# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:19:26 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(O)(O)CCCCCNCCCN
#
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
 Q6P  Q6P  7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol  ligand  42  16  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Q6P
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
 Q6P  C10  C  CH2   0  -0.441  -1.2691   0.3216  -0.0169
 Q6P  C11  C  CH2   0  -0.247  -2.5189  -0.5447  -0.0075
 Q6P  C13  C  CH2   0  -0.253  -4.9364  -0.5441  -0.0012
 Q6P  C14  C  CH2   0  -0.452  -6.1833   0.3258   0.0037
 Q6P  C15  C  CH2   0  -0.274  -7.4619  -0.4980   0.0033
 Q6P  C01  C  CH3   0  -0.396   7.3429  -0.8583   0.0474
 Q6P  C03  C  CH2   0  -0.155   5.0222  -0.6941   0.0267
 Q6P  C04  C  CT    0   0.443   3.8475   0.2916   0.0085
 Q6P  C07  C  CH2   0  -0.505   2.5346  -0.5017   0.0036
 Q6P  C08  C  CH2   0  -0.408   1.2727   0.3517  -0.0132
 Q6P  C09  C  CH2   0  -0.419   0.0111  -0.5037  -0.0088
 Q6P  N12  N  NH1   0  -0.600  -3.7275   0.2570   0.0063
 Q6P  N16  N  NH2   0  -0.800  -8.6354   0.3643   0.0215
 Q6P  O02  O  O2    0  -0.481   6.2339   0.0028   0.0398
 Q6P  O05  O  OH1   0  -0.665   3.9169   1.1743   1.0924
 Q6P  O06  O  OH1   0  -0.665   3.9365   1.1561  -1.0889
 Q6P  H1   H  HCH2  0   0.213  -1.2795   0.9668  -0.9028
 Q6P  H2   H  HCH2  0   0.215  -1.2867   0.9871   0.8518
 Q6P  H3   H  HCH2  0   0.182  -2.4842  -1.2405  -0.8628
 Q6P  H4   H  HCH2  0   0.210  -2.5147  -1.1711   0.8913
 Q6P  H5   H  HCH2  0   0.212  -4.9322  -1.1748   0.8943
 Q6P  H6   H  HCH2  0   0.183  -4.9782  -1.2359  -0.8596
 Q6P  H7   H  HCH2  0   0.216  -6.1628   0.9752   0.8853
 Q6P  H8   H  HCH2  0   0.216  -6.1816   0.9827  -0.8725
 Q6P  H9   H  HCH2  0   0.213  -7.4970  -1.1035  -0.9067
 Q6P  H10  H  HCH2  0   0.189  -7.4279  -1.2076   0.8430
 Q6P  H11  H  HCH3  0   0.233   8.2453  -0.2475   0.0577
 Q6P  H12  H  HCH3  0   0.203   7.3553  -1.5070   0.9318
 Q6P  H13  H  HCH3  0   0.203   7.3716  -1.5019  -0.8404
 Q6P  H14  H  HCH2  0   0.199   4.9315  -1.3486   0.9080
 Q6P  H15  H  HCH2  0   0.199   4.9523  -1.3531  -0.8529
 Q6P  H16  H  HCH2  0   0.229   2.5311  -1.1721  -0.8636
 Q6P  H17  H  HCH2  0   0.229   2.5167  -1.1575   0.8817
 Q6P  H18  H  HCH2  0   0.216   1.2606   1.0162   0.8553
 Q6P  H19  H  HCH2  0   0.216   1.2688   0.9957  -0.8972
 Q6P  H20  H  HCH2  0   0.211   0.0168  -1.1548   0.8727
 Q6P  H21  H  HCH2  0   0.211   0.0210  -1.1705  -0.8780
 Q6P  H22  H  HNH1  0   0.333  -3.7294   0.8551  -0.8128
 Q6P  H24  H  HNH2  0   0.345  -9.4717  -0.2044  -0.0153
 Q6P  H25  H  HNH2  0   0.337  -8.6766   0.8468   0.9113
