   1.7787
 220  H5    H  H     0   0.268   0.1122  -0.0250  -0.0874
 220  H71   H  HCH2  0   0.263   0.6844  -3.9435   1.2088
 220  H72   H  HCH2  0   0.255   1.9842  -2.8358   1.5791
 220  H81   H  HCH2  0   0.255   2.7836  -3.0089  -0.8112
 220  H82   H  HCH2  0   0.268   1.5154  -4.1801  -1.1255
 220  H9    H  H     0   0.270   2.4874  -5.8170   0.4077
 220  H111  H  HCH2  0   0.253   4.8201  -3.0358  -0.5986
 220  H112  H  HCH2  0   0.263   6.1998  -4.0564  -0.2804
 220  H121  H  HCH2  0   0.272   4.5858  -2.5980   1.8924
 220  H122  H  HCH2  0   0.286   5.9632  -3.6028   2.1999
 220  H13   H  H     0   0.217   6.6199  -1.2424   2.2543
 220  H14   H  H     0   0.194   4.2062  -6.9345   1.0726
 220  H15   H  H     0   0.194  -1.2928  -1.4686  -0.8320

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
 220  O1   C1    double  1.206  0.020  1.206
 220  C1   C2    single  1.495  0.020  1.495
 220  C1   H1    single  0.930  0.020  1.080
 220  C2   C3    single  1.519  0.020  1.519
 220  C2   H21   single  0.970  0.020  1.090
 220  C2   H22   single  0.970  0.020  1.090
 220  C3   C4    single  1.533  0.020  1.533
 220  C3   H31   single  0.970  0.020  1.090
 220  C3   H32   single  0.970  0.020  1.090
 220  C4   C5    single  1.489  0.020  1.489
 220  C4   H41   single  0.970  0.020  1.090
 220  C4   H42   single  0.970  0.020  1.090
 220  C5   C6    double  1.342  0.020  1.342
 220  C5   H5    single  0.930  0.020  1.080
 220  C6   C7    single  1.498  0.020  1.498
 220  C6   C15   single  1.467  0.020  1.467
 220  C7   C8    single  1.540  0.020  1.540
 220  C7   H71   single  0.970  0.020  1.090
 220  C7   H72   single  0.970  0.020  1.090
 220  C8   C9    single  1.488  0.020  1.488
 220  C8   H81   single  0.970  0.020  1.090
 220  C8   H82   single  0.970  0.020  1.090
 220  C9   C10   double  1.342  0.020  1.342
 220  C9   H9    single  0.930  0.020  1.080
 220  C10  C11   single  1.500  0.020  1.500
 220  C10  C14   single  1.467  0.020  1.467
 220  C11  C12   single  1.524  0.020  1.524
 220  C11  H111  single  0.970  0.020  1.090
 220  C11  H112  single  0.970  0.020  1.090
 220  C12  C13   single  1.493  0.020  1.493
 220  C12  H121  single  0.970  0.020  1.090
 220  C12  H122  single  0.970  0.020  1.090
 220  C13  O2    double  1.207  0.020  1.207
 220  C13  H13   single  0.930  0.020  1.080
 220  C14  O3    double  1.211  0.020  1.211
 220  C14  H14   single  0.930  0.020  1.080
 220  C15  O4    double  1.211  0.020  1.211
 220  C15  H15   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
 220  H1    C1   C2    114.29  3.000
 220  H1    C1   O1    120.81  3.000
 220  C2    C1   O1    124.88  3.000
 220  H22   C2   H21   103.90  3.000
 220  H22   C2   C3    111.68  3.000
 220  H21   C2   C3    110.91  3.000
 220  H22   C2   C1    107.78  3.000
 220  H21   C2   C1    106.44  3.000
 220  C3    C2   C1    115.37  3.000
 220  H32   C3   H31   106.34  3.000
 220  H32   C3   C4    109.79  3.000
 220  H31   C3   C4    109.24  3.000
 220  H32   C3   C2    109.90  3.000
 220  H31   C3   C2    110.24  3.000
 220  C4    C3   C2    111.21  3.000
 220  H42   C4   H41   106.82  3.000
 220  H42   C4   C5    111.53  3.000
 220  H41   C4   C5    108.47  3.000
 220  H42   C4   C3    109.51  3.000
