# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:31:20 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: [4-(aminomethyl)phenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(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
 4AL  4AL  '[4-(aminomethyl)phenyl]methanol'  ligand  21  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4AL
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
 4AL  C    C  CH2   0  -0.229  -2.8591   0.0541  -0.5316
 4AL  N    N  NH2   0  -0.792   3.6271  -0.6571  -0.3739
 4AL  O    O  OH1   0  -0.668  -3.4813  -0.3865   0.6602
 4AL  C1   C  CR6   0   0.073  -1.3771   0.1009  -0.3000
 4AL  C2   C  CR16  0  -0.271  -0.6113  -1.0620  -0.3573
 4AL  C3   C  CR16  0  -0.276   0.7518  -1.0315  -0.1090
 4AL  C4   C  CR6   0   0.084   1.3906   0.1651   0.2141
 4AL  C5   C  CR16  0  -0.299   0.6269   1.3258   0.2680
 4AL  C6   C  CR16  0  -0.281  -0.7398   1.2935   0.0199
 4AL  C7   C  CH2   0  -0.341   2.8671   0.2028   0.5171
 4AL  H    H  HCH2  0   0.206  -3.0790  -0.6226  -1.3661
 4AL  HA   H  HCH2  0   0.207  -3.2131   1.0497  -0.8250
 4AL  HN   H  HNH2  0   0.343   3.6411  -0.2541  -1.3025
 4AL  HNA  H  HNH2  0   0.353   4.5907  -0.6871  -0.0672
 4AL  HO   H  HOH1  0   0.454  -4.4276  -0.4395   0.4939
 4AL  H2   H  HCR6  0   0.246  -1.0853  -2.0032  -0.6117
 4AL  H3   H  HCR6  0   0.245   1.3322  -1.9430  -0.1742
 4AL  H5   H  HCR6  0   0.246   1.1034   2.2705   0.5040
 4AL  H6   H  HCR6  0   0.247  -1.3133   2.2125   0.0637
 4AL  H7   H  HCH2  0   0.239   3.0240  -0.1567   1.5385
 4AL  H7A  H  HCH2  0   0.214   3.1968   1.2504   0.5164

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
 4AL  C   O    single    1.415  0.020  1.415
 4AL  C   C1   single    1.501  0.020  1.501
 4AL  N   C7   single    1.453  0.020  1.453
 4AL  C1  C2   aromatic  1.394  0.020  1.394
 4AL  C1  C6   aromatic  1.389  0.020  1.389
 4AL  C2  C3   aromatic  1.386  0.020  1.386
 4AL  C3  C4   aromatic  1.394  0.020  1.394
 4AL  C4  C5   aromatic  1.391  0.020  1.391
 4AL  C4  C7   single    1.508  0.020  1.508
 4AL  C5  C6   aromatic  1.389  0.020  1.389
 4AL  C   H    single    0.970  0.020  1.090
 4AL  C   HA   single    0.970  0.020  1.090
 4AL  N   HN   single    0.890  0.020  1.040
 4AL  N   HNA  single    0.890  0.020  1.040
 4AL  O   HO   single    0.850  0.020  0.980
 4AL  C2  H2   single    0.930  0.020  1.080
 4AL  C3  H3   single    0.930  0.020  1.080
 4AL  C5  H5   single    0.930  0.020  1.080
 4AL  C6  H6   single    0.930  0.020  1.080
 4AL  C7  H7   single    0.970  0.020  1.090
 4AL  C7  H7A  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
 4AL  HA   C   H   106.97  3.000
 4AL  HA   C   C1  109.37  3.000
 4AL  H    C   C1  109.55  3.000
 4AL  HA   C   O   111.48  3.000
 4AL  H    C   O   111.14  3.000
 4AL  C1   C   O   108.30  3.000
 4AL  HNA  N   HN  106.07  3.000
 4AL  HNA  N   C7  109.26  3.000
 4AL  HN   N   C7  109.52  3.000
 4AL  HO   O   C   107.70  3.000
 4AL  C6   C1  C2  118.28  3.000
 4AL  C6   C1  C   121.01  3.000
 4AL  C2   C1  C   120.68  3.000
 4AL  H2   C2  C3  119.42  3.000
 4AL  H2   C2  C1  119.60  3.000
 4AL  C3   C2  C1  120.98  3.000
 4AL  H3   C3  C4  119.39  3.000
 4AL  H3   C3  C2  119.87  3.000
 4AL  C4   C3  C2  120.74  3.000
 4AL  C7   C4  C5  120.61  3.000
 4AL  C7   C4  C3  121.11  3.000
 4AL  C5   C4  C3  118.27  3.000
 4AL  H5   C5  C6  119.44  3.000
 4AL  H5   C5  C4  119.63  3.000
 4AL  C6   C5  C4  120.93  3.000
 4AL  H6   C6  C5  119.57  3.000
 4AL  H6   C6  C1  119.62  3.000
 4AL  C5   C6  C1  120.81  3.000
 4AL  H7A  C7  H7  105.72  3.000
 4AL  H7A  C7  C4  108.53  3.000
 4AL  H7   C7  C4  108.65  3.000
 4AL  H7A  C7  N   114.03  3.000
 4AL  H7   C7  N   107.64  3.000
 4AL  C4   C7  N   111.97  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
 4AL  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 4AL  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 4AL  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 4AL  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4AL  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 4AL  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 4AL  CONST_07  C3  C2  C1  C   180.00   0.0  0
 4AL  CONST_08  C5  C6  C1  C   180.00   0.0  0
 4AL  CONST_09  C7  C4  C3  C2  180.00   0.0  0
 4AL  CONST_10  C7  C4  C5  C6  180.00   0.0  0
 4AL  CONST_11  H3  C3  C2  C1  180.00   0.0  0
 4AL  CONST_12  H5  C5  C6  C1  180.00   0.0  0
 4AL  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 4AL  CONST_14  H2  C2  C3  C4  180.00   0.0  0
 4AL  Var_01    C3  C4  C7  N    40.51  30.0  2
 4AL  Var_02    C2  C1  C   O    79.85  30.0  2
 4AL  Var_03    HN  N   C7  C4   70.91  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
 4AL  plan-1  C   0.020
 4AL  plan-1  C1  0.020
 4AL  plan-1  C2  0.020
 4AL  plan-1  C3  0.020
 4AL  plan-1  C4  0.020
 4AL  plan-1  C5  0.020
 4AL  plan-1  C6  0.020
 4AL  plan-1  C7  0.020
 4AL  plan-1  H2  0.020
 4AL  plan-1  H3  0.020
 4AL  plan-1  H5  0.020
 4AL  plan-1  H6  0.020

