# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:55:50 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: N-[4-(hydroxymethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(CO)cc1
#
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
 L3V  L3V  N-[4-(hydroxymethyl)phenyl]acetamide  ligand  23  12  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L3V
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
 L3V  C01  C  CH3   0  -0.782  -14.5836  -21.9232  -2.1226
 L3V  C02  C  C     0   0.511  -15.3767  -22.3109  -0.9000
 L3V  N03  N  NH1   0  -0.734  -16.2543  -21.3619  -0.4830
 L3V  C04  C  CR6   0   0.359  -17.1054  -21.3582   0.6261
 L3V  C05  C  CR16  0  -0.304  -17.2799  -22.4373   1.4969
 L3V  C06  C  CR16  0  -0.269  -18.1607  -22.3254   2.5618
 L3V  C07  C  CR6   0   0.064  -18.8891  -21.1634   2.7981
 L3V  C08  C  CH2   0  -0.220  -19.8427  -21.0760   3.9543
 L3V  C09  C  CR16  0  -0.293  -18.7030  -20.0957   1.9283
 L3V  C10  C  CR16  0  -0.334  -17.8300  -20.1881   0.8575
 L3V  O11  O  O     0  -0.474  -15.2130  -23.3801  -0.3382
 L3V  O1   O  OH1   0  -0.668  -19.1355  -21.3216   5.1519
 L3V  H1   H  HCH3  0   0.269  -14.5311  -22.7686  -2.8060
 L3V  H2   H  HCH3  0   0.254  -14.9928  -21.0672  -2.6559
 L3V  H3   H  HCH3  0   0.275  -13.5637  -21.6790  -1.8218
 L3V  H4   H  HNH1  0   0.415  -16.2818  -20.5180  -1.0344
 L3V  H5   H  HCR6  0   0.278  -16.7433  -23.3599   1.3514
 L3V  H6   H  HCR6  0   0.252  -18.2821  -23.1793   3.2175
 L3V  H7   H  HCH2  0   0.210  -20.3176  -20.0868   3.9579
 L3V  H8   H  HCH2  0   0.211  -20.6471  -21.8097   3.8158
 L3V  H9   H  HCR6  0   0.255  -19.2455  -19.1708   2.0842
 L3V  H10  H  HCR6  0   0.268  -17.7050  -19.3376   0.1972
 L3V  H11  H  HOH1  0   0.455  -19.7751  -21.3619   5.8693

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
 L3V  C01  C02  single    1.508  0.020  1.508
 L3V  C02  O11  double    1.219  0.020  1.219
 L3V  C02  N03  single    1.358  0.020  1.358
 L3V  N03  C04  single    1.398  0.020  1.398
 L3V  C10  C04  aromatic  1.396  0.020  1.396
 L3V  C10  C09  aromatic  1.385  0.020  1.385
 L3V  C04  C05  aromatic  1.398  0.020  1.398
 L3V  C09  C07  aromatic  1.390  0.020  1.390
 L3V  C05  C06  aromatic  1.386  0.020  1.386
 L3V  C07  C06  aromatic  1.392  0.020  1.392
 L3V  C07  C08  single    1.501  0.020  1.501
 L3V  C08  O1   single    1.412  0.020  1.412
 L3V  C01  H1   single    0.970  0.020  1.090
 L3V  C01  H2   single    0.970  0.020  1.090
 L3V  C01  H3   single    0.970  0.020  1.090
 L3V  N03  H4   single    0.860  0.020  1.020
 L3V  C05  H5   single    0.930  0.020  1.080
 L3V  C06  H6   single    0.930  0.020  1.080
 L3V  C08  H7   single    0.970  0.020  1.090
 L3V  C08  H8   single    0.970  0.020  1.090
 L3V  C09  H9   single    0.930  0.020  1.080
 L3V  C10  H10  single    0.930  0.020  1.080
 L3V  O1   H11  single    0.850  0.020  0.980

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
