# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 20:32:02 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCNCCNCCNCCN
#
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
 PAW  PAW  N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine  ligand  36  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PAW
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
 PAW  N1    N  NH2   0  -0.791  -1.6105  1.8321  -1.0232
 PAW  C2    C  CH2   0  -0.307  -0.2567  1.9680  -0.5128
 PAW  C3    C  CH2   0  -0.274  -0.1364  1.9833   1.0078
 PAW  C5    C  CH2   0  -0.272   1.4074  2.1910   2.8611
 PAW  C6    C  CH2   0  -0.275   2.8717  2.3584   3.2345
 PAW  N4    N  NH1   0  -0.603   1.2448  2.1257   1.4225
 PAW  N7    N  NH1   0  -0.606   3.0318  2.4249   4.6735
 PAW  C8    C  CH2   0  -0.273   4.4171  2.4919   5.0927
 PAW  C9    C  CH2   0  -0.273   4.5232  2.4954   6.6095
 PAW  N10   N  NH1   0  -0.605   5.9100  2.5127   7.0276
 PAW  C11   C  CH2   0  -0.260   6.0785  2.4464   8.4659
 PAW  C12   C  CH2   0  -0.297   7.5517  2.3900   8.8381
 PAW  N13   N  NH2   0  -0.802   7.7094  2.3078  10.2827
 PAW  HN11  H  HNH2  0   0.340  -2.1869  2.5807  -0.6579
 PAW  HN12  H  HNH2  0   0.339  -2.0222  0.9746  -0.6753
 PAW  H21   H  HCH2  0   0.215   0.3448  1.1462  -0.9142
 PAW  H22   H  HCH2  0   0.217   0.1772  2.8882  -0.9122
 PAW  H31   H  HCH2  0   0.212  -0.7035  2.8343   1.4002
 PAW  H32   H  HCH2  0   0.184  -0.6159  1.0778   1.4167
 PAW  H51   H  HCH2  0   0.215   0.8393  3.0527   3.2284
 PAW  H52   H  HCH2  0   0.189   1.0052  1.3089   3.3840
 PAW  H61   H  HCH2  0   0.216   3.4358  1.4930   2.8706
 PAW  H62   H  HCH2  0   0.191   3.2793  3.2369   2.7100
 PAW  HN4   H  HNH1  0   0.337   1.7722  1.3342   1.0710
 PAW  HN7   H  HNH1  0   0.338   2.5448  3.2445   5.0181
 PAW  H81   H  HCH2  0   0.188   4.9446  3.3706   4.6845
 PAW  H82   H  HCH2  0   0.218   4.9396  1.6118   4.7070
 PAW  H91   H  HCH2  0   0.218   4.0550  1.5853   6.9956
 PAW  H92   H  HCH2  0   0.188   3.9436  3.3407   7.0178
 PAW  HN10  H  HNH1  0   0.337   6.3453  3.3627   6.6874
 PAW  H111  H  HCH2  0   0.213   5.5842  1.5363   8.8234
 PAW  H112  H  HCH2  0   0.188   5.6055  3.2863   8.9992
 PAW  H121  H  HCH2  0   0.215   8.0430  3.3048   8.4931
 PAW  H122  H  HCH2  0   0.193   8.0169  1.5597   8.2891
 PAW  H131  H  HNH2  0   0.348   8.6933  2.3385  10.5156
 PAW  H132  H  HNH2  0   0.339   7.3836  1.4040  10.6030

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
 PAW  N1   C2    single  1.453  0.020  1.453
 PAW  N1   HN11  single  0.890  0.020  1.040
 PAW  N1   HN12  single  0.890  0.020  1.040
 PAW  C2   C3    single  1.525  0.020  1.525
 PAW  C2   H21   single  0.970  0.020  1.090
 PAW  C2   H22   single  0.970  0.020  1.090
 PAW  C3   N4    single  1.449  0.020  1.449
 PAW  C3   H31   single  0.970  0.020  1.090
 PAW  C3   H32   single  0.970  0.020  1.090
 PAW  C5   N4    single  1.449  0.020  1.449
 PAW  C5   C6    single  1.520  0.020  1.520
 PAW  C5   H51   single  0.970  0.020  1.090
 PAW  C5   H52   single  0.970  0.020  1.090
 PAW  C6   N7    single  1.449  0.020  1.449
 PAW  C6   H61   single  0.970  0.020  1.090
 PAW  C6   H62   single  0.970  0.020  1.090
 PAW  N4   HN4   single  0.890  0.020  1.040
 PAW  N7   C8    single  1.449  0.020  1.449
 PAW  N7   HN7   single  0.890  0.020  1.040
 PAW  C8   C9    single  1.521  0.020  1.521
 PAW  C8   H81   single  0.970  0.020  1.090
 PAW  C8   H82   single  0.970  0.020  1.090
 PAW  C9   N10   single  1.449  0.020  1.449
 PAW  C9   H91   single  0.970  0.020  1.090
