# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 11 10:52:58 2020
#
#   Ligand name: N,N'-bis(3-aminopropyl)butane-1,4-diamine
#   Random seed: 3628800
#   SMILES string: NCCCNCCCCNCCCN
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Wed Nov 11 10:55:43 2020
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
SPM SPM 'N,N'-bis(3-aminopropyl)butane-1,4-diamine' ligand 44 14 . 
2020-11-11 2020-11-11
;
CIF prepared directly in eLBOW
;
#
data_comp_SPM
#
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
SPM         N1     N   NT3   1     .         -6.1987    1.1650   -4.7952
SPM         C2     C   CH2   0     .         -4.9696    0.4373   -4.5369
SPM         C3     C   CH2   0     .         -4.3398    0.9455   -3.2418
SPM         C4     C   CH2   0     .         -3.1273    0.0849   -2.8935
SPM         N5     N   NT2   1     .         -2.3991    0.6962   -1.7967
SPM         C6     C   CH2   0     .         -1.3338   -0.1920   -1.3687
SPM         C7     C   CH2   0     .         -0.4855    0.5051   -0.3073
SPM         C8     C   CH2   0     .          0.4745   -0.5033    0.3202
SPM         C9     C   CH2   0     .          1.4939    0.2346    1.1853
SPM         N10    N   NT2   1     .          2.2711   -0.7280    1.9445
SPM         C11    C   CH2   0     .          3.3769   -0.0504    2.5965
SPM         C12    C   CH2   0     .          4.0719   -1.0158    3.5542
SPM         C13    C   CH2   0     .          5.3316   -0.3587    4.1141
SPM         N14    N   NT3   1     .          5.9067   -1.2103    5.1393
SPM        HN11    H   HNT3  0     .         -6.5959    0.8536   -5.6637
SPM        HN12    H   HNT3  0     .         -6.8505    0.9968   -4.0495
SPM         H21    H   HCH2  0     .         -5.1891   -0.6207   -4.4414
SPM         H22    H   HCH2  0     .         -4.2790    0.5906   -5.3592
SPM         H31    H   HCH2  0     .         -4.0266    1.9758   -3.3720
SPM         H32    H   HCH2  0     .         -5.0671    0.8873   -2.4390
SPM         H41    H   HCH2  0     .         -3.4590   -0.9053   -2.5999
SPM         H42    H   HCH2  0     .         -2.4785    0.0070   -3.7594
SPM        HN51    H   HNT2  0     .         -2.0061    1.5672   -2.1007
SPM         H61    H   HCH2  0     .         -0.7110   -0.4462   -2.2197
SPM         H62    H   HCH2  0     .         -1.7631   -1.0967   -0.9516
SPM         H71    H   HCH2  0     .         -1.1325    0.9148    0.4610
SPM         H72    H   HCH2  0     .          0.0822    1.3069   -0.7673
SPM         H81    H   HCH2  0     .         -0.0845   -1.2004    0.9352
SPM         H82    H   HCH2  0     .          0.9913   -1.0466   -0.4637
SPM         H91    H   HCH2  0     .          0.9752    0.8993    1.8678
SPM         H92    H   HCH2  0     .          2.1559    0.8133    0.5500
SPM        HN01    H   HNT2  0     .          1.6870   -1.1573    2.6372
SPM        H111    H   HCH2  0     .          4.0850    0.2889    1.8481
SPM        H112    H   HCH2  0     .          3.0015    0.8024    3.1520
SPM        H121    H   HCH2  0     .          4.3426   -1.9212    3.0217
SPM        H122    H   HCH2  0     .          3.4001   -1.2628    4.3693
SPM        H131    H   HCH2  0     .          6.0517   -0.2179    3.3151
SPM        H132    H   HCH2  0     .          5.0765    0.6037    4.5448
SPM        HN41    H   HNT3  0     .          6.7743   -0.8147    5.4553
SPM        HN42    H   HNT3  0     .          5.2694   -1.2806    5.9126
SPM        HN13    H   HNT3  0     .         -6.0003    2.1481   -4.8511
SPM        HN43    H   HNT3  0     .          6.0744   -2.1250    4.7594
