# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:15:27 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: N-prop-2-en-1-ylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CCNc1ccccc1
#
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
 NYL  NYL  'N-prop-2-en-1-ylaniline  '  ligand  21  10  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NYL
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
 NYL  C1    C  CR6   0   0.365  -0.2044   0.0985  -0.4566
 NYL  C2    C  CR16  0  -0.343  -1.2355  -0.0835  -1.3929
 NYL  C3    C  CR16  0  -0.353   1.1085   0.1964  -0.9344
 NYL  N4    N  NH1   0  -0.690  -0.5165   0.2023   0.8805
 NYL  C5    C  CR16  0  -0.245  -0.9605  -0.1523  -2.7463
 NYL  C6    C  CR16  0  -0.244   1.3685   0.1323  -2.2978
 NYL  C7    C  CR16  0  -0.296   0.3448  -0.0415  -3.2170
 NYL  C13   C  CH2   0  -0.328   0.5000   0.1179   1.9062
 NYL  C15   C  C1    0  -0.192  -0.1115   0.3516   3.2515
 NYL  C16   C  C2    0  -0.520  -0.0326  -0.5019   4.2643
 NYL  HC2   H  HCR6  0   0.253  -2.2594  -0.1684  -1.0462
 NYL  HC3   H  HCR6  0   0.262   1.9370   0.3186  -0.2499
 NYL  HN4   H  HNH1  0   0.377  -1.3930  -0.2259   1.1361
 NYL  HC5   H  HCR6  0   0.250  -1.7773  -0.2935  -3.4432
 NYL  HC6   H  HCR6  0   0.249   2.3938   0.2123  -2.6377
 NYL  HC7   H  HCR6  0   0.244   0.5546  -0.0940  -4.2770
 NYL  H131  H  HCH2  0   0.244   1.2482   0.8962   1.7261
 NYL  H132  H  HCH2  0   0.228   1.0350  -0.8417   1.8936
 NYL  H15   H  H     0   0.254  -0.6419   1.2913   3.3757
 NYL  H161  H  H     0   0.243  -0.4785  -0.2815   5.2252
 NYL  H162  H  H     0   0.241   0.4845  -1.4502   4.1739

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
 NYL  C1   C2    aromatic  1.405  0.020  1.405
 NYL  C1   C3    aromatic  1.401  0.020  1.401
 NYL  C1   N4    single    1.377  0.020  1.377
 NYL  C2   C5    aromatic  1.383  0.020  1.383
 NYL  C2   HC2   single    0.930  0.020  1.080
 NYL  C3   C6    aromatic  1.389  0.020  1.389
 NYL  C3   HC3   single    0.930  0.020  1.080
 NYL  N4   C13   single    1.447  0.020  1.447
 NYL  N4   HN4   single    0.890  0.020  1.040
 NYL  C5   C7    aromatic  1.392  0.020  1.392
 NYL  C5   HC5   single    0.930  0.020  1.080
 NYL  C6   C7    aromatic  1.387  0.020  1.387
 NYL  C6   HC6   single    0.930  0.020  1.080
 NYL  C7   HC7   single    0.930  0.020  1.080
 NYL  C13  C15   single    1.496  0.020  1.496
 NYL  C13  H131  single    0.970  0.020  1.090
 NYL  C13  H132  single    0.970  0.020  1.090
 NYL  C15  C16   double    1.327  0.020  1.327
 NYL  C15  H15   single    0.930  0.020  1.080
 NYL  C16  H161  single    0.930  0.020  1.080
 NYL  C16  H162  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
 NYL  N4    C1   C3    122.58  3.000
 NYL  N4    C1   C2    119.38  3.000