 L3V  H3   C01  H2   108.09  3.000
 L3V  H3   C01  H1   107.57  3.000
 L3V  H2   C01  H1   108.75  3.000
 L3V  H3   C01  C02  109.00  3.000
 L3V  H2   C01  C02  113.69  3.000
 L3V  H1   C01  C02  109.55  3.000
 L3V  O11  C02  N03  123.93  3.000
 L3V  N03  C02  C01  114.15  3.000
 L3V  O11  C02  C01  121.91  3.000
 L3V  H4   N03  C04  114.52  3.000
 L3V  H4   N03  C02  115.75  3.000
 L3V  C04  N03  C02  129.70  3.000
 L3V  C10  C04  C05  118.63  3.000
 L3V  C05  C04  N03  124.63  3.000
 L3V  C10  C04  N03  116.73  3.000
 L3V  H5   C05  C06  119.29  3.000
 L3V  H5   C05  C04  121.00  3.000
 L3V  C06  C05  C04  119.71  3.000
 L3V  H6   C06  C07  119.78  3.000
 L3V  H6   C06  C05  118.20  3.000
 L3V  C07  C06  C05  122.03  3.000
 L3V  C09  C07  C08  121.49  3.000
 L3V  C08  C07  C06  120.79  3.000
 L3V  C09  C07  C06  117.72  3.000
 L3V  H8   C08  H7   106.61  3.000
 L3V  H8   C08  O1   110.96  3.000
 L3V  H7   C08  O1   111.75  3.000
 L3V  H8   C08  C07  109.24  3.000
 L3V  H7   C08  C07  109.27  3.000
 L3V  O1   C08  C07  108.96  3.000
 L3V  H9   C09  C10  118.94  3.000
 L3V  H9   C09  C07  119.92  3.000
 L3V  C10  C09  C07  121.14  3.000
 L3V  H10  C10  C09  119.43  3.000
 L3V  H10  C10  C04  119.80  3.000
 L3V  C09  C10  C04  120.77  3.000
 L3V  H11  O1   C08  107.87  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
 L3V  CONST_01  C07  C09  C10  C04     0.00   0.0  0
 L3V  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 L3V  CONST_03  C09  C10  C04  C05     0.00   0.0  0
 L3V  CONST_04  C09  C07  C06  C05     0.00   0.0  0
 L3V  CONST_05  C10  C04  C05  C06     0.00   0.0  0
 L3V  CONST_06  C10  C09  C07  C06     0.00   0.0  0
 L3V  CONST_07  C09  C10  C04  N03   180.00   0.0  0
 L3V  CONST_08  C06  C05  C04  N03   180.00   0.0  0
 L3V  CONST_09  C08  C07  C06  C05   180.00   0.0  0
 L3V  CONST_10  C10  C09  C07  C08   180.00   0.0  0
 L3V  CONST_11  H9   C09  C10  C04   180.00   0.0  0
 L3V  CONST_12  H6   C06  C05  C04   180.00   0.0  0
 L3V  CONST_13  H10  C10  C04  C05   180.00   0.0  0
 L3V  CONST_14  H5   C05  C06  C07   180.00   0.0  0
 L3V  CONST_15  C10  C04  N03  C02   180.00   0.0  0
 L3V  CONST_16  C05  C04  N03  C02     0.00   0.0  0
 L3V  CONST_17  H4   N03  C04  C05   180.00   0.0  0
 L3V  CONST_18  C04  N03  C02  C01   180.00   0.0  0
 L3V  CONST_19  O11  C02  N03  C04     0.00   0.0  0
 L3V  Var_01    O1   C08  C07  C06    58.08  30.0  2
 L3V  Var_02    H1   C01  C02  N03  -137.09  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
 L3V  plan-1  N03  0.020
 L3V  plan-1  C04  0.020
 L3V  plan-1  C05  0.020
 L3V  plan-1  C06  0.020
 L3V  plan-1  C07  0.020
 L3V  plan-1  C08  0.020
 L3V  plan-1  C09  0.020
 L3V  plan-1  C10  0.020
 L3V  plan-1  H5   0.020
 L3V  plan-1  H6   0.020
 L3V  plan-1  H9   0.020
 L3V  plan-1  H10  0.020
 L3V  plan-2  C01  0.020
 L3V  plan-2  C02  0.020
 L3V  plan-2  N03  0.020
 L3V  plan-2  C04  0.020
 L3V  plan-2  O11  0.020
 L3V  plan-2  H4   0.020

