# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:34:06 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCO)CCCCCO
#
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
 96E  96E  5-[2-hydroxyethyl(propyl)amino]pentan-1-ol  ligand  36  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_96E
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
 96E  C10  C  CH2   0  -0.424   2.3734  -0.2683  -0.5218
 96E  O01  O  OH1   0  -0.664  -2.9007   2.2592  -0.3861
 96E  C02  C  CH2   0  -0.163  -1.6974   2.2095   0.3509
 96E  C03  C  CH2   0  -0.354  -1.5844   0.8881   1.0971
 96E  N04  N  NT    0  -0.425  -1.3621  -0.3235   0.3302
 96E  C05  C  CH2   0  -0.226  -2.4905  -0.8204  -0.4416
 96E  C06  C  CH2   0  -0.457  -3.7670  -1.0279   0.3616
 96E  C07  C  CH3   0  -0.665  -4.8006  -1.8092  -0.4390
 96E  C08  C  CH2   0  -0.253  -0.1483  -0.3201  -0.4658
 96E  C09  C  CH2   0  -0.444   1.1263  -0.0967   0.3363
 96E  C11  C  CH2   0  -0.452   3.6629  -0.0668   0.2639
 96E  C12  C  CH2   0  -0.137   4.8895  -0.2028  -0.6159
 96E  O13  O  OH1   0  -0.676   6.0489  -0.0085   0.1673
 96E  H1   H  HCH2  0   0.215   2.3733  -1.2660  -0.9738
 96E  H2   H  HCH2  0   0.214   2.3401   0.4425  -1.3547
 96E  H3   H  HOH1  0   0.451  -2.9009   3.0702  -0.9023
 96E  H4   H  HCH2  0   0.193  -0.8239   2.3484  -0.3002
 96E  H5   H  HCH2  0   0.195  -1.6553   3.0124   1.0998
 96E  H6   H  HCH2  0   0.239  -0.7593   1.0018   1.8055
 96E  H7   H  HCH2  0   0.243  -2.4716   0.7570   1.7211
 96E  H9   H  HCH2  0   0.184  -2.7204  -0.1942  -1.3168
 96E  H10  H  HCH2  0   0.206  -2.1860  -1.7938  -0.8429
 96E  H11  H  HCH2  0   0.213  -3.5284  -1.5632   1.2852
 96E  H12  H  HCH2  0   0.221  -4.1955  -0.0673   0.6540
 96E  H13  H  HCH3  0   0.217  -4.4294  -2.8005  -0.7055
 96E  H14  H  HCH3  0   0.230  -5.7238  -1.9417   0.1255
 96E  H15  H  HCH3  0   0.218  -5.0545  -1.2932  -1.3668
 96E  H16  H  HCH2  0   0.222  -0.0791  -1.3016  -0.9461
 96E  H17  H  HCH2  0   0.184  -0.1842   0.4083  -1.2945
 96E  H18  H  HCH2  0   0.216   1.1488  -0.8012   1.1739
 96E  H19  H  HCH2  0   0.218   1.1397   0.9060   0.7733
 96E  H20  H  HCH2  0   0.218   3.6577   0.9241   0.7295
 96E  H21  H  HCH2  0   0.187   4.8878  -1.1949  -1.0877
 96E  H22  H  HOH1  0   0.452   6.8156  -0.1039  -0.4043
 96E  H8   H  HCH2  0   0.219   3.7143  -0.7979   1.0770
 96E  H23  H  HCH2  0   0.186   4.8319   0.5318  -1.4306

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
 96E  N04  C05  single  1.455  0.020  1.455
 96E  N04  C08  single  1.452  0.020  1.452
 96E  N04  C03  single  1.451  0.020  1.451
 96E  C05  C06  single  1.522  0.020  1.522
 96E  C06  C07  single  1.523  0.020  1.523
 96E  C09  C08  single  1.522  0.020  1.522
 96E  C09  C10  single  1.523  0.020  1.523
 96E  C02  C03  single  1.522  0.020  1.522
 96E  C02  O01  single  1.412  0.020  1.412
 96E  C11  C10  single  1.523  0.020  1.523
 96E  C11  C12  single  1.516  0.020  1.516
 96E  O13  C12  single  1.413  0.020  1.413
 96E  C10  H1   single  0.970  0.020  1.090
 96E  C10  H2   single  0.970  0.020  1.090
 96E  O01  H3   single  0.850  0.020  0.980
 96E  C02  H4   single  0.970  0.020  1.090
 96E  C02  H5   single  0.970  0.020  1.090
 96E  C03  H6   single  0.970  0.020  1.090
 96E  C03  H7   single  0.970  0.020  1.090
 96E  C05  H9   single  0.970  0.020  1.090
 96E  C05  H10  single  0.970  0.020  1.090
 96E  C06  H11  single  0.970  0.020  1.090
