# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:37:55 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-[(1R)-1-methylheptyl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@@H](C)NC=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
 FXY  FXY  N-[(1R)-1-methylheptyl]formamide  ligand  30  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FXY
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
 FXY  O10   O  O     0  -0.503   1.6434  -0.8112  -3.7221
 FXY  C9    C  C1    0   0.251   1.5014   0.2803  -3.1936
 FXY  N8    N  NH1   0  -0.580   0.4896   0.6353  -2.3976
 FXY  C1    C  CH1   0  -0.086  -0.6385  -0.2212  -2.0686
 FXY  C25   C  CH3   0  -0.644  -1.7522  -0.0781  -3.1005
 FXY  C2    C  CH2   0  -0.435  -1.1337   0.0858  -0.6588
 FXY  C3    C  CH2   0  -0.410  -0.0890  -0.1103   0.4334
 FXY  C4    C  CH2   0  -0.412  -0.6723   0.0499   1.8326
 FXY  C5    C  CH2   0  -0.406   0.3633  -0.1040   2.9394
 FXY  C6    C  CH2   0  -0.419  -0.2284   0.0271   4.3377
 FXY  C7    C  CH3   0  -0.662   0.8141  -0.1124   5.4386
 FXY  H9    H  H     0   0.200   2.2265   1.0980  -3.3266
 FXY  HN8   H  HNH1  0   0.401   0.4723   1.5890  -2.0697
 FXY  H1    H  HCH1  0   0.241  -0.2720  -1.2504  -2.0868
 FXY  H251  H  HCH3  0   0.221  -2.1306   0.9453  -3.1239
 FXY  H252  H  HCH3  0   0.235  -1.3980  -0.3331  -4.0993
 FXY  H253  H  HCH3  0   0.228  -2.5855  -0.7385  -2.8586
 FXY  H21   H  HCH2  0   0.232  -1.9891  -0.5664  -0.4610
 FXY  H22   H  HCH2  0   0.220  -1.5222   1.1107  -0.6248
 FXY  H31   H  HCH2  0   0.214   0.7309   0.6018   0.3009
 FXY  H32   H  HCH2  0   0.211   0.3546  -1.1075   0.3376
 FXY  H41   H  HCH2  0   0.208  -1.4699  -0.6869   1.9776
 FXY  H42   H  HCH2  0   0.208  -1.1497   1.0325   1.9167
 FXY  H51   H  HCH2  0   0.206   1.1498   0.6470   2.8058
 FXY  H52   H  HCH2  0   0.206   0.8555  -1.0785   2.8450
 FXY  H61   H  HCH2  0   0.210  -1.0066  -0.7307   4.4721
 FXY  H62   H  HCH2  0   0.210  -0.7307   0.9954   4.4274
 FXY  H71   H  HCH3  0   0.225   0.3674  -0.0239   6.4297
 FXY  H72   H  HCH3  0   0.215   1.3124  -1.0828   5.3890
 FXY  H73   H  HCH3  0   0.216   1.5843   0.6559   5.3523

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
 FXY  O10  C9    double  1.221  0.020  1.221
 FXY  C9   N8    single  1.335  0.020  1.335
 FXY  C9   H9    single  0.930  0.020  1.080
 FXY  N8   C1    single  1.454  0.020  1.454
 FXY  N8   HN8   single  0.860  0.020  1.020
 FXY  C1   C25   single  1.525  0.020  1.525
 FXY  C1   C2    single  1.525  0.020  1.525
 FXY  C1   H1    single  0.970  0.020  1.090
 FXY  C25  H251  single  0.970  0.020  1.090
 FXY  C25  H252  single  0.970  0.020  1.090
 FXY  C25  H253  single  0.970  0.020  1.090
 FXY  C2   C3    single  1.524  0.020  1.524
 FXY  C2   H21   single  0.970  0.020  1.090
 FXY  C2   H22   single  0.970  0.020  1.090
 FXY  C3   C4    single  1.524  0.020  1.524
 FXY  C3   H31   single  0.970  0.020  1.090
 FXY  C3   H32   single  0.970  0.020  1.090
 FXY  C4   C5    single  1.524  0.020  1.524
 FXY  C4   H41   single  0.970  0.020  1.090
 FXY  C4   H42   single  0.970  0.020  1.090
