# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:58:19 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@H](N)[C@H](C)C(O)=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
 1ZN  1ZN  '(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid'  peptide  52  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1ZN
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
 1ZN  C1   C  CH3    0  -0.402  -2.1585  -0.6771   1.6933
 1ZN  O1   O  O2     0  -0.495  -2.6152   0.5957   1.3086
 1ZN  C2   C  CH1    0   0.092  -2.5755   0.8481  -0.0798
 1ZN  C3   C  CH2    0  -0.543  -4.0022   1.0287  -0.6066
 1ZN  C4   C  C      0   0.146  -4.8245  -0.2073  -0.3811
 1ZN  C5   C  C1     0  -0.303  -5.6361  -0.3301   0.7438
 1ZN  C6   C  C1     0  -0.244  -6.3533  -1.4953   0.9822
 1ZN  C7   C  C1     0  -0.274  -6.2661  -2.5622   0.0975
 1ZN  C8   C  C1     0  -0.241  -5.4594  -2.4520  -1.0282
 1ZN  C9   C  C1     0  -0.304  -4.7468  -1.2840  -1.2628
 1ZN  C10  C  CH1    0  -0.334  -1.6681   2.0576  -0.3696
 1ZN  C11  C  CH3    0  -0.664  -2.1495   3.3452   0.3017
 1ZN  C12  C  C1     0  -0.245  -0.2681   1.7392   0.0607
 1ZN  C13  C  C      0   0.116   0.7929   1.4500  -0.7094
 1ZN  C14  C  CH3    0  -0.759   0.7617   1.4071  -2.2092
 1ZN  C15  C  C1     0  -0.281   2.0621   1.1280  -0.0532
 1ZN  C16  C  C1     0  -0.197   3.1993   0.7945  -0.6676
 1ZN  C17  C  CH1    0  -0.133   4.4720   0.4064   0.0231
 1ZN  N1   N  NH2    0  -0.800   5.5431   1.2833  -0.4496
 1ZN  C18  C  CH1    0  -0.349   4.7422  -1.0964  -0.1843
 1ZN  C19  C  CH3    0  -0.663   3.6873  -1.9532   0.5172
 1ZN  C20  C  C      0   0.410   6.1305  -1.5282   0.3312
 1ZN  OXT  O  OC    -1  -0.613   6.7282  -2.4058  -0.3230
 1ZN  O3   O  O      0  -0.614   6.5308  -0.9987   1.3908
 1ZN  H1   H  HCH3   0   0.226  -2.2677  -0.7555   2.7751
 1ZN  H2   H  HCH3   0   0.209  -2.7379  -1.4837   1.2317
 1ZN  H3   H  HCH3   0   0.204  -1.1022  -0.8306   1.4444
 1ZN  H4   H  HCH1   0   0.227  -2.1354  -0.0100  -0.6077
 1ZN  H5   H  HCH2   0   0.251  -4.4749   1.8821  -0.1154
 1ZN  H6   H  HCH2   0   0.245  -3.9492   1.2626  -1.6732
 1ZN  H7   H  H      0   0.241  -5.7095   0.4954   1.4416
 1ZN  H8   H  H      0   0.251  -6.9812  -1.5697   1.8611
 1ZN  H9   H  H      0   0.251  -6.8248  -3.4710   0.2820
 1ZN  H10  H  H      0   0.251  -5.3859  -3.2766  -1.7257
 1ZN  H11  H  H      0   0.243  -4.1191  -1.2101  -2.1443
 1ZN  H12  H  HCH1   0   0.243  -1.7022   2.2105  -1.4519
 1ZN  H13  H  HCH3   0   0.223  -2.1904   3.2408   1.3865
 1ZN  H14  H  HCH3   0   0.234  -1.4696   4.1669   0.0739
 1ZN  H15  H  HCH3   0   0.233  -3.1400   3.6380  -0.0473
 1ZN  H16  H  H      0   0.231  -0.1151   1.7287   1.1380
 1ZN  H17  H  HCH3   0   0.238   1.5150   2.0717  -2.6372