 96E  C06  H12  single  0.970  0.020  1.090
 96E  C07  H13  single  0.970  0.020  1.090
 96E  C07  H14  single  0.970  0.020  1.090
 96E  C07  H15  single  0.970  0.020  1.090
 96E  C08  H16  single  0.970  0.020  1.090
 96E  C08  H17  single  0.970  0.020  1.090
 96E  C09  H18  single  0.970  0.020  1.090
 96E  C09  H19  single  0.970  0.020  1.090
 96E  C11  H20  single  0.970  0.020  1.090
 96E  C12  H21  single  0.970  0.020  1.090
 96E  O13  H22  single  0.850  0.020  0.980
 96E  C11  H8   single  0.970  0.020  1.090
 96E  C12  H23  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
 96E  H2   C10  H1   106.10  3.000
 96E  H2   C10  C11  109.39  3.000
 96E  H1   C10  C11  109.48  3.000
 96E  H2   C10  C09  109.28  3.000
 96E  H1   C10  C09  109.57  3.000
 96E  C11  C10  C09  112.80  3.000
 96E  H3   O01  C02  108.07  3.000
 96E  H5   C02  H4   106.33  3.000
 96E  H5   C02  C03  107.30  3.000
 96E  H4   C02  C03  109.96  3.000
 96E  H5   C02  O01  111.27  3.000
 96E  H4   C02  O01  111.35  3.000
 96E  C03  C02  O01  110.48  3.000
 96E  H7   C03  H6   104.78  3.000
 96E  H7   C03  N04  109.03  3.000
 96E  H6   C03  N04  108.28  3.000
 96E  H7   C03  C02  108.90  3.000
 96E  H6   C03  C02  106.47  3.000
 96E  N04  C03  C02  118.51  3.000
 96E  C08  N04  C05  111.01  3.000
 96E  C08  N04  C03  114.58  3.000
 96E  C05  N04  C03  116.54  3.000
 96E  H10  C05  H9   105.80  3.000
 96E  H10  C05  C06  107.76  3.000
 96E  H9   C05  C06  108.78  3.000
 96E  H10  C05  N04  106.39  3.000
 96E  H9   C05  N04  112.94  3.000
 96E  C06  C05  N04  114.65  3.000
 96E  H12  C06  H11  106.87  3.000
 96E  H12  C06  C07  109.01  3.000
 96E  H11  C06  C07  109.92  3.000
 96E  H12  C06  C05  110.52  3.000
 96E  H11  C06  C05  109.23  3.000
 96E  C07  C06  C05  111.20  3.000
 96E  H15  C07  H14  107.49  3.000
 96E  H15  C07  H13  107.51  3.000
 96E  H14  C07  H13  107.70  3.000
 96E  H15  C07  C06  111.23  3.000
 96E  H14  C07  C06  111.40  3.000
 96E  H13  C07  C06  111.31  3.000
 96E  H17  C08  H16  105.33  3.000
 96E  H17  C08  C09  109.02  3.000
 96E  H16  C08  C09  108.05  3.000
 96E  H17  C08  N04  112.71  3.000
 96E  H16  C08  N04  106.93  3.000
 96E  C09  C08  N04  114.30  3.000
 96E  H19  C09  H18  106.50  3.000
 96E  H19  C09  C08  110.81  3.000
 96E  H18  C09  C08  109.02  3.000
 96E  H19  C09  C10  108.55  3.000
 96E  H18  C09  C10  109.97  3.000
 96E  C08  C09  C10  111.84  3.000
 96E  H8   C11  H20  106.79  3.000
 96E  H8   C11  C12  109.47  3.000
 96E  H20  C11  C12  109.38  3.000
 96E  H8   C11  C10  109.54  3.000
 96E  H20  C11  C10  109.58  3.000
 96E  C12  C11  C10  111.95  3.000
 96E  H23  C12  H21  106.58  3.000
 96E  H23  C12  O13  111.24  3.000
 96E  H21  C12  O13  111.32  3.000
 96E  H23  C12  C11  109.15  3.000
 96E  H21  C12  C11  109.21  3.000
 96E  O13  C12  C11  109.27  3.000
 96E  H22  O13  C12  108.14  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
 96E  Var_01  N04  C08  C09  C10   173.20  30.0  3
 96E  Var_02  O13  C12  C11  C10  -179.90  30.0  3
 96E  Var_03  N04  C03  C02  O01    69.90  30.0  3
 96E  Var_04  C05  N04  C03  C02   -72.65  30.0  2
 96E  Var_05  C06  C05  N04  C03   -53.83  30.0  3
 96E  Var_06  C09  C08  N04  C03    57.62  30.0  3
 96E  Var_07  C07  C06  C05  N04  -168.30  30.0  3
 96E  Var_08  C11  C10  C09  C08  -179.27  30.0  3
 96E  Var_09  C12  C11  C10  C09  -178.37  30.0  1
 96E  Var_10  H13  C07  C06  C05    60.96  30.0  3

