# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:09:08 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC/C(C)=C/C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=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
 MXP  MXP  'methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate'  ligand  61  30  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MXP
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
 MXP  O1    O  O     0  -0.448   0.7670   1.0685  -0.9399
 MXP  C1    C  CR16  0  -0.542   0.8290   3.4028  -0.8877
 MXP  N1    N  NH1   0  -0.689   7.5139  -1.1212   0.4972
 MXP  C2    C  CR6   0   0.513  -0.4967   3.4142  -0.3655
 MXP  C3    C  CR6   0  -0.461  -1.1683   2.2316  -0.1629
 MXP  O2    O  OH1   0  -0.574  -1.1034   4.5575  -0.1077
 MXP  C4    C  CR6   0   0.556  -0.5097   0.9936  -0.4336
 MXP  C5    C  CR6   0   0.453   1.4093   2.2192  -1.1636
 MXP  C6    C  C     0   0.369  -2.5433   2.1932   0.4117
 MXP  C7    C  C     0  -0.024  -3.5777   1.4110  -0.3017
 MXP  O3    O  O     0  -0.439  -0.9464  -0.1183  -0.2505
 MXP  C8    C  C1    0  -0.244  -4.6567   1.0232   0.4124
 MXP  C9    C  C1    0  -0.299  -5.7559   0.2496  -0.1055
 MXP  C10   C  C     0   0.128  -6.8251  -0.1730   0.5991
 MXP  C11   C  CH2   0  -0.492  -7.8857  -0.9961  -0.0745
 MXP  C12   C  CH2   0  -0.411  -7.7734  -2.4873   0.2608
 MXP  C13   C  CH2   0  -0.420  -8.8583  -3.3209  -0.4096
 MXP  C14   C  CH3   0  -0.662  -8.7437  -4.8024  -0.0785
 MXP  C15   C  CH3   0  -0.746  -3.4106   1.0949  -1.7615
 MXP  C16   C  CH3   0  -0.733  -7.0557   0.1001   2.0517
 MXP  C17   C  CH2   0  -0.526   2.7788   2.0388  -1.7122
 MXP  C18   C  CH2   0  -0.425   3.7480   1.4081  -0.7063
 MXP  C19   C  CH2   0  -0.488   5.1146   1.1556  -1.3439
 MXP  C20   C  C1    0  -0.304   6.1173   0.6358  -0.3641
 MXP  C21   C  C1    0   0.003   6.5884  -0.6086  -0.4031
 MXP  C22   C  C     0   0.752   7.9641  -2.3995   0.4498
 MXP  C23   C  CH3   0  -0.418   9.4060  -3.9257   1.5018
 MXP  O4    O  O     0  -0.406  -2.7820   2.8102   1.4347
 MXP  O5    O  O2    0  -0.477   8.8424  -2.6192   1.4257
 MXP  O6    O  O     0  -0.507   7.6179  -3.2287  -0.3631
 MXP  H1    H  HCR6  0   0.306   1.3632   4.3237  -1.0780
 MXP  HN1   H  HNH1  0   0.413   7.8743  -0.5110   1.2160
 MXP  HO2   H  HOH1  0   0.496  -0.5366   5.3114  -0.3145
 MXP  H8    H  H     0   0.253  -4.6885   1.2999   1.4597
 MXP  H9    H  H     0   0.243  -5.7206  -0.0178  -1.1567
 MXP  H11   H  HCH2  0   0.235  -8.8741  -0.6369   0.2331
 MXP  H11A  H  HCH2  0   0.239  -7.8246  -0.8707  -1.1584
 MXP  H12   H  HCH2  0   0.222  -6.7889  -2.8494  -0.0510
 MXP  H12A  H  HCH2  0   0.218  -7.8275  -2.6326   1.3439
 MXP  H13   H  HCH2  0   0.215  -9.8407  -2.9511  -0.1006
 MXP  H13A  H  HCH2  0   0.215  -8.8067  -3.1792  -1.4934
 MXP  H14   H  HCH3  0   0.217  -7.7804  -5.2060  -0.3960
 MXP  H14A  H  HCH3  0   0.217  -8.8343  -4.9729   0.9958
 MXP  H14B  H  HCH3  0   0.227  -9.5242  -5.3838  -0.5708
 MXP  H15   H  HCH3  0   0.250  -3.1744   0.0440  -1.9324
 MXP  H15A  H  HCH3  0   0.251  -4.3246   1.3159  -2.3133
 MXP  H15B  H  HCH3  0   0.248  -2.6189   1.6876  -2.2167
