# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:33:17 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-heptylformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCNC=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
 HPL  HPL  'N-heptylformamide        '  ligand  27  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HPL
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
 HPL  C1    C  CH2   0  -0.419   0.4088  -0.0163   4.3320
 HPL  C2    C  CH2   0  -0.407  -0.3798  -0.0209   3.0282
 HPL  C3    C  CH2   0  -0.412   0.5044  -0.0136   1.7873
 HPL  C4    C  CH2   0  -0.417  -0.2914  -0.0220   0.4886
 HPL  C5    C  CH2   0  -0.472   0.5951  -0.0103  -0.7501
 HPL  C6    C  CH3   0  -0.662  -0.4893  -0.0202   5.5616
 HPL  C12   C  CH2   0  -0.236  -0.2208  -0.0243  -2.0320
 HPL  N13   N  NH1   0  -0.595   0.6445  -0.0118  -3.1954
 HPL  C14   C  C1    0   0.248   0.1903   0.0082  -4.4490
 HPL  O16   O  O     0  -0.503  -0.9887   0.0225  -4.7673
 HPL  H11   H  HCH2  0   0.210   1.0624   0.8613   4.3566
 HPL  H12   H  HCH2  0   0.211   1.0707  -0.8877   4.3571
 HPL  H21   H  HCH2  0   0.207  -1.0324  -0.9011   3.0031
 HPL  H22   H  HCH2  0   0.207  -1.0456   0.8493   3.0043
 HPL  H31   H  HCH2  0   0.210   1.1548   0.8680   1.8097
 HPL  H32   H  HCH2  0   0.210   1.1707  -0.8830   1.8110
 HPL  H41   H  HCH2  0   0.215  -0.9387  -0.9055   0.4646
 HPL  H42   H  HCH2  0   0.215  -0.9592   0.8460   0.4658
 HPL  H51   H  HCH2  0   0.230   1.2351   0.8779  -0.7334
 HPL  H52   H  HCH2  0   0.229   1.2616  -0.8786  -0.7305
 HPL  H61   H  HCH3  0   0.226   0.0902  -0.0187   6.4855
 HPL  H62   H  HCH3  0   0.216  -1.1374   0.8581   5.5767
 HPL  H63   H  HCH3  0   0.216  -1.1312  -0.9032   5.5756
 HPL  H121  H  HCH2  0   0.232  -0.8597  -0.9121  -2.0546
 HPL  H122  H  HCH2  0   0.233  -0.8849   0.8444  -2.0581
 HPL  H13   H  HNH1  0   0.406   1.6424  -0.0320  -3.0578
 HPL  H14   H  H     0   0.203   1.0049   0.0116  -5.1891

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
 HPL  C1   C2    single  1.524  0.020  1.524
 HPL  C1   C6    single  1.523  0.020  1.523
 HPL  C1   H11   single  0.970  0.020  1.090
 HPL  C1   H12   single  0.970  0.020  1.090
 HPL  C2   C3    single  1.524  0.020  1.524
 HPL  C2   H21   single  0.970  0.020  1.090
 HPL  C2   H22   single  0.970  0.020  1.090
 HPL  C3   C4    single  1.523  0.020  1.523
 HPL  C3   H31   single  0.970  0.020  1.090
 HPL  C3   H32   single  0.970  0.020  1.090
 HPL  C4   C5    single  1.523  0.020  1.523
 HPL  C4   H41   single  0.970  0.020  1.090
 HPL  C4   H42   single  0.970  0.020  1.090
 HPL  C5   C12   single  1.520  0.020  1.520
 HPL  C5   H51   single  0.970  0.020  1.090
 HPL  C5   H52   single  0.970  0.020  1.090
 HPL  C6   H61   single  0.970  0.020  1.090
 HPL  C6   H62   single  0.970  0.020  1.090
 HPL  C6   H63   single  0.970  0.020  1.090