SPM        HN52    H   HNT2  0     .         -3.0248    0.8610   -1.0308
SPM        HN02    H   HNT2  0     .          2.6284   -1.4315    1.3258
#
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
SPM   N1      C2    single        1.452 0.02   1.452
SPM   N1     HN11   single        0.890 0.02   1.04
SPM   N1     HN12   single        0.890 0.02   1.04
SPM   C2      C3    single        1.527 0.02   1.527
SPM   C2      H21   single        0.970 0.02   1.09
SPM   C2      H22   single        0.970 0.02   1.09
SPM   C3      C4    single        1.527 0.02   1.527
SPM   C3      H31   single        0.970 0.02   1.09
SPM   C3      H32   single        0.970 0.02   1.09
SPM   C4      N5    single        1.452 0.02   1.452
SPM   C4      H41   single        0.970 0.02   1.09
SPM   C4      H42   single        0.970 0.02   1.09
SPM   N5      C6    single        1.452 0.02   1.452
SPM   N5     HN51   single        0.890 0.02   1.04
SPM   C6      C7    single        1.527 0.02   1.527
SPM   C6      H61   single        0.970 0.02   1.09
SPM   C6      H62   single        0.970 0.02   1.09
SPM   C7      C8    single        1.527 0.02   1.527
SPM   C7      H71   single        0.970 0.02   1.09
SPM   C7      H72   single        0.970 0.02   1.09
SPM   C8      C9    single        1.527 0.02   1.527
SPM   C8      H81   single        0.970 0.02   1.09
SPM   C8      H82   single        0.970 0.02   1.09
SPM   C9      N10   single        1.452 0.02   1.452
SPM   C9      H91   single        0.970 0.02   1.09
SPM   C9      H92   single        0.970 0.02   1.09
SPM   N10     C11   single        1.452 0.02   1.452
SPM   N10    HN01   single        0.890 0.02   1.04
SPM   C11     C12   single        1.527 0.02   1.527
SPM   C11    H111   single        0.970 0.02   1.09
SPM   C11    H112   single        0.970 0.02   1.09
SPM   C12     C13   single        1.527 0.02   1.527
SPM   C12    H121   single        0.970 0.02   1.09
SPM   C12    H122   single        0.970 0.02   1.09
SPM   C13     N14   single        1.452 0.02   1.452
SPM   C13    H131   single        0.970 0.02   1.09
SPM   C13    H132   single        0.970 0.02   1.09
SPM   N14    HN41   single        0.890 0.02   1.04
SPM   N14    HN42   single        0.890 0.02   1.04
SPM  HN13     N1    single        0.890 0.02   1.04
SPM  HN43     N14   single        0.890 0.02   1.04
SPM  HN52     N5    single        0.890 0.02   1.04
SPM  HN02     N10   single        0.890 0.02   1.04
#
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
SPM  HN12     N1     HN13         109.47 3.0
SPM  HN11     N1     HN13         109.47 3.0
SPM   C2      N1     HN13         109.47 3.0
SPM  HN12     N1     HN11         109.47 3.0
SPM  HN12     N1      C2          109.47 3.0
SPM  HN11     N1      C2          109.47 3.0
SPM   H22     C2      H21         109.47 3.0
SPM   H22     C2      C3          109.47 3.0
SPM   H21     C2      C3          109.47 3.0
SPM   H22     C2      N1          109.47 3.0
SPM   H21     C2      N1          109.47 3.0
SPM   C3      C2      N1          109.47 3.0
SPM   H32     C3      H31         109.47 3.0
SPM   H32     C3      C4          109.47 3.0
SPM   H31     C3      C4          109.47 3.0
SPM   H32     C3      C2          109.47 3.0
SPM   H31     C3      C2          109.47 3.0
SPM   C4      C3      C2          109.47 3.0
SPM   H42     C4      H41         109.47 3.0
SPM   H42     C4      N5          109.47 3.0
SPM   H41     C4      N5          109.47 3.0
SPM   H42     C4      C3          109.47 3.0
SPM   H41     C4      C3          109.47 3.0
SPM   N5      C4      C3          109.47 3.0