 220  H41   C4   C3    108.94  3.000
 220  C5    C4   C3    111.43  3.000
 220  H5    C5   C6    117.28  3.000
 220  H5    C5   C4    115.12  3.000
 220  C6    C5   C4    127.57  3.000
 220  C15   C6   C7    118.35  3.000
 220  C15   C6   C5    115.92  3.000
 220  C7    C6   C5    125.70  3.000
 220  H72   C7   H71   106.33  3.000
 220  H72   C7   C8    109.21  3.000
 220  H71   C7   C8    109.43  3.000
 220  H72   C7   C6    110.56  3.000
 220  H71   C7   C6    110.00  3.000
 220  C8    C7   C6    111.18  3.000
 220  H82   C8   H81   107.00  3.000
 220  H82   C8   C9    108.64  3.000
 220  H81   C8   C9    111.42  3.000
 220  H82   C8   C7    109.11  3.000
 220  H81   C8   C7    109.29  3.000
 220  C9    C8   C7    111.27  3.000
 220  H9    C9   C10   117.56  3.000
 220  H9    C9   C8    115.32  3.000
 220  C10   C9   C8    127.10  3.000
 220  C14   C10  C11   118.24  3.000
 220  C14   C10  C9    115.96  3.000
 220  C11   C10  C9    125.77  3.000
 220  H112  C11  H111  106.25  3.000
 220  H112  C11  C12   109.54  3.000
 220  H111  C11  C12   109.81  3.000
 220  H112  C11  C10   109.61  3.000
 220  H111  C11  C10   110.33  3.000
 220  C12   C11  C10   111.17  3.000
 220  H122  C12  H121  104.37  3.000
 220  H122  C12  C13   106.88  3.000
 220  H121  C12  C13   106.79  3.000
 220  H122  C12  C11   111.66  3.000
 220  H121  C12  C11   111.46  3.000
 220  C13   C12  C11   114.99  3.000
 220  H13   C13  O2    120.75  3.000
 220  H13   C13  C12   114.30  3.000
 220  O2    C13  C12   124.95  3.000
 220  H14   C14  O3    120.77  3.000
 220  H14   C14  C10   114.61  3.000
 220  O3    C14  C10   124.61  3.000
 220  H15   C15  O4    120.75  3.000
 220  H15   C15  C6    114.55  3.000
 220  O4    C15  C6    124.70  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
 220  Var_01  C7   C6   C5   C4     -1.06   0.0  2
 220  Var_02  C11  C10  C9   C8      0.30   0.0  2
 220  Var_03  C3   C2   C1   O1      5.30  30.0  3
 220  Var_04  C4   C3   C2   C1    176.33  30.0  3
 220  Var_05  C5   C4   C3   C2    174.27  30.0  3
 220  Var_06  C6   C5   C4   C3     99.37  30.0  3
 220  Var_07  C8   C7   C6   C5    -98.60  30.0  3
 220  Var_08  O4   C15  C6   C5   -179.89  30.0  2
 220  Var_09  C9   C8   C7   C6    179.08  30.0  3
 220  Var_10  C10  C9   C8   C7   -105.98  30.0  3
 220  Var_11  C12  C11  C10  C9     97.83  30.0  3
 220  Var_12  O3   C14  C10  C9   -179.04  30.0  2
 220  Var_13  C13  C12  C11  C10  -179.95  30.0  3
 220  Var_14  O2   C13  C12  C11     1.98  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
 220  plan-1  O1   0.020
 220  plan-1  C1   0.020
 220  plan-1  C2   0.020
 220  plan-1  H1   0.020
 220  plan-2  C4   0.020
 220  plan-2  C5   0.020
 220  plan-2  C6   0.020
 220  plan-2  C7   0.020
 220  plan-2  C15  0.020
 220  plan-2  H5   0.020
 220  plan-3  C8   0.020
 220  plan-3  C9   0.020
 220  plan-3  C10  0.020
 220  plan-3  C11  0.020
 220  plan-3  C14  0.020
 220  plan-3  H9   0.020
 220  plan-4  C12  0.020
 220  plan-4  C13  0.020
 220  plan-4  O2   0.020
 220  plan-4  H13  0.020
 220  plan-5  C10  0.020
 220  plan-5  C14  0.020
 220  plan-5  O3   0.020
 220  plan-5  H14  0.020
 220  plan-6  C6   0.020
 220  plan-6  C15  0.020
 220  plan-6  O4   0.020
 220  plan-6  H15  0.020