 PAW  C9   H92   single  0.970  0.020  1.090
 PAW  N10  C11   single  1.450  0.020  1.450
 PAW  N10  HN10  single  0.890  0.020  1.040
 PAW  C11  C12   single  1.520  0.020  1.520
 PAW  C11  H111  single  0.970  0.020  1.090
 PAW  C11  H112  single  0.970  0.020  1.090
 PAW  C12  N13   single  1.456  0.020  1.456
 PAW  C12  H121  single  0.970  0.020  1.090
 PAW  C12  H122  single  0.970  0.020  1.090
 PAW  N13  H131  single  0.890  0.020  1.040
 PAW  N13  H132  single  0.890  0.020  1.040

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
 PAW  HN12  N1   HN11  105.70  3.000
 PAW  HN12  N1   C2    109.71  3.000
 PAW  HN11  N1   C2    109.53  3.000
 PAW  H22   C2   H21   106.26  3.000
 PAW  H22   C2   C3    108.94  3.000
 PAW  H21   C2   C3    109.25  3.000
 PAW  H22   C2   N1    108.68  3.000
 PAW  H21   C2   N1    108.23  3.000
 PAW  C3    C2   N1    115.12  3.000
 PAW  H32   C3   H31   106.25  3.000
 PAW  H32   C3   N4    112.88  3.000
 PAW  H31   C3   N4    108.34  3.000
 PAW  H32   C3   C2    109.08  3.000
 PAW  H31   C3   C2    108.91  3.000
 PAW  N4    C3   C2    111.19  3.000
 PAW  H52   C5   H51   106.34  3.000
 PAW  H52   C5   N4    113.22  3.000
 PAW  H51   C5   N4    108.07  3.000
 PAW  H52   C5   C6    108.86  3.000
 PAW  H51   C5   C6    109.29  3.000
 PAW  N4    C5   C6    110.91  3.000
 PAW  H62   C6   H61   106.34  3.000
 PAW  H62   C6   N7    113.29  3.000
 PAW  H61   C6   N7    108.01  3.000
 PAW  H62   C6   C5    109.10  3.000
 PAW  H61   C6   C5    109.11  3.000
 PAW  N7    C6   C5    110.81  3.000
 PAW  HN4   N4   C5    108.71  3.000
 PAW  HN4   N4   C3    108.65  3.000
 PAW  C5    N4   C3    113.29  3.000
 PAW  HN7   N7   C8    108.88  3.000
 PAW  HN7   N7   C6    108.75  3.000
 PAW  C8    N7   C6    113.27  3.000
 PAW  H82   C8   H81   106.38  3.000
 PAW  H82   C8   C9    108.68  3.000
 PAW  H81   C8   C9    109.50  3.000
 PAW  H82   C8   N7    108.51  3.000
 PAW  H81   C8   N7    112.77  3.000
 PAW  C9    C8   N7    110.82  3.000
 PAW  H92   C9   H91   106.38  3.000
 PAW  H92   C9   N10   112.77  3.000
 PAW  H91   C9   N10   108.54  3.000
 PAW  H92   C9   C8    109.52  3.000
 PAW  H91   C9   C8    108.68  3.000
 PAW  N10   C9   C8    110.78  3.000
 PAW  HN10  N10  C11   108.74  3.000
 PAW  HN10  N10  C9    108.92  3.000
 PAW  C11   N10  C9    113.39  3.000
 PAW  H112  C11  H111  106.36  3.000
 PAW  H112  C11  C12   109.01  3.000
 PAW  H111  C11  C12   109.05  3.000
 PAW  H112  C11  N10   113.30  3.000
 PAW  H111  C11  N10   108.01  3.000
 PAW  C12   C11  N10   110.93  3.000
 PAW  H122  C12  H121  106.50  3.000
 PAW  H122  C12  N13   114.04  3.000
 PAW  H121  C12  N13   108.15  3.000
 PAW  H122  C12  C11   108.42  3.000
 PAW  H121  C12  C11   109.08  3.000
 PAW  N13   C12  C11   110.49  3.000
 PAW  H132  N13  H131  105.49  3.000
 PAW  H132  N13  C12   109.23  3.000
 PAW  H131  N13  C12   109.40  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
 PAW  Var_01  N4    C3   C2   N1   -179.83  30.0  3
 PAW  Var_02  C5    N4   C3   C2    178.04  30.0  3
 PAW  Var_03  C6    C5   N4   C3   -179.25  30.0  1
 PAW  Var_04  C8    N7   C6   C5    175.99  30.0  3
 PAW  Var_05  C9    C8   N7   C6   -177.41  30.0  3
 PAW  Var_06  N7    C6   C5   N4    179.94  30.0  3
 PAW  Var_07  N10   C9   C8   N7    177.89  30.0  3
 PAW  Var_08  C11   N10  C9   C8   -176.97  30.0  3
 PAW  Var_09  C12   C11  N10  C9    176.84  30.0  3
 PAW  Var_10  N13   C12  C11  N10  -179.33  30.0  3
 PAW  Var_11  HN11  N1   C2   C3     57.07  30.0  3
 PAW  Var_12  H131  N13  C12  C11  -175.95  30.0  3

