# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:03:50 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-ethyl-N'-[3-(propylamino)propyl]propane-1,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNCCCNCCCNCC
#
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
 B33  B33  N-ethyl-N'-[3-(propylamino)propyl]propane-1,3-diamine  ligand  41  14  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B33
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
 B33  C10   C  CH2   0  -0.251   3.1217   0.4795   0.0274
 B33  C12   C  CH2   0  -0.245   5.5353   0.3537  -0.0302
 B33  C13   C  CH2   0  -0.445   6.7394  -0.5750   0.0021
 B33  C1    C  CH3   0  -0.677  -7.9645  -0.4859  -0.0617
 B33  C2    C  CH2   0  -0.266  -6.7627   0.4420  -0.0698
 B33  N3    N  NH1   0  -0.594  -5.5234  -0.3063   0.0308
 B33  C4    C  CH2   0  -0.250  -4.3449   0.5378  -0.0083
 B33  C5    C  CH2   0  -0.468  -3.0704  -0.2870   0.0770
 B33  C6    C  CH2   0  -0.251  -1.8198   0.5772   0.0396
 B33  N7    N  NH1   0  -0.600  -0.6176  -0.2304   0.1209
 B33  C8    C  CH2   0  -0.251   0.5982   0.5577   0.0549
 B33  C9    C  CH2   0  -0.469   1.8347  -0.3259   0.1092
 B33  N11   N  NH1   0  -0.599   4.2891  -0.3796   0.0822
 B33  C14   C  CH3   0  -0.666   8.0528   0.1835  -0.1265
 B33  H101  H  HCH2  0   0.213   3.1685   1.1745   0.8725
 B33  H102  H  HCH2  0   0.184   3.1035   1.1056  -0.8805
 B33  H121  H  HCH2  0   0.211   5.5993   1.0536   0.8100
 B33  H122  H  HCH2  0   0.181   5.5792   0.9720  -0.9431
 B33  H131  H  HCH2  0   0.215   6.6563  -1.3027  -0.8113
 B33  H132  H  HCH2  0   0.217   6.7254  -1.1481   0.9331
 B33  H11   H  HCH3  0   0.221  -7.9445  -1.1633  -0.9175
 B33  H12   H  HCH3  0   0.222  -7.9852  -1.0899   0.8462
 B33  H13   H  HCH3  0   0.228  -8.8938   0.0814  -0.1122
 B33  H21   H  HCH2  0   0.215  -6.8209   1.1219   0.7856
 B33  H22   H  HCH2  0   0.186  -6.7973   1.0798  -0.9676
 B33  HN3   H  HNH1  0   0.333  -5.4780  -0.9610  -0.7426
 B33  H41   H  HCH2  0   0.213  -4.3891   1.2252   0.8432
 B33  H42   H  HCH2  0   0.184  -4.3111   1.1725  -0.9098
 B33  H51   H  HCH2  0   0.217  -3.0430  -0.9965  -0.7583
 B33  H52   H  HCH2  0   0.222  -3.0783  -0.8802   0.9955
 B33  H61   H  HCH2  0   0.214  -1.8295   1.2644   0.8922
 B33  H62   H  HCH2  0   0.184  -1.8395   1.2110  -0.8628
 B33  HN7   H  HNH1  0   0.334  -0.6180  -0.8866  -0.6525
 B33  H81   H  HCH2  0   0.214   0.6076   1.2457   0.9069
 B33  H82   H  HCH2  0   0.184   0.6398   1.1904  -0.8476
 B33  H91   H  HCH2  0   0.217   1.8029  -1.0406  -0.7216
 B33  H92   H  HCH2  0   0.222   1.8264  -0.9127   1.0317
 B33  HN11  H  HNH1  0   0.333   4.2360  -1.0435  -0.6827
 B33  H141  H  HCH3  0   0.218   8.1725   0.9072   0.6821
 B33  H142  H  HCH3  0   0.230   8.9086  -0.4909  -0.0943
 B33  H143  H  HCH3  0   0.218   8.1009   0.7329  -1.0686

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
 B33  C10  C9    single  1.520  0.020  1.520
 B33  C10  N11   single  1.451  0.020  1.451
 B33  C10  H101  single  0.970  0.020  1.090
 B33  C10  H102  single  0.970  0.020  1.090
 B33  C12  C13   single  1.521  0.020  1.521
 B33  C12  N11   single  1.450  0.020  1.450
 B33  C12  H121  single  0.970  0.020  1.090
 B33  C12  H122  single  0.970  0.020  1.090
 B33  C13  C14   single  1.522  0.020  1.522
 B33  C13  H131  single  0.970  0.020  1.090
 B33  C13  H132  single  0.970  0.020  1.090
 B33  C1   C2    single  1.518  0.020  1.518
 B33  C1   H11   single  0.970  0.020  1.090
 B33  C1   H12   single  0.970  0.020  1.090
 B33  C1   H13   single  0.970  0.020  1.090
 B33  C2   N3    single  1.451  0.020  1.451
 B33  C2   H21   single  0.970  0.020  1.090
 B33  C2   H22   single  0.970  0.020  1.090
 B33  N3   C4    single  1.450  0.020  1.450
 B33  N3   HN3   single  0.890  0.020  1.040
 B33  C4   C5    single  1.521  0.020  1.521
 B33  C4   H41   single  0.970  0.020  1.090
 B33  C4   H42   single  0.970  0.020  1.090
 B33  C5   C6    single  1.521  0.020  1.521
 B33  C5   H51   single  0.970  0.020  1.090
 B33  C5   H52   single  0.970  0.020  1.090
 B33  C6   N7    single  1.451  0.020  1.451