 1ZN  H18  H  HCH3   0   0.240   0.9863   0.4027  -2.5751
 1ZN  H19  H  HCH3   0   0.249  -0.2018   1.6963  -2.6213
 1ZN  H20  H  H      0   0.224   2.0493   1.1515   1.0344
 1ZN  H21  H  H      0   0.237   3.2353   0.7588  -1.7549
 1ZN  H22  H  HCH1   0   0.212   4.3574   0.5842   1.0977
 1ZN  H23  H  HNH2   0   0.342   6.3969   1.0234   0.0300
 1ZN  H24  H  HNH2   0   0.329   5.7141   1.1022  -1.4332
 1ZN  H25  H  HCH1   0   0.195   4.6947  -1.3038  -1.2610
 1ZN  H26  H  HCH3   0   0.213   3.7217  -1.7945   1.5976
 1ZN  H27  H  HCH3   0   0.228   2.6789  -1.7105   0.1803
 1ZN  H28  H  HCH3   0   0.224   3.8538  -3.0151   0.3306

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
 1ZN  C1   O1   single    1.406  0.020  1.406
 1ZN  O1   C2   single    1.412  0.020  1.412
 1ZN  C2   C3   single    1.532  0.020  1.532
 1ZN  C3   C4   single    1.502  0.020  1.502
 1ZN  C4   C5   aromatic  1.393  0.020  1.393
 1ZN  C5   C6   aromatic  1.389  0.020  1.389
 1ZN  C6   C7   aromatic  1.389  0.020  1.389
 1ZN  C7   C8   aromatic  1.389  0.020  1.389
 1ZN  C8   C9   aromatic  1.388  0.020  1.388
 1ZN  C4   C9   aromatic  1.394  0.020  1.394
 1ZN  C2   C10  single    1.540  0.020  1.540
 1ZN  C10  C11  single    1.530  0.020  1.530
 1ZN  C10  C12  single    1.499  0.020  1.499
 1ZN  C12  C13  double    1.343  0.020  1.343
 1ZN  C13  C14  single    1.501  0.020  1.501
 1ZN  C13  C15  single    1.465  0.020  1.465
 1ZN  C15  C16  double    1.335  0.020  1.335
 1ZN  C16  C17  single    1.499  0.020  1.499
 1ZN  C17  N1   single    1.463  0.020  1.463
 1ZN  C17  C18  single    1.541  0.020  1.541
 1ZN  C18  C19  single    1.529  0.020  1.529
 1ZN  C18  C20  single    1.543  0.020  1.543
 1ZN  C20  OXT  deloc     1.247  0.020  1.247
 1ZN  C20  O3   deloc     1.250  0.020  1.250
 1ZN  C1   H1   single    0.970  0.020  1.090
 1ZN  C1   H2   single    0.970  0.020  1.090
 1ZN  C1   H3   single    0.970  0.020  1.090
 1ZN  C2   H4   single    0.970  0.020  1.090
 1ZN  C3   H5   single    0.970  0.020  1.090
 1ZN  C3   H6   single    0.970  0.020  1.090
 1ZN  C5   H7   single    0.930  0.020  1.080
 1ZN  C6   H8   single    0.930  0.020  1.080
 1ZN  C7   H9   single    0.930  0.020  1.080
 1ZN  C8   H10  single    0.930  0.020  1.080
 1ZN  C9   H11  single    0.930  0.020  1.080
 1ZN  C10  H12  single    0.970  0.020  1.090
 1ZN  C11  H13  single    0.970  0.020  1.090
 1ZN  C11  H14  single    0.970  0.020  1.090
 1ZN  C11  H15  single    0.970  0.020  1.090
 1ZN  C12  H16  single    0.930  0.020  1.080
 1ZN  C14  H17  single    0.970  0.020  1.090
 1ZN  C14  H18  single    0.970  0.020  1.090
 1ZN  C14  H19  single    0.970  0.020  1.090
 1ZN  C15  H20  single    0.930  0.020  1.080
 1ZN  C16  H21  single    0.930  0.020  1.080
 1ZN  C17  H22  single    0.970  0.020  1.090
