# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:31:42 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-methylpentanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC=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
 MOP  MOP  '4-methylpentanal         '  ligand  19  7  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOP
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
 MOP  C1    C  C1    0   0.194  -0.0400  -0.4090  -2.2572
 MOP  O1    O  O     0  -0.385  -0.2965   0.1809  -3.2784
 MOP  C2    C  CH2   0  -0.555   0.4065   0.2243  -0.9791
 MOP  C3    C  CH2   0  -0.421  -0.4511  -0.2369   0.2013
 MOP  C4    C  CH1   0  -0.230  -0.0227   0.3592   1.5443
 MOP  C5    C  CH3   0  -0.651  -1.0401   0.0009   2.6228
 MOP  CM4   C  CH3   0  -0.659   1.3751  -0.0884   1.9581
 MOP  H1    H  H     0   0.180  -0.1203  -1.5115  -2.2116
 MOP  H21   H  HCH2  0   0.248   0.3986   1.3117  -1.0770
 MOP  H22   H  HCH2  0   0.265   1.4453  -0.0882  -0.8240
 MOP  H31   H  HCH2  0   0.222  -0.4255  -1.3303   0.2677
 MOP  H32   H  HCH2  0   0.237  -1.4936   0.0354   0.0116
 MOP  H4    H  HCH1  0   0.217  -0.0148   1.4501   1.4364
 MOP  H51   H  HCH3  0   0.227  -0.7678   0.4402   3.5840
 MOP  H52   H  HCH3  0   0.225  -2.0384   0.3581   2.3646
 MOP  H53   H  HCH3  0   0.214  -1.0990  -1.0816   2.7601
 MOP  HM41  H  HCH3  0   0.214   1.4177  -1.1736   2.0804
 MOP  HM42  H  HCH3  0   0.229   2.1350   0.1932   1.2278
 MOP  HM43  H  HCH3  0   0.230   1.6602   0.3624   2.9099

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
 MOP  C1   O1    double  1.207  0.020  1.207
 MOP  C1   C2    single  1.495  0.020  1.495
 MOP  C1   H1    single  0.930  0.020  1.080
 MOP  C2   C3    single  1.530  0.020  1.530
 MOP  C2   H21   single  0.970  0.020  1.090
 MOP  C2   H22   single  0.970  0.020  1.090
 MOP  C3   C4    single  1.531  0.020  1.531
 MOP  C3   H31   single  0.970  0.020  1.090
 MOP  C3   H32   single  0.970  0.020  1.090
 MOP  C4   C5    single  1.525  0.020  1.525
 MOP  C4   CM4   single  1.525  0.020  1.525
 MOP  C4   H4    single  0.970  0.020  1.090
 MOP  C5   H51   single  0.970  0.020  1.090
 MOP  C5   H52   single  0.970  0.020  1.090
 MOP  C5   H53   single  0.970  0.020  1.090
 MOP  CM4  HM41  single  0.970  0.020  1.090
 MOP  CM4  HM42  single  0.970  0.020  1.090
 MOP  CM4  HM43  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
 MOP  H1    C1   C2    114.13  3.000
 MOP  H1    C1   O1    120.43  3.000
 MOP  C2    C1   O1    125.44  3.000
 MOP  H22   C2   H21   107.68  3.000
 MOP  H22   C2   C3    109.64  3.000
 MOP  H21   C2   C3    111.42  3.000
 MOP  H22   C2   C1    106.46  3.000
 MOP  H21   C2   C1    110.08  3.000
 MOP  C3    C2   C1    111.37  3.000
 MOP  H32   C3   H31   106.33  3.000
 MOP  H32   C3   C4    108.77  3.000
 MOP  H31   C3   C4    109.20  3.000
 MOP  H32   C3   C2    108.98  3.000
 MOP  H31   C3   C2    109.54  3.000
 MOP  C4    C3   C2    113.74  3.000
 MOP  H4    C4   CM4   108.19  3.000
 MOP  H4    C4   C5    107.95  3.000
 MOP  CM4   C4   C5    110.52  3.000
 MOP  H4    C4   C3    107.66  3.000
 MOP  CM4   C4   C3    112.35  3.000
 MOP  C5    C4   C3    110.02  3.000
 MOP  H53   C5   H52   107.74  3.000
 MOP  H53   C5   H51   107.56  3.000
 MOP  H52   C5   H51   107.75  3.000
 MOP  H53   C5   C4    110.95  3.000
 MOP  H52   C5   C4    111.46  3.000
 MOP  H51   C5   C4    111.21  3.000
 MOP  HM43  CM4  HM42  107.18  3.000
 MOP  HM43  CM4  HM41  107.61  3.000
 MOP  HM42  CM4  HM41  107.70  3.000
 MOP  HM43  CM4  C4    110.79  3.000
 MOP  HM42  CM4  C4    112.40  3.000
 MOP  HM41  CM4  C4    110.95  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
 MOP  Var_01  C4    C3   C2  C1   178.88  30.0  3
 MOP  Var_02  C3    C2   C1  O1   128.24  30.0  3
 MOP  Var_03  C5    C4   C3  C2   172.26  30.0  3
 MOP  Var_04  H51   C5   C4  C3  -178.42  30.0  3
 MOP  Var_05  HM41  CM4  C4  C3   -61.39  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
 MOP  plan-1  C1  0.020
 MOP  plan-1  O1  0.020
 MOP  plan-1  C2  0.020
 MOP  plan-1  H1  0.020