 Q6P  H27  H  HOH1  0   0.453   3.8076   0.6754   1.9083
 Q6P  H28  H  HOH1  0   0.453   3.8157   0.6473  -1.8971

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
 Q6P  O05  C04  single  1.400  0.020  1.400
 Q6P  C04  C03  single  1.534  0.020  1.534
 Q6P  C04  O06  single  1.400  0.020  1.400
 Q6P  C04  C07  single  1.534  0.020  1.534
 Q6P  C03  O02  single  1.398  0.020  1.398
 Q6P  C13  C14  single  1.520  0.020  1.520
 Q6P  C13  N12  single  1.450  0.020  1.450
 Q6P  C14  C15  single  1.521  0.020  1.521
 Q6P  C15  N16  single  1.456  0.020  1.456
 Q6P  C11  N12  single  1.450  0.020  1.450
 Q6P  C11  C10  single  1.521  0.020  1.521
 Q6P  C07  C08  single  1.523  0.020  1.523
 Q6P  C09  C08  single  1.524  0.020  1.524
 Q6P  C09  C10  single  1.523  0.020  1.523
 Q6P  C01  O02  single  1.404  0.020  1.404
 Q6P  C10  H1   single  0.970  0.020  1.090
 Q6P  C10  H2   single  0.970  0.020  1.090
 Q6P  C11  H3   single  0.970  0.020  1.090
 Q6P  C11  H4   single  0.970  0.020  1.090
 Q6P  C13  H5   single  0.970  0.020  1.090
 Q6P  C13  H6   single  0.970  0.020  1.090
 Q6P  C14  H7   single  0.970  0.020  1.090
 Q6P  C14  H8   single  0.970  0.020  1.090
 Q6P  C15  H9   single  0.970  0.020  1.090
 Q6P  C15  H10  single  0.970  0.020  1.090
 Q6P  C01  H11  single  0.970  0.020  1.090
 Q6P  C01  H12  single  0.970  0.020  1.090
 Q6P  C01  H13  single  0.970  0.020  1.090
 Q6P  C03  H14  single  0.970  0.020  1.090
 Q6P  C03  H15  single  0.970  0.020  1.090
 Q6P  C07  H16  single  0.970  0.020  1.090
 Q6P  C07  H17  single  0.970  0.020  1.090
 Q6P  C08  H18  single  0.970  0.020  1.090
 Q6P  C08  H19  single  0.970  0.020  1.090
 Q6P  C09  H20  single  0.970  0.020  1.090
 Q6P  C09  H21  single  0.970  0.020  1.090
 Q6P  N12  H22  single  0.890  0.020  1.040
 Q6P  N16  H24  single  0.890  0.020  1.040
 Q6P  N16  H25  single  0.890  0.020  1.040
 Q6P  O05  H27  single  0.850  0.020  0.980
 Q6P  O06  H28  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
 Q6P  H2   C10  H1   106.46  3.000
 Q6P  H2   C10  C09  109.80  3.000
 Q6P  H1   C10  C09  109.35  3.000
 Q6P  H2   C10  C11  109.16  3.000
 Q6P  H1   C10  C11  109.43  3.000
 Q6P  C09  C10  C11  112.46  3.000
 Q6P  H4   C11  H3   105.98  3.000
 Q6P  H4   C11  N12  108.15  3.000
 Q6P  H3   C11  N12  112.47  3.000
 Q6P  H4   C11  C10  109.13  3.000
 Q6P  H3   C11  C10  109.19  3.000
 Q6P  N12  C11  C10  111.72  3.000
 Q6P  H6   C13  H5   105.98  3.000
 Q6P  H6   C13  N12  112.46  3.000
 Q6P  H5   C13  N12  108.10  3.000
 Q6P  H6   C13  C14  109.28  3.000
 Q6P  H5   C13  C14  109.26  3.000
 Q6P  N12  C13  C14  111.57  3.000
 Q6P  H8   C14  H7   106.76  3.000