 HPL  C12  N13   single  1.450  0.020  1.450
 HPL  C12  H121  single  0.970  0.020  1.090
 HPL  C12  H122  single  0.970  0.020  1.090
 HPL  N13  C14   single  1.334  0.020  1.334
 HPL  N13  H13   single  0.860  0.020  1.020
 HPL  C14  O16   double  1.221  0.020  1.221
 HPL  C14  H14   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
 HPL  H12   C1   H11   106.06  3.000
 HPL  H12   C1   C6    109.64  3.000
 HPL  H11   C1   C6    109.64  3.000
 HPL  H12   C1   C2    109.28  3.000
 HPL  H11   C1   C2    109.31  3.000
 HPL  C6    C1   C2    112.69  3.000
 HPL  H22   C2   H21   105.99  3.000
 HPL  H22   C2   C3    109.33  3.000
 HPL  H21   C2   C3    109.31  3.000
 HPL  H22   C2   C1    109.31  3.000
 HPL  H21   C2   C1    109.28  3.000
 HPL  C3    C2   C1    113.36  3.000
 HPL  H32   C3   H31   106.08  3.000
 HPL  H32   C3   C4    109.38  3.000
 HPL  H31   C3   C4    109.39  3.000
 HPL  H32   C3   C2    109.36  3.000
 HPL  H31   C3   C2    109.37  3.000
 HPL  C4    C3   C2    113.02  3.000
 HPL  H42   C4   H41   106.17  3.000
 HPL  H42   C4   C5    109.38  3.000
 HPL  H41   C4   C5    109.41  3.000
 HPL  H42   C4   C3    109.39  3.000
 HPL  H41   C4   C3    109.38  3.000
 HPL  C5    C4   C3    112.91  3.000
 HPL  H52   C5   H51   106.70  3.000
 HPL  H52   C5   C12   109.55  3.000
 HPL  H51   C5   C12   109.52  3.000
 HPL  H52   C5   C4    109.49  3.000
 HPL  H51   C5   C4    109.51  3.000
 HPL  C12   C5   C4    111.92  3.000
 HPL  H63   C6   H62   107.55  3.000
 HPL  H63   C6   H61   107.61  3.000
 HPL  H62   C6   H61   107.61  3.000
 HPL  H63   C6   C1    111.05  3.000
 HPL  H62   C6   C1    111.06  3.000
 HPL  H61   C6   C1    111.76  3.000
 HPL  H122  C12  H121  106.83  3.000
 HPL  H122  C12  N13   109.65  3.000
 HPL  H121  C12  N13   109.81  3.000
 HPL  H122  C12  C5    109.80  3.000
 HPL  H121  C12  C5    109.78  3.000
 HPL  N13   C12  C5    110.87  3.000
 HPL  H13   N13  C14   117.78  3.000
 HPL  H13   N13  C12   118.77  3.000
 HPL  C14   N13  C12   123.45  3.000
 HPL  H14   C14  O16   122.63  3.000
 HPL  H14   C14  N13   112.34  3.000
 HPL  O16   C14  N13   125.03  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
 HPL  CONST_01  O16  C14  N13  C12     0.00   0.0  0
 HPL  CONST_02  H13  N13  C14  O16   180.00   0.0  0
 HPL  Var_01    C4   C3   C2   C1    179.85  30.0  3
 HPL  Var_02    C5   C4   C3   C2    179.82  30.0  3
 HPL  Var_03    C6   C1   C2   C3    179.86  30.0  1
 HPL  Var_04    C12  C5   C4   C3    179.78  30.0  3
 HPL  Var_05    N13  C12  C5   C4    179.96  30.0  3
 HPL  Var_06    C14  N13  C12  C5   -178.54  30.0  3
 HPL  Var_07    H61  C6   C1   C2    179.89  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
 HPL  plan-1  C12  0.020
 HPL  plan-1  N13  0.020
 HPL  plan-1  C14  0.020
 HPL  plan-1  O16  0.020
 HPL  plan-1  H13  0.020
 HPL  plan-1  H14  0.020