 B33  C6   H61   single  0.970  0.020  1.090
 B33  C6   H62   single  0.970  0.020  1.090
 B33  N7   C8    single  1.450  0.020  1.450
 B33  N7   HN7   single  0.890  0.020  1.040
 B33  C8   C9    single  1.521  0.020  1.521
 B33  C8   H81   single  0.970  0.020  1.090
 B33  C8   H82   single  0.970  0.020  1.090
 B33  C9   H91   single  0.970  0.020  1.090
 B33  C9   H92   single  0.970  0.020  1.090
 B33  N11  HN11  single  0.890  0.020  1.040
 B33  C14  H141  single  0.970  0.020  1.090
 B33  C14  H142  single  0.970  0.020  1.090
 B33  C14  H143  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
 B33  H102  C10  H101  106.00  3.000
 B33  H102  C10  N11   112.37  3.000
 B33  H101  C10  N11   108.20  3.000
 B33  H102  C10  C9    109.33  3.000
 B33  H101  C10  C9    109.32  3.000
 B33  N11   C10  C9    111.44  3.000
 B33  H122  C12  H121  105.92  3.000
 B33  H122  C12  N11   112.43  3.000
 B33  H121  C12  N11   108.29  3.000
 B33  H122  C12  C13   109.16  3.000
 B33  H121  C12  C13   109.12  3.000
 B33  N11   C12  C13   111.70  3.000
 B33  H132  C13  H131  106.46  3.000
 B33  H132  C13  C14   110.13  3.000
 B33  H131  C13  C14   109.51  3.000
 B33  H132  C13  C12   109.15  3.000
 B33  H131  C13  C12   109.28  3.000
 B33  C14   C13  C12   112.15  3.000
 B33  H13   C1   H12   108.10  3.000
 B33  H13   C1   H11   107.59  3.000
 B33  H12   C1   H11   108.02  3.000
 B33  H13   C1   C2    110.89  3.000
 B33  H12   C1   C2    110.98  3.000
 B33  H11   C1   C2    111.13  3.000
 B33  H22   C2   H21   106.00  3.000
 B33  H22   C2   N3    112.45  3.000
 B33  H21   C2   N3    108.16  3.000
 B33  H22   C2   C1    109.47  3.000
 B33  H21   C2   C1    109.47  3.000
 B33  N3    C2   C1    111.13  3.000
 B33  HN3   N3   C4    108.59  3.000
 B33  HN3   N3   C2    108.56  3.000
 B33  C4    N3   C2    113.08  3.000
 B33  H42   C4   H41   106.00  3.000
 B33  H42   C4   C5    109.41  3.000
 B33  H41   C4   C5    109.31  3.000
 B33  H42   C4   N3    112.45  3.000
 B33  H41   C4   N3    108.15  3.000
 B33  C5    C4   N3    111.34  3.000
 B33  H52   C5   H51   106.81  3.000
 B33  H52   C5   C6    109.56  3.000
 B33  H51   C5   C6    109.17  3.000
 B33  H52   C5   C4    109.60  3.000
 B33  H51   C5   C4    109.23  3.000
 B33  C6    C5   C4    112.31  3.000
 B33  H62   C6   H61   106.03  3.000
 B33  H62   C6   N7    112.38  3.000
 B33  H61   C6   N7    108.25  3.000
 B33  H62   C6   C5    109.39  3.000
 B33  H61   C6   C5    109.28  3.000
 B33  N7    C6   C5    111.34  3.000
 B33  HN7   N7   C8    108.49  3.000
 B33  HN7   N7   C6    108.49  3.000
 B33  C8    N7   C6    112.93  3.000
 B33  H82   C8   H81   106.01  3.000
 B33  H82   C8   C9    109.38  3.000
 B33  H81   C8   C9    109.29  3.000
 B33  H82   C8   N7    112.37  3.000
 B33  H81   C8   N7    108.25  3.000
 B33  C9    C8   N7    111.36  3.000
 B33  H92   C9   H91   106.81  3.000
 B33  H92   C9   C8    109.62  3.000
 B33  H91   C9   C8    109.16  3.000
 B33  H92   C9   C10   109.64  3.000
 B33  H91   C9   C10   109.21  3.000
 B33  C8    C9   C10   112.24  3.000
 B33  HN11  N11  C12   108.51  3.000
 B33  HN11  N11  C10   108.49  3.000
 B33  C12   N11  C10   112.90  3.000
 B33  H143  C14  H142  107.60  3.000
 B33  H143  C14  H141  107.50  3.000
 B33  H142  C14  H141  107.58  3.000
 B33  H143  C14  C13   111.21  3.000
 B33  H142  C14  C13   111.51  3.000
 B33  H141  C14  C13   111.24  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
 B33  Var_01  N7    C8   C9   C10   179.43  30.0  1
 B33  Var_02  C13   C12  N11  C10  -178.84  30.0  1
 B33  Var_03  C9    C10  N11  C12   178.42  30.0  1
 B33  Var_04  C4    N3   C2   C1    178.49  30.0  3
 B33  Var_05  C5    C4   N3   C2   -179.08  30.0  3
 B33  Var_06  C6    C5   C4   N3   -179.93  30.0  3
 B33  Var_07  N7    C6   C5   C4   -179.94  30.0  3
 B33  Var_08  C8    N7   C6   C5    178.57  30.0  3
 B33  Var_09  C9    C8   N7   C6   -178.62  30.0  3
 B33  Var_10  N11   C10  C9   C8    179.93  30.0  1
 B33  Var_11  C14   C13  C12  N11   179.54  30.0  3
 B33  Var_12  H141  C14  C13  C12    59.45  30.0  3
 B33  Var_13  H11   C1   C2   N3    -61.80  30.0  3