 Q6P  H8   C14  C15  109.03  3.000
 Q6P  H7   C14  C15  109.70  3.000
 Q6P  H8   C14  C13  109.83  3.000
 Q6P  H7   C14  C13  109.06  3.000
 Q6P  C15  C14  C13  112.31  3.000
 Q6P  H10  C15  H9   106.20  3.000
 Q6P  H10  C15  N16  113.41  3.000
 Q6P  H9   C15  N16  108.20  3.000
 Q6P  H10  C15  C14  108.86  3.000
 Q6P  H9   C15  C14  109.09  3.000
 Q6P  N16  C15  C14  110.90  3.000
 Q6P  H13  C01  H12  107.77  3.000
 Q6P  H13  C01  H11  108.35  3.000
 Q6P  H12  C01  H11  108.33  3.000
 Q6P  H13  C01  O02  112.10  3.000
 Q6P  H12  C01  O02  112.09  3.000
 Q6P  H11  C01  O02  108.08  3.000
 Q6P  H15  C03  H14  106.16  3.000
 Q6P  H15  C03  O02  111.15  3.000
 Q6P  H14  C03  O02  111.11  3.000
 Q6P  H15  C03  C04  109.06  3.000
 Q6P  H14  C03  C04  109.17  3.000
 Q6P  O02  C03  C04  110.10  3.000
 Q6P  O06  C04  O05  102.39  3.000
 Q6P  O06  C04  C07  111.80  3.000
 Q6P  O05  C04  C07  111.78  3.000
 Q6P  C07  C04  C03  108.85  3.000
 Q6P  O06  C04  C03  110.96  3.000
 Q6P  O05  C04  C03  110.99  3.000
 Q6P  H17  C07  H16  105.54  3.000
 Q6P  H17  C07  C08  109.30  3.000
 Q6P  H16  C07  C08  109.34  3.000
 Q6P  H17  C07  C04  108.71  3.000
 Q6P  H16  C07  C04  108.76  3.000
 Q6P  C08  C07  C04  114.79  3.000
 Q6P  H19  C08  H18  106.50  3.000
 Q6P  H19  C08  C09  109.26  3.000
 Q6P  H18  C08  C09  109.24  3.000
 Q6P  H19  C08  C07  109.98  3.000
 Q6P  H18  C08  C07  109.93  3.000
 Q6P  C09  C08  C07  111.79  3.000
 Q6P  H21  C09  H20  106.05  3.000
 Q6P  H21  C09  C08  109.38  3.000
 Q6P  H20  C09  C08  109.36  3.000
 Q6P  H21  C09  C10  109.46  3.000
 Q6P  H20  C09  C10  109.30  3.000
 Q6P  C08  C09  C10  113.06  3.000
 Q6P  H22  N12  C13  108.66  3.000
 Q6P  H22  N12  C11  108.65  3.000
 Q6P  C13  N12  C11  112.91  3.000
 Q6P  H25  N16  H24  105.43  3.000
 Q6P  H25  N16  C15  109.01  3.000
 Q6P  H24  N16  C15  109.43  3.000
 Q6P  C03  O02  C01  112.27  3.000
 Q6P  H27  O05  C04  108.90  3.000
 Q6P  H28  O06  C04  108.89  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
 Q6P  Var_01  C13  N12  C11  C10   179.28  30.0  3
 Q6P  Var_02  C07  C08  C09  C10   179.66  30.0  3
 Q6P  Var_03  C14  C13  N12  C11  -179.60  30.0  1
 Q6P  Var_04  C08  C09  C10  C11  -179.80  30.0  1
 Q6P  Var_05  N16  C15  C14  C13   179.44  30.0  3
 Q6P  Var_06  N12  C13  C14  C15  -179.70  30.0  1
 Q6P  Var_07  C04  C03  O02  C01  -179.58  30.0  1
 Q6P  Var_08  C08  C07  C04  C03   179.95  30.0  3
 Q6P  Var_09  C09  C08  C07  C04  -179.66  30.0  3
 Q6P  Var_10  O02  C03  C04  C07  -179.64  30.0  3
 Q6P  Var_11  N12  C11  C10  C09   179.08  30.0  1
 Q6P  Var_12  H24  N16  C15  C14   177.83  30.0  3
 Q6P  Var_13  H11  C01  O02  C03  -179.98  30.0  3