 FXY  C5   C6    single  1.524  0.020  1.524
 FXY  C5   H51   single  0.970  0.020  1.090
 FXY  C5   H52   single  0.970  0.020  1.090
 FXY  C6   C7    single  1.523  0.020  1.523
 FXY  C6   H61   single  0.970  0.020  1.090
 FXY  C6   H62   single  0.970  0.020  1.090
 FXY  C7   H71   single  0.970  0.020  1.090
 FXY  C7   H72   single  0.970  0.020  1.090
 FXY  C7   H73   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
 FXY  H9    C9   N8    111.93  3.000
 FXY  H9    C9   O10   122.35  3.000
 FXY  N8    C9   O10   125.71  3.000
 FXY  HN8   N8   C1    118.04  3.000
 FXY  HN8   N8   C9    117.26  3.000
 FXY  C1    N8   C9    124.48  3.000
 FXY  H1    C1   C2    108.29  3.000
 FXY  H1    C1   C25   108.79  3.000
 FXY  C2    C1   C25   111.68  3.000
 FXY  H1    C1   N8    106.91  3.000
 FXY  C2    C1   N8    110.02  3.000
 FXY  C25   C1   N8    110.99  3.000
 FXY  H253  C25  H252  108.06  3.000
 FXY  H253  C25  H251  107.93  3.000
 FXY  H252  C25  H251  108.21  3.000
 FXY  H253  C25  C1    110.56  3.000
 FXY  H252  C25  C1    111.14  3.000
 FXY  H251  C25  C1    110.83  3.000
 FXY  H22   C2   H21   105.93  3.000
 FXY  H22   C2   C3    109.93  3.000
 FXY  H21   C2   C3    109.26  3.000
 FXY  H22   C2   C1    109.38  3.000
 FXY  H21   C2   C1    107.52  3.000
 FXY  C3    C2   C1    114.45  3.000
 FXY  H32   C3   H31   106.16  3.000
 FXY  H32   C3   C4    109.32  3.000
 FXY  H31   C3   C4    109.25  3.000
 FXY  H32   C3   C2    109.38  3.000
 FXY  H31   C3   C2    110.07  3.000
 FXY  C4    C3   C2    112.46  3.000
 FXY  H42   C4   H41   106.01  3.000
 FXY  H42   C4   C5    109.33  3.000
 FXY  H41   C4   C5    109.32  3.000
 FXY  H42   C4   C3    109.35  3.000
 FXY  H41   C4   C3    109.24  3.000
 FXY  C5    C4   C3    113.33  3.000
 FXY  H52   C5   H51   106.06  3.000
 FXY  H52   C5   C6    109.26  3.000
 FXY  H51   C5   C6    109.37  3.000
 FXY  H52   C5   C4    109.42  3.000
 FXY  H51   C5   C4    109.27  3.000
 FXY  C6    C5   C4    113.20  3.000
 FXY  H62   C6   H61   106.03  3.000
 FXY  H62   C6   C7    109.63  3.000
 FXY  H61   C6   C7    109.55  3.000
 FXY  H62   C6   C5    109.24  3.000
 FXY  H61   C6   C5    109.22  3.000
 FXY  C7    C6   C5    112.93  3.000
 FXY  H73   C7   H72   107.46  3.000
 FXY  H73   C7   H71   107.68  3.000
 FXY  H72   C7   H71   107.47  3.000
 FXY  H73   C7   C6    111.20  3.000
 FXY  H72   C7   C6    111.16  3.000
 FXY  H71   C7   C6    111.67  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
 FXY  CONST_01  C1   N8  C9  O10     0.00   0.0  0
 FXY  CONST_02  HN8  N8  C9  O10   180.00   0.0  0
 FXY  Var_01    C4   C3  C2  C1   -173.31  30.0  3
 FXY  Var_02    C5   C4  C3  C2   -178.40  30.0  3
 FXY  Var_03    C6   C5  C4  C3   -178.77  30.0  3
 FXY  Var_04    C7   C6  C5  C4   -179.37  30.0  3
 FXY  Var_05    H71  C7  C6  C5   -179.51  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
 FXY  chir_01  C1  N8  C25  C2  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
 FXY  plan-1  O10  0.020
 FXY  plan-1  C9   0.020
 FXY  plan-1  N8   0.020
 FXY  plan-1  C1   0.020
 FXY  plan-1  H9   0.020
 FXY  plan-1  HN8  0.020