 1ZN  N1   H23  single    0.890  0.020  1.040
 1ZN  N1   H24  single    0.890  0.020  1.040
 1ZN  C18  H25  single    0.970  0.020  1.090
 1ZN  C19  H26  single    0.970  0.020  1.090
 1ZN  C19  H27  single    0.970  0.020  1.090
 1ZN  C19  H28  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
 1ZN  H3   C1   H2   108.12  3.000
 1ZN  H3   C1   H1   108.17  3.000
 1ZN  H2   C1   H1   108.19  3.000
 1ZN  H3   C1   O1   112.20  3.000
 1ZN  H2   C1   O1   112.31  3.000
 1ZN  H1   C1   O1   107.71  3.000
 1ZN  C2   O1   C1   114.95  3.000
 1ZN  H4   C2   C10  106.67  3.000
 1ZN  H4   C2   C3   107.45  3.000
 1ZN  C10  C2   C3   113.06  3.000
 1ZN  H4   C2   O1   110.12  3.000
 1ZN  C10  C2   O1   110.00  3.000
 1ZN  C3   C2   O1   109.46  3.000
 1ZN  H6   C3   H5   107.01  3.000
 1ZN  H6   C3   C4   110.44  3.000
 1ZN  H5   C3   C4   109.80  3.000
 1ZN  H6   C3   C2   108.40  3.000
 1ZN  H5   C3   C2   109.91  3.000
 1ZN  C4   C3   C2   111.18  3.000
 1ZN  C9   C4   C5   118.38  3.000
 1ZN  C9   C4   C3   120.69  3.000
 1ZN  C5   C4   C3   120.87  3.000
 1ZN  H7   C5   C6   119.59  3.000
 1ZN  H7   C5   C4   119.51  3.000
 1ZN  C6   C5   C4   120.91  3.000
 1ZN  H8   C6   C7   120.05  3.000
 1ZN  H8   C6   C5   119.77  3.000
 1ZN  C7   C6   C5   120.19  3.000
 1ZN  H9   C7   C8   120.29  3.000
 1ZN  H9   C7   C6   120.26  3.000
 1ZN  C8   C7   C6   119.45  3.000
 1ZN  H10  C8   C9   119.81  3.000
 1ZN  H10  C8   C7   120.07  3.000
 1ZN  C9   C8   C7   120.12  3.000
 1ZN  H11  C9   C8   119.46  3.000
 1ZN  H11  C9   C4   119.58  3.000
 1ZN  C8   C9   C4   120.96  3.000
 1ZN  H12  C10  C12  110.05  3.000
 1ZN  H12  C10  C11  107.87  3.000
 1ZN  C12  C10  C11  110.29  3.000
 1ZN  H12  C10  C2   106.12  3.000
 1ZN  C12  C10  C2   109.24  3.000
 1ZN  C11  C10  C2   113.16  3.000
 1ZN  H15  C11  H14  107.29  3.000
 1ZN  H15  C11  H13  108.06  3.000
 1ZN  H14  C11  H13  107.65  3.000
 1ZN  H15  C11  C10  111.80  3.000
 1ZN  H14  C11  C10  110.26  3.000
 1ZN  H13  C11  C10  111.57  3.000
 1ZN  H16  C12  C13  117.04  3.000
 1ZN  H16  C12  C10  114.68  3.000
 1ZN  C13  C12  C10  128.26  3.000
 1ZN  C15  C13  C14  117.35  3.000
 1ZN  C15  C13  C12  118.37  3.000
 1ZN  C14  C13  C12  124.27  3.000
 1ZN  H19  C14  H18  107.45  3.000
 1ZN  H19  C14  H17  107.51  3.000
 1ZN  H18  C14  H17  106.65  3.000
 1ZN  H19  C14  C13  112.93  3.000
 1ZN  H18  C14  C13  110.91  3.000
 1ZN  H17  C14  C13  111.10  3.000
 1ZN  H20  C15  C16  118.40  3.000
 1ZN  H20  C15  C13  115.66  3.000
 1ZN  C16  C15  C13  125.94  3.000
 1ZN  H21  C16  C17  115.07  3.000
 1ZN  H21  C16  C15  119.75  3.000
 1ZN  C17  C16  C15  125.15  3.000
 1ZN  H22  C17  C18  107.98  3.000
 1ZN  H22  C17  N1   107.24  3.000
 1ZN  C18  C17  N1   114.38  3.000
 1ZN  H22  C17  C16  108.74  3.000