 MXP  H16   H  HCH3  0   0.252  -7.9214   0.7565   2.1721
 MXP  H16A  H  HCH3  0   0.249  -7.2951  -0.8231   2.5832
 MXP  H16B  H  HCH3  0   0.251  -6.2126   0.5631   2.5579
 MXP  H17   H  HCH2  0   0.273   2.7204   1.4117  -2.6074
 MXP  H17A  H  HCH2  0   0.271   3.1572   3.0125  -2.0269
 MXP  H18   H  HCH2  0   0.241   3.8530   2.0705   0.1567
 MXP  H18A  H  HCH2  0   0.241   3.3483   0.4623  -0.3345
 MXP  H19   H  HCH2  0   0.239   4.9992   0.4475  -2.1694
 MXP  H19A  H  HCH2  0   0.235   5.4792   2.0899  -1.7835
 MXP  H20   H  H     0   0.247   6.4514   1.3164   0.4150
 MXP  H21   H  H     0   0.272   6.2644  -1.3064  -1.1646
 MXP  H23   H  HCH3  0   0.238   8.6418  -4.6841   1.6714
 MXP  H23A  H  HCH3  0   0.238   9.9673  -4.1742   0.6013
 MXP  H23B  H  HCH3  0   0.251  10.0832  -3.9066   2.3506

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
 MXP  O1   C4    single  1.375  0.020  1.375
 MXP  O1   C5    single  1.337  0.020  1.337
 MXP  C1   C2    single  1.425  0.020  1.425
 MXP  C1   C5    double  1.347  0.020  1.347
 MXP  N1   C21   single  1.389  0.020  1.389
 MXP  N1   C22   single  1.356  0.020  1.356
 MXP  C2   C3    double  1.375  0.020  1.375
 MXP  C2   O2    single  1.320  0.020  1.320
 MXP  C3   C4    single  1.428  0.020  1.428
 MXP  C3   C6    single  1.491  0.020  1.491
 MXP  C4   O3    double  1.208  0.020  1.208
 MXP  C5   C17   single  1.486  0.020  1.486
 MXP  C6   C7    single  1.480  0.020  1.480
 MXP  C6   O4    double  1.218  0.020  1.218
 MXP  C7   C8    double  1.351  0.020  1.351
 MXP  C7   C15   single  1.503  0.020  1.503
 MXP  C8   C9    single  1.440  0.020  1.440
 MXP  C9   C10   double  1.348  0.020  1.348
 MXP  C10  C11   single  1.502  0.020  1.502
 MXP  C10  C16   single  1.496  0.020  1.496
 MXP  C11  C12   single  1.533  0.020  1.533
 MXP  C12  C13   single  1.524  0.020  1.524
 MXP  C13  C14   single  1.522  0.020  1.522
 MXP  C17  C18   single  1.533  0.020  1.533
 MXP  C18  C19   single  1.529  0.020  1.529
 MXP  C19  C20   single  1.495  0.020  1.495
 MXP  C20  C21   double  1.331  0.020  1.331
 MXP  C22  O5    single  1.331  0.020  1.331
 MXP  C22  O6    double  1.212  0.020  1.212
 MXP  C23  O5    single  1.425  0.020  1.425
 MXP  C1   H1    single  0.930  0.020  1.080
 MXP  N1   HN1   single  0.860  0.020  1.020
 MXP  O2   HO2   single  0.850  0.020  0.980
 MXP  C8   H8    single  0.930  0.020  1.080
 MXP  C9   H9    single  0.930  0.020  1.080
 MXP  C11  H11   single  0.970  0.020  1.090
 MXP  C11  H11A  single  0.970  0.020  1.090
 MXP  C12  H12   single  0.970  0.020  1.090
 MXP  C12  H12A  single  0.970  0.020  1.090
 MXP  C13  H13   single  0.970  0.020  1.090
 MXP  C13  H13A  single  0.970  0.020  1.090
 MXP  C14  H14   single  0.970  0.020  1.090
 MXP  C14  H14A  single  0.970  0.020  1.090
 MXP  C14  H14B  single  0.970  0.020  1.090
 MXP  C15  H15   single  0.970  0.020  1.090
 MXP  C15  H15A  single  0.970  0.020  1.090
 MXP  C15  H15B  single  0.970  0.020  1.090
 MXP  C16  H16   single  0.970  0.020  1.090
 MXP  C16  H16A  single  0.970  0.020  1.090
 MXP  C16  H16B  single  0.970  0.020  1.090
 MXP  C17  H17   single  0.970  0.020  1.090
 MXP  C17  H17A  single  0.970  0.020  1.090