SPM  HN51     N5     HN52         109.47 3.0
SPM   C6      N5     HN52         109.47 3.0
SPM   C4      N5     HN52         109.47 3.0
SPM  HN51     N5      C6          109.47 3.0
SPM  HN51     N5      C4          109.47 3.0
SPM   C6      N5      C4          109.47 3.0
SPM   H62     C6      H61         109.47 3.0
SPM   H62     C6      C7          109.47 3.0
SPM   H61     C6      C7          109.47 3.0
SPM   H62     C6      N5          109.47 3.0
SPM   H61     C6      N5          109.47 3.0
SPM   C7      C6      N5          109.47 3.0
SPM   H72     C7      H71         109.47 3.0
SPM   H72     C7      C8          109.47 3.0
SPM   H71     C7      C8          109.47 3.0
SPM   H72     C7      C6          109.47 3.0
SPM   H71     C7      C6          109.47 3.0
SPM   C8      C7      C6          109.47 3.0
SPM   H82     C8      H81         109.47 3.0
SPM   H82     C8      C9          109.47 3.0
SPM   H81     C8      C9          109.47 3.0
SPM   H82     C8      C7          109.47 3.0
SPM   H81     C8      C7          109.47 3.0
SPM   C9      C8      C7          109.47 3.0
SPM   H92     C9      H91         109.47 3.0
SPM   H92     C9      N10         109.47 3.0
SPM   H91     C9      N10         109.47 3.0
SPM   H92     C9      C8          109.47 3.0
SPM   H91     C9      C8          109.47 3.0
SPM   N10     C9      C8          109.47 3.0
SPM  HN01     N10    HN02         109.47 3.0
SPM   C11     N10    HN02         109.47 3.0
SPM   C9      N10    HN02         109.47 3.0
SPM  HN01     N10     C11         109.47 3.0
SPM  HN01     N10     C9          109.47 3.0
SPM   C11     N10     C9          109.47 3.0
SPM  H112     C11    H111         109.47 3.0
SPM  H112     C11     C12         109.47 3.0
SPM  H111     C11     C12         109.47 3.0
SPM  H112     C11     N10         109.47 3.0
SPM  H111     C11     N10         109.47 3.0
SPM   C12     C11     N10         109.47 3.0
SPM  H122     C12    H121         109.47 3.0
SPM  H122     C12     C13         109.47 3.0
SPM  H121     C12     C13         109.47 3.0
SPM  H122     C12     C11         109.47 3.0
SPM  H121     C12     C11         109.47 3.0
SPM   C13     C12     C11         109.47 3.0
SPM  H132     C13    H131         109.47 3.0
SPM  H132     C13     N14         109.47 3.0
SPM  H131     C13     N14         109.47 3.0
SPM  H132     C13     C12         109.47 3.0
SPM  H131     C13     C12         109.47 3.0
SPM   N14     C13     C12         109.47 3.0
SPM  HN42     N14    HN43         109.47 3.0
SPM  HN41     N14    HN43         109.47 3.0
SPM   C13     N14    HN43         109.47 3.0
SPM  HN42     N14    HN41         109.47 3.0
SPM  HN42     N14     C13         109.47 3.0
SPM  HN41     N14     C13         109.47 3.0
#
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
SPM   Var_01   C4      C3      C2      N1          174.18  30.0 3
SPM   Var_02   N5      C4      C3      C2          170.51  30.0 3
SPM   Var_03   C6      N5      C4      C3          173.79  30.0 3
SPM   Var_04   C7      C6      N5      C4          174.63  30.0 3
SPM   Var_05   C8      C7      C6      N5          170.03  30.0 3
SPM   Var_06   C9      C8      C7      C6          169.50  30.0 3
SPM   Var_07   N10     C9      C8      C7          171.13  30.0 3
SPM   Var_08   C11     N10     C9      C8          170.79  30.0 3
SPM   Var_09   C12     C11     N10     C9          171.78  30.0 3
SPM   Var_10   C13     C12     C11     N10         173.30  30.0 3
SPM   Var_11   N14     C13     C12     C11         173.40  30.0 3
SPM   Var_12  HN11     N1      C2      C3          178.00  30.0 3
SPM   Var_13  HN41     N14     C13     C12         175.47  30.0 3
#
