# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:07:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-(7-aminoheptyl)methanetriamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCCNC(N)N
#
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
 GC7  GC7  N-(7-aminoheptyl)methanetriamine  ligand  34  12  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GC7
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
 GC7  N1    N  NH2   0  -0.801   0.1825  -0.2388   6.7094
 GC7  C1    C  CH2   0  -0.272  -0.4090   0.3119   5.4979
 GC7  C2    C  CH2   0  -0.425   0.2531  -0.2614   4.2549
 GC7  C3    C  CH2   0  -0.418  -0.3188   0.3083   2.9638
 GC7  C4    C  CH2   0  -0.410   0.3381  -0.2614   1.7132
 GC7  C5    C  CH2   0  -0.416  -0.2309   0.3129   0.4226
 GC7  C6    C  CH2   0  -0.439   0.4342  -0.2484  -0.8273
 GC7  C7    C  CH2   0  -0.267  -0.1521   0.3214  -2.1087
 GC7  N8    N  NH1   0  -0.612   0.5103  -0.2201  -3.2819
 GC7  C9    C  CH1   0   0.210  -0.0352   0.2807  -4.5362
 GC7  NH1   N  NH2   0  -0.816   0.8900  -0.0776  -5.5908
 GC7  NH2   N  NH2   0  -0.794  -1.3171  -0.2914  -4.8648
 GC7  HN11  H  HNH2  0   0.344  -0.2567   0.1791   7.5197
 GC7  HN12  H  HNH2  0   0.336  -0.0318  -1.2272   6.7648
 GC7  H11   H  HCH2  0   0.186  -1.4950   0.1507   5.4277
 GC7  H12   H  HCH2  0   0.210  -0.2645   1.3961   5.5102
 GC7  H21   H  HCH2  0   0.211   1.3294  -0.0680   4.3018
 GC7  H22   H  HCH2  0   0.209   0.1364  -1.3515   4.2532
 GC7  H31   H  HCH2  0   0.209  -1.3971   0.1183   2.9254
 GC7  H32   H  HCH2  0   0.208  -0.2056   1.3982   2.9664
 GC7  H41   H  HCH2  0   0.208   1.4165  -0.0718   1.7509
 GC7  H42   H  HCH2  0   0.208   0.2240  -1.3510   1.7076
 GC7  H51   H  HCH2  0   0.210  -1.3078   0.1155   0.3810
 GC7  H52   H  HCH2  0   0.210  -0.1251   1.4033   0.4333
 GC7  H61   H  HCH2  0   0.213   1.5089  -0.0357  -0.7920
 GC7  H62   H  HCH2  0   0.215   0.3369  -1.3383  -0.8421
 GC7  H71   H  HCH2  0   0.211  -1.2148   0.0652  -2.1567
 GC7  H72   H  HCH2  0   0.188  -0.1074   1.4227  -2.0727
 GC7  HN8   H  HNH1  0   0.336   1.4947   0.0216  -3.2291
 GC7  H9    H  HCH1  0   0.172  -0.1996   1.3731  -4.4721
 GC7  HH11  H  HNH2  0   0.346   0.5050   0.2401  -6.4712
 GC7  HH12  H  HNH2  0   0.344   1.7624   0.4243  -5.4721
 GC7  HH21  H  HNH2  0   0.335  -1.2801  -1.2954  -4.7254
 GC7  HH22  H  HNH2  0   0.351  -2.0340   0.0651  -4.2469

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
 GC7  N1   C1    single  1.456  0.020  1.456
 GC7  N1   HN11  single  0.890  0.020  1.040
 GC7  N1   HN12  single  0.890  0.020  1.040
 GC7  C1   C2    single  1.520  0.020  1.520
 GC7  C1   H11   single  0.970  0.020  1.090
 GC7  C1   H12   single  0.970  0.020  1.090
 GC7  C2   C3    single  1.523  0.020  1.523
 GC7  C2   H21   single  0.970  0.020  1.090
 GC7  C2   H22   single  0.970  0.020  1.090
 GC7  C3   C4    single  1.523  0.020  1.523
 GC7  C3   H31   single  0.970  0.020  1.090
 GC7  C3   H32   single  0.970  0.020  1.090
 GC7  C4   C5    single  1.523  0.020  1.523
 GC7  C4   H41   single  0.970  0.020  1.090
 GC7  C4   H42   single  0.970  0.020  1.090
 GC7  C5   C6    single  1.523  0.020  1.523
 GC7  C5   H51   single  0.970  0.020  1.090
 GC7  C5   H52   single  0.970  0.020  1.090
 GC7  C6   C7    single  1.520  0.020  1.520
 GC7  C6   H61   single  0.970  0.020  1.090
 GC7  C6   H62   single  0.970  0.020  1.090