 MXP  C18  H18   single  0.970  0.020  1.090
 MXP  C18  H18A  single  0.970  0.020  1.090
 MXP  C19  H19   single  0.970  0.020  1.090
 MXP  C19  H19A  single  0.970  0.020  1.090
 MXP  C20  H20   single  0.930  0.020  1.080
 MXP  C21  H21   single  0.930  0.020  1.080
 MXP  C23  H23   single  0.970  0.020  1.090
 MXP  C23  H23A  single  0.970  0.020  1.090
 MXP  C23  H23B  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
 MXP  C5    O1   C4    123.68  3.000
 MXP  H1    C1   C5    119.97  3.000
 MXP  H1    C1   C2    121.14  3.000
 MXP  C5    C1   C2    118.88  3.000
 MXP  HN1   N1   C22   118.44  3.000
 MXP  HN1   N1   C21   118.44  3.000
 MXP  C22   N1   C21   123.12  3.000
 MXP  O2    C2   C3    119.46  3.000
 MXP  O2    C2   C1    120.42  3.000
 MXP  C3    C2   C1    120.10  3.000
 MXP  C6    C3   C4    118.43  3.000
 MXP  C6    C3   C2    121.97  3.000
 MXP  C4    C3   C2    119.49  3.000
 MXP  HO2   O2   C2    111.39  3.000
 MXP  O3    C4   C3    127.02  3.000
 MXP  O3    C4   O1    116.19  3.000
 MXP  C3    C4   O1    116.78  3.000
 MXP  C17   C5   C1    125.40  3.000
 MXP  C17   C5   O1    113.58  3.000
 MXP  C1    C5   O1    121.01  3.000
 MXP  O4    C6   C7    122.38  3.000
 MXP  O4    C6   C3    119.43  3.000
 MXP  C7    C6   C3    118.19  3.000
 MXP  C15   C7   C8    122.81  3.000
 MXP  C15   C7   C6    120.11  3.000
 MXP  C8    C7   C6    117.08  3.000
 MXP  H8    C8   C9    117.53  3.000
 MXP  H8    C8   C7    117.45  3.000
 MXP  C9    C8   C7    125.01  3.000
 MXP  H9    C9   C10   117.05  3.000
 MXP  H9    C9   C8    117.11  3.000
 MXP  C10   C9   C8    125.84  3.000
 MXP  C16   C10  C11   115.25  3.000
 MXP  C16   C10  C9    124.92  3.000
 MXP  C11   C10  C9    119.82  3.000
 MXP  H11A  C11  H11   106.93  3.000
 MXP  H11A  C11  C12   108.93  3.000
 MXP  H11   C11  C12   108.89  3.000
 MXP  H11A  C11  C10   110.02  3.000
 MXP  H11   C11  C10   109.35  3.000
 MXP  C12   C11  C10   112.54  3.000
 MXP  H12A  C12  H12   106.41  3.000
 MXP  H12A  C12  C13   109.13  3.000
 MXP  H12   C12  C13   109.53  3.000
 MXP  H12A  C12  C11   110.00  3.000
 MXP  H12   C12  C11   109.00  3.000
 MXP  C13   C12  C11   112.57  3.000
 MXP  H13A  C13  H13   106.16  3.000
 MXP  H13A  C13  C14   109.74  3.000
 MXP  H13   C13  C14   109.57  3.000
 MXP  H13A  C13  C12   109.35  3.000
 MXP  H13   C13  C12   109.28  3.000
 MXP  C14   C13  C12   112.53  3.000
 MXP  H14B  C14  H14A  107.56  3.000
 MXP  H14B  C14  H14   107.65  3.000
 MXP  H14A  C14  H14   107.56  3.000
 MXP  H14B  C14  C13   111.51  3.000
 MXP  H14A  C14  C13   111.09  3.000
 MXP  H14   C14  C13   111.28  3.000
 MXP  H15B  C15  H15A  106.72  3.000
 MXP  H15B  C15  H15   107.56  3.000
 MXP  H15A  C15  H15   107.31  3.000
 MXP  H15B  C15  C7    111.86  3.000
 MXP  H15A  C15  C7    110.84  3.000
 MXP  H15   C15  C7    112.27  3.000
 MXP  H16B  C16  H16A  107.67  3.000
 MXP  H16B  C16  H16   107.89  3.000
 MXP  H16A  C16  H16   106.29  3.000
 MXP  H16B  C16  C10   114.23  3.000
 MXP  H16A  C16  C10   110.62  3.000
 MXP  H16   C16  C10   109.80  3.000
 MXP  H17A  C17  H17   107.09  3.000
 MXP  H17A  C17  C18   109.71  3.000
 MXP  H17   C17  C18   109.56  3.000