 NYL  C3    C1   C2    118.02  3.000
 NYL  HC2   C2   C5    119.79  3.000
 NYL  HC2   C2   C1    119.36  3.000
 NYL  C5    C2   C1    120.86  3.000
 NYL  HC3   C3   C6    118.87  3.000
 NYL  HC3   C3   C1    120.67  3.000
 NYL  C6    C3   C1    120.46  3.000
 NYL  HN4   N4   C13   113.97  3.000
 NYL  HN4   N4   C1    114.27  3.000
 NYL  C13   N4   C1    121.66  3.000
 NYL  HC5   C5   C7    120.01  3.000
 NYL  HC5   C5   C2    119.10  3.000
 NYL  C7    C5   C2    120.89  3.000
 NYL  HC6   C6   C7    120.00  3.000
 NYL  HC6   C6   C3    118.79  3.000
 NYL  C7    C6   C3    121.20  3.000
 NYL  HC7   C7   C6    120.83  3.000
 NYL  HC7   C7   C5    120.61  3.000
 NYL  C6    C7   C5    118.56  3.000
 NYL  H132  C13  H131  106.64  3.000
 NYL  H132  C13  C15   110.23  3.000
 NYL  H131  C13  C15   108.44  3.000
 NYL  H132  C13  N4    112.64  3.000
 NYL  H131  C13  N4    108.79  3.000
 NYL  C15   C13  N4    109.96  3.000
 NYL  H15   C15  C16   119.89  3.000
 NYL  H15   C15  C13   115.95  3.000
 NYL  C16   C15  C13   124.16  3.000
 NYL  H162  C16  H161  116.67  3.000
 NYL  H162  C16  C15   121.84  3.000
 NYL  H161  C16  C15   121.49  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
 NYL  CONST_01  C7    C5   C2   C1     0.00   0.0  0
 NYL  CONST_02  C7    C6   C3   C1     0.00   0.0  0
 NYL  CONST_03  C6    C3   C1   C2     0.00   0.0  0
 NYL  CONST_04  C6    C7   C5   C2     0.00   0.0  0
 NYL  CONST_05  C5    C2   C1   C3     0.00   0.0  0
 NYL  CONST_06  C5    C7   C6   C3     0.00   0.0  0
 NYL  CONST_07  C5    C2   C1   N4   180.00   0.0  0
 NYL  CONST_08  C6    C3   C1   N4   180.00   0.0  0
 NYL  CONST_09  HC5   C5   C2   C1   180.00   0.0  0
 NYL  CONST_10  HC6   C6   C3   C1   180.00   0.0  0
 NYL  CONST_11  HC3   C3   C1   C2   180.00   0.0  0
 NYL  CONST_12  HC7   C7   C5   C2   180.00   0.0  0
 NYL  CONST_13  HC2   C2   C1   C3   180.00   0.0  0
 NYL  CONST_14  C13   N4   C1   C2   180.00   0.0  0
 NYL  CONST_15  C13   N4   C1   C3     0.00   0.0  0
 NYL  Var_01    C15   C13  N4   C1   176.35  30.0  3
 NYL  Var_02    C16   C15  C13  N4   123.47  30.0  3
 NYL  Var_03    H161  C16  C15  C13  179.01   0.0  2

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
 NYL  plan-1  C1    0.020
 NYL  plan-1  C2    0.020
 NYL  plan-1  C3    0.020
 NYL  plan-1  N4    0.020
 NYL  plan-1  C5    0.020
 NYL  plan-1  C6    0.020
 NYL  plan-1  C7    0.020
 NYL  plan-1  HC2   0.020
 NYL  plan-1  HC3   0.020
 NYL  plan-1  HC5   0.020
 NYL  plan-1  HC6   0.020
 NYL  plan-1  HC7   0.020
 NYL  plan-2  C1    0.020
 NYL  plan-2  N4    0.020
 NYL  plan-2  C13   0.020
 NYL  plan-2  HN4   0.020
 NYL  plan-3  C13   0.020
 NYL  plan-3  C15   0.020
 NYL  plan-3  C16   0.020
 NYL  plan-3  H15   0.020
 NYL  plan-3  H161  0.020
 NYL  plan-3  H162  0.020