 1ZN  C18  C17  C16  109.83  3.000
 1ZN  N1   C17  C16  108.51  3.000
 1ZN  H24  N1   H23  105.73  3.000
 1ZN  H24  N1   C17  109.25  3.000
 1ZN  H23  N1   C17  108.07  3.000
 1ZN  H25  C18  C20  108.29  3.000
 1ZN  H25  C18  C19  108.31  3.000
 1ZN  C20  C18  C19  108.10  3.000
 1ZN  H25  C18  C17  107.99  3.000
 1ZN  C20  C18  C17  112.69  3.000
 1ZN  C19  C18  C17  111.33  3.000
 1ZN  H28  C19  H27  107.75  3.000
 1ZN  H28  C19  H26  107.80  3.000
 1ZN  H27  C19  H26  107.59  3.000
 1ZN  H28  C19  C18  111.20  3.000
 1ZN  H27  C19  C18  111.80  3.000
 1ZN  H26  C19  C18  110.52  3.000
 1ZN  O3   C20  OXT  126.09  3.000
 1ZN  O3   C20  C18  116.92  3.000
 1ZN  OXT  C20  C18  116.93  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
 1ZN  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 1ZN  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 1ZN  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 1ZN  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 1ZN  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 1ZN  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 1ZN  CONST_07  C6   C5   C4   C3    180.00   0.0  0
 1ZN  CONST_08  C8   C9   C4   C3    180.00   0.0  0
 1ZN  CONST_09  H8   C6   C5   C4    180.00   0.0  0
 1ZN  CONST_10  H10  C8   C9   C4    180.00   0.0  0
 1ZN  CONST_11  H11  C9   C4   C5    180.00   0.0  0
 1ZN  CONST_12  H9   C7   C6   C5    180.00   0.0  0
 1ZN  CONST_13  H7   C5   C6   C7    180.00   0.0  0
 1ZN  Var_01    C5   C4   C3   C2     94.97  30.0  2
 1ZN  Var_02    C14  C13  C12  C10     0.67   0.0  2
 1ZN  Var_03    C17  C16  C15  C13  -177.01   0.0  2
 1ZN  Var_04    C16  C15  C13  C12   178.63  30.0  2
 1ZN  Var_05    H1   C1   O1   C2   -178.35  30.0  3
 1ZN  Var_06    H17  C14  C13  C12   124.46  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
 1ZN  chir_01  C2   O1   C3   C10  negativ
 1ZN  chir_02  C10  C12  C11  C2   positiv
 1ZN  chir_03  C17  N1   C16  C18  negativ
 1ZN  chir_04  C18  C17  C19  C20  positiv

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
 1ZN  plan-1  C3   0.020
 1ZN  plan-1  C4   0.020
 1ZN  plan-1  C5   0.020
 1ZN  plan-1  C6   0.020
 1ZN  plan-1  C7   0.020
 1ZN  plan-1  C8   0.020
 1ZN  plan-1  C9   0.020
 1ZN  plan-1  H7   0.020
 1ZN  plan-1  H8   0.020
 1ZN  plan-1  H9   0.020
 1ZN  plan-1  H10  0.020
 1ZN  plan-1  H11  0.020
 1ZN  plan-2  C18  0.020
 1ZN  plan-2  C20  0.020
 1ZN  plan-2  OXT  0.020
 1ZN  plan-2  O3   0.020
 1ZN  plan-3  C10  0.020
 1ZN  plan-3  C12  0.020
 1ZN  plan-3  C13  0.020
 1ZN  plan-3  C14  0.020
 1ZN  plan-3  C15  0.020
 1ZN  plan-3  H16  0.020
 1ZN  plan-4  C13  0.020
 1ZN  plan-4  C15  0.020
 1ZN  plan-4  C16  0.020
 1ZN  plan-4  C17  0.020
 1ZN  plan-4  H20  0.020
 1ZN  plan-4  H21  0.020