 MXP  H17A  C17  C5    108.53  3.000
 MXP  H17   C17  C5    108.80  3.000
 MXP  C18   C17  C5    112.98  3.000
 MXP  H18A  C18  H18   106.93  3.000
 MXP  H18A  C18  C19   109.03  3.000
 MXP  H18   C18  C19   110.09  3.000
 MXP  H18A  C18  C17   110.39  3.000
 MXP  H18   C18  C17   109.24  3.000
 MXP  C19   C18  C17   111.07  3.000
 MXP  H19A  C19  H19   106.54  3.000
 MXP  H19A  C19  C20   109.65  3.000
 MXP  H19   C19  C20   109.89  3.000
 MXP  H19A  C19  C18   108.91  3.000
 MXP  H19   C19  C18   109.11  3.000
 MXP  C20   C19  C18   112.55  3.000
 MXP  H20   C20  C21   119.83  3.000
 MXP  H20   C20  C19   117.27  3.000
 MXP  C21   C20  C19   122.90  3.000
 MXP  H21   C21  C20   121.15  3.000
 MXP  H21   C21  N1    114.67  3.000
 MXP  C20   C21  N1    124.18  3.000
 MXP  O6    C22  O5    124.57  3.000
 MXP  O6    C22  N1    125.00  3.000
 MXP  O5    C22  N1    110.42  3.000
 MXP  H23B  C23  H23A  109.19  3.000
 MXP  H23B  C23  H23   109.14  3.000
 MXP  H23A  C23  H23   109.33  3.000
 MXP  H23B  C23  O5    105.80  3.000
 MXP  H23A  C23  O5    111.63  3.000
 MXP  H23   C23  O5    111.65  3.000
 MXP  C23   O5   C22   116.83  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
 MXP  Var_01  C2   C3   C4   O1     -2.46  30.0  1
 MXP  Var_02  C2   C1   C5   O1     -0.79  30.0  1
 MXP  Var_03  C4   C3   C2   C1      2.28  30.0  1
 MXP  Var_04  C5   C1   C2   C3     -0.64  30.0  1
 MXP  Var_05  C18  C17  C5   O1    -67.98  30.0  3
 MXP  Var_06  C7   C6   C3   C2    129.41  30.0  2
 MXP  Var_07  C8   C7   C6   C3    159.06  30.0  2
 MXP  Var_08  C19  C18  C17  C5    176.16  30.0  3
 MXP  Var_09  C19  C20  C21  N1   -179.63   0.0  2
 MXP  Var_10  C9   C8   C7   C6   -179.47   0.0  2
 MXP  Var_11  C11  C10  C9   C8   -178.92   0.0  2
 MXP  Var_12  C10  C9   C8   C7    178.35  30.0  2
 MXP  Var_13  C12  C11  C10  C9    102.28  30.0  3
 MXP  Var_14  C13  C12  C11  C10   179.36  30.0  3
 MXP  Var_15  C14  C13  C12  C11   179.86  30.0  3
 MXP  Var_16  C20  C19  C18  C17   175.69  30.0  3
 MXP  Var_17  C21  C20  C19  C18   110.74  30.0  3
 MXP  Var_18  C22  N1   C21  C20   178.95  30.0  2
 MXP  Var_19  O5   C22  N1   C21   179.88  30.0  2
 MXP  Var_20  H15  C15  C7   C6    107.69  30.0  3
 MXP  Var_21  H16  C16  C10  C9    113.17  30.0  3
 MXP  Var_22  H14  C14  C13  C12   -59.47  30.0  3
 MXP  Var_23  H23  C23  O5   C22   -61.14  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
 MXP  plan-1  C3   0.020
 MXP  plan-1  C6   0.020
 MXP  plan-1  C7   0.020
 MXP  plan-1  O4   0.020
 MXP  plan-2  O1   0.020
 MXP  plan-2  C3   0.020
 MXP  plan-2  C4   0.020
 MXP  plan-2  O3   0.020
 MXP  plan-3  C6   0.020
 MXP  plan-3  C7   0.020
 MXP  plan-3  C8   0.020
 MXP  plan-3  C9   0.020
 MXP  plan-3  C15  0.020
 MXP  plan-3  H8   0.020
 MXP  plan-4  C8   0.020
 MXP  plan-4  C9   0.020
 MXP  plan-4  C10  0.020
 MXP  plan-4  C11  0.020
 MXP  plan-4  C16  0.020
 MXP  plan-4  H9   0.020
 MXP  plan-5  N1   0.020
 MXP  plan-5  C19  0.020
 MXP  plan-5  C20  0.020
 MXP  plan-5  C21  0.020
 MXP  plan-5  H20  0.020
 MXP  plan-5  H21  0.020
 MXP  plan-6  N1   0.020
 MXP  plan-6  C22  0.020
 MXP  plan-6  O5   0.020
 MXP  plan-6  O6   0.020