 GC7  C7   N8    single  1.452  0.020  1.452
 GC7  C7   H71   single  0.970  0.020  1.090
 GC7  C7   H72   single  0.970  0.020  1.090
 GC7  N8   C9    single  1.457  0.020  1.457
 GC7  N8   HN8   single  0.890  0.020  1.040
 GC7  C9   NH1   single  1.448  0.020  1.448
 GC7  C9   NH2   single  1.442  0.020  1.442
 GC7  C9   H9    single  0.970  0.020  1.090
 GC7  NH1  HH11  single  0.890  0.020  1.040
 GC7  NH1  HH12  single  0.890  0.020  1.040
 GC7  NH2  HH21  single  0.890  0.020  1.040
 GC7  NH2  HH22  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
 GC7  HN12  N1   HN11  105.51  3.000
 GC7  HN12  N1   C1    109.18  3.000
 GC7  HN11  N1   C1    109.49  3.000
 GC7  H12   C1   H11   106.04  3.000
 GC7  H12   C1   C2    108.99  3.000
 GC7  H11   C1   C2    108.81  3.000
 GC7  H12   C1   N1    108.16  3.000
 GC7  H11   C1   N1    113.49  3.000
 GC7  C2    C1   N1    111.14  3.000
 GC7  H22   C2   H21   106.28  3.000
 GC7  H22   C2   C3    109.31  3.000
 GC7  H21   C2   C3    109.85  3.000
 GC7  H22   C2   C1    109.26  3.000
 GC7  H21   C2   C1    109.06  3.000
 GC7  C3    C2   C1    112.87  3.000
 GC7  H32   C3   H31   105.92  3.000
 GC7  H32   C3   C4    109.23  3.000
 GC7  H31   C3   C4    109.32  3.000
 GC7  H32   C3   C2    109.35  3.000
 GC7  H31   C3   C2    109.54  3.000
 GC7  C4    C3   C2    113.22  3.000
 GC7  H42   C4   H41   105.95  3.000
 GC7  H42   C4   C5    109.38  3.000
 GC7  H41   C4   C5    109.38  3.000
 GC7  H42   C4   C3    109.34  3.000
 GC7  H41   C4   C3    109.36  3.000
 GC7  C5    C4   C3    113.18  3.000
 GC7  H52   C5   H51   105.94  3.000
 GC7  H52   C5   C6    109.43  3.000
 GC7  H51   C5   C6    109.37  3.000
 GC7  H52   C5   C4    109.32  3.000
 GC7  H51   C5   C4    109.36  3.000
 GC7  C6    C5   C4    113.16  3.000
 GC7  H62   C6   H61   106.31  3.000
 GC7  H62   C6   C7    109.12  3.000
 GC7  H61   C6   C7    109.43  3.000
 GC7  H62   C6   C5    109.83  3.000
 GC7  H61   C6   C5    109.28  3.000
 GC7  C7    C6   C5    112.66  3.000
 GC7  H72   C7   H71   105.94  3.000
 GC7  H72   C7   N8    112.35  3.000
 GC7  H71   C7   N8    108.68  3.000
 GC7  H72   C7   C6    109.34  3.000
 GC7  H71   C7   C6    108.90  3.000
 GC7  N8    C7   C6    111.43  3.000
 GC7  HN8   N8   C9    109.03  3.000
 GC7  HN8   N8   C7    108.16  3.000
 GC7  C9    N8   C7    113.37  3.000
 GC7  H9    C9   NH2   105.84  3.000
 GC7  H9    C9   NH1   112.42  3.000
 GC7  NH2   C9   NH1   107.69  3.000
 GC7  H9    C9   N8    110.19  3.000
 GC7  NH2   C9   N8    113.13  3.000
 GC7  NH1   C9   N8    107.63  3.000
 GC7  HH12  NH1  HH11  105.89  3.000
 GC7  HH12  NH1  C9    110.01  3.000
 GC7  HH11  NH1  C9    108.23  3.000
 GC7  HH22  NH2  HH21  106.91  3.000
 GC7  HH22  NH2  C9    110.56  3.000
 GC7  HH21  NH2  C9    109.21  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
 GC7  Var_01  C3    C2   C1  N1  -178.93  30.0  3
 GC7  Var_02  C4    C3   C2  C1  -179.96  30.0  3
 GC7  Var_03  C5    C4   C3  C2  -179.78  30.0  3
 GC7  Var_04  C6    C5   C4  C3   179.52  30.0  3
 GC7  Var_05  C7    C6   C5  C4   179.40  30.0  3
 GC7  Var_06  N8    C7   C6  C5   179.38  30.0  3
 GC7  Var_07  C9    N8   C7  C6   178.99  30.0  3
 GC7  Var_08  NH1   C9   N8  C7   166.92  30.0  3
 GC7  Var_09  HN11  N1   C1  C2   178.33  30.0  3
 GC7  Var_10  HH11  NH1  C9  N8   178.20  30.0  3
 GC7  Var_11  HH21  NH2  C9  N8   -46.15  30.0  3

