# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX
#   - file written: Fri Aug 27 15:09:04 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: N,N'-bis(2-aminoethyl)ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCNCCNCCN
#
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
 104  104  N,N'-bis(2-aminoethyl)ethane-1,2-diamine  ligand  28  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_104
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
 104  N1    N  NH2   0  -0.802  -0.2897   0.0753   5.4722
 104  C2    C  CH2   0  -0.299   0.5044  -0.0251   4.2570
 104  C3    C  CH2   0  -0.261  -0.3962   0.0266   3.0332
 104  N4    N  NH1   0  -0.604   0.3818  -0.0543   1.8131
 104  C5    C  CH2   0  -0.274  -0.4324  -0.0054   0.6152
 104  C6    C  CH2   0  -0.276   0.4344  -0.0834  -0.6312
 104  N7    N  NH1   0  -0.604  -0.3770  -0.0347  -1.8311
 104  C8    C  CH2   0  -0.261   0.4093  -0.0625  -3.0484
 104  C9    C  CH2   0  -0.299  -0.4822   0.0048  -4.2782
 104  N10   N  NH2   0  -0.802   0.3253  -0.0026  -5.4889
 104  H11   H  HNH2  0   0.339  -0.6873   1.0044   5.5354
 104  H12   H  HNH2  0   0.349   0.3141  -0.0173   6.2785
 104  H21   H  HCH2  0   0.191   1.2724   0.7581   4.1676
 104  H22   H  HCH2  0   0.218   1.0351  -0.9802   4.2638
 104  H31   H  HCH2  0   0.217  -1.0882  -0.8201   3.0653
 104  H32   H  HCH2  0   0.185  -1.0181   0.9371   3.0782
 104  HN4   H  HNH1  0   0.336   1.0333   0.7225   1.7926
 104  H51   H  HCH2  0   0.216  -1.1191  -0.8589   0.6321
 104  H52   H  HCH2  0   0.190  -1.0612   0.8973   0.5588
 104  H61   H  HCH2  0   0.216   1.1172   0.7732  -0.6469
 104  H62   H  HCH2  0   0.191   1.0671  -0.9831  -0.5745
 104  HN7   H  HNH1  0   0.337  -1.0040  -0.8317  -1.8311
 104  H81   H  HCH2  0   0.213   1.0781   0.8055  -3.0429
 104  H82   H  HCH2  0   0.188   1.0566  -0.9505  -3.1243
 104  H91   H  HCH2  0   0.216  -1.1320  -0.8750  -4.2954
 104  H92   H  HCH2  0   0.193  -1.1420   0.8785  -4.1860
 104  H101  H  HNH2  0   0.349  -0.2796  -0.0449  -6.2986
 104  H102  H  HNH2  0   0.339   0.8184   0.8791  -5.5652

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
 104  N1   C2    single  1.455  0.020  1.455
 104  N1   H11   single  0.890  0.020  1.040
 104  N1   H12   single  0.890  0.020  1.040
 104  C2   C3    single  1.520  0.020  1.520
 104  C2   H21   single  0.970  0.020  1.090
 104  C2   H22   single  0.970  0.020  1.090
 104  C3   N4    single  1.449  0.020  1.449
 104  C3   H31   single  0.970  0.020  1.090
 104  C3   H32   single  0.970  0.020  1.090
 104  N4   C5    single  1.449  0.020  1.449
 104  N4   HN4   single  0.890  0.020  1.040
 104  C5   C6    single  1.520  0.020  1.520
 104  C5   H51   single  0.970  0.020  1.090
 104  C5   H52   single  0.970  0.020  1.090
 104  C6   N7    single  1.449  0.020  1.449
 104  C6   H61   single  0.970  0.020  1.090
 104  C6   H62   single  0.970  0.020  1.090
 104  N7   C8    single  1.449  0.020  1.449
 104  N7   HN7   single  0.890  0.020  1.040
 104  C8   C9    single  1.520  0.020  1.520
 104  C8   H81   single  0.970  0.020  1.090
 104  C8   H82   single  0.970  0.020  1.090
 104  C9   N10   single  1.455  0.020  1.455
 104  C9   H91   single  0.970  0.020  1.090
 104  C9   H92   single  0.970  0.020  1.090
 104  N10  H101  single  0.890  0.020  1.040
 104  N10  H102  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
 104  H12   N1   H11   105.58  3.000
 104  H12   N1   C2    109.49  3.000
 104  H11   N1   C2    109.25  3.000
 104  H22   C2   H21   106.48  3.000
 104  H22   C2   C3    108.81  3.000
 104  H21   C2   C3    108.89  3.000
 104  H22   C2   N1    108.67  3.000
 104  H21   C2   N1    113.55  3.000
 104  C3    C2   N1    110.28  3.000
 104  H32   C3   H31   106.31  3.000
 104  H32   C3   N4    112.52  3.000
 104  H31   C3   N4    108.72  3.000
 104  H32   C3   C2    109.21  3.000
 104  H31   C3   C2    108.95  3.000
 104  N4    C3   C2    110.96  3.000
 104  HN4   N4   C5    108.56  3.000
 104  HN4   N4   C3    108.61  3.000
 104  C5    N4   C3    113.10  3.000
 104  H52   C5   H51   106.34  3.000
 104  H52   C5   C6    109.00  3.000
 104  H51   C5   C6    109.27  3.000
 104  H52   C5   N4    113.00  3.000
 104  H51   C5   N4    108.25  3.000
 104  C6    C5   N4    110.83  3.000
 104  H62   C6   H61   106.34  3.000
 104  H62   C6   N7    113.06  3.000
 104  H61   C6   N7    108.11  3.000
 104  H62   C6   C5    109.10  3.000
 104  H61   C6   C5    109.09  3.000
 104  N7    C6   C5    110.97  3.000
 104  HN7   N7   C8    108.68  3.000
 104  HN7   N7   C6    108.65  3.000
 104  C8    N7   C6    113.02  3.000
 104  H82   C8   H81   106.27  3.000
 104  H82   C8   C9    108.93  3.000
 104  H81   C8   C9    109.08  3.000
 104  H82   C8   N7    113.09  3.000
 104  H81   C8   N7    108.16  3.000
 104  C9    C8   N7    111.13  3.000
 104  H92   C9   H91   106.50  3.000
 104  H92   C9   N10   114.02  3.000
 104  H91   C9   N10   108.21  3.000
 104  H92   C9   C8    108.63  3.000
 104  H91   C9   C8    108.99  3.000
 104  N10   C9   C8    110.33  3.000
 104  H102  N10  H101  105.50  3.000
 104  H102  N10  C9    109.17  3.000
 104  H101  N10  C9    109.53  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
 104  Var_01  N4    C3   C2  N1   179.24  30.0  3
 104  Var_02  C5    N4   C3  C2  -179.85  30.0  3
 104  Var_03  C6    C5   N4  C3   179.57  30.0  3
 104  Var_04  N7    C6   C5  N4  -180.00  30.0  3
 104  Var_05  C8    N7   C6  C5   178.12  30.0  3
 104  Var_06  C9    C8   N7  C6  -179.41  30.0  3
 104  Var_07  N10   C9   C8  N7   179.09  30.0  3
 104  Var_08  H11   N1   C2  C3   -68.27  30.0  3
 104  Var_09  H101  N10  C9  C8   174.74  30.0  3

