# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:22:43 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N-(4-aminobutyl)butane-1,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNCCCCN
#
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
 37Z  37Z  N-(4-aminobutyl)butane-1,4-diamine  ligand  32  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_37Z
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
 37Z  N01   N  NH2   0  -0.801   6.1815   0.3320  -0.0306
 37Z  C02   C  CH2   0  -0.271   4.9764  -0.4830   0.0363
 37Z  C03   C  CH2   0  -0.428   3.7282   0.3840  -0.0262
 37Z  C04   C  CH2   0  -0.447   2.4431  -0.4298   0.0511
 37Z  C05   C  CH2   0  -0.245   1.1972   0.4383  -0.0275
 37Z  N06   N  NH1   0  -0.601  -0.0133  -0.3545   0.0720
 37Z  C07   C  CH2   0  -0.246  -1.2213   0.4403  -0.0400
 37Z  C08   C  CH2   0  -0.445  -2.4702  -0.4210   0.0638
 37Z  C09   C  CH2   0  -0.428  -3.7523   0.3893  -0.0721
 37Z  C10   C  CH2   0  -0.271  -5.0036  -0.4672   0.0445
 37Z  N11   N  NH2   0  -0.801  -6.2063   0.3411  -0.1001
 37Z  H011  H  HNH2  0   0.336   6.2506   0.8890   0.8128
 37Z  HN01  H  HNH2  0   0.345   6.9968  -0.2676  -0.0255
 37Z  H021  H  HCH2  0   0.211   4.9772  -1.1660  -0.8179
 37Z  H022  H  HCH2  0   0.186   4.9246  -1.1161   0.9343
 37Z  H031  H  HCH2  0   0.212   3.7496   1.1069   0.7974
 37Z  H032  H  HCH2  0   0.213   3.7457   0.9686  -0.9514
 37Z  H042  H  HCH2  0   0.213   2.4271  -1.1611  -0.7650
 37Z  H041  H  HCH2  0   0.216   2.4214  -1.0047   0.9823
 37Z  H1    H  HCH2  0   0.211   1.2051   1.1561   0.7999
 37Z  H2    H  HCH2  0   0.182   1.2323   1.0400  -0.9515
 37Z  H3    H  HNH1  0   0.333  -0.0103  -1.0424  -0.6732
 37Z  H071  H  HCH2  0   0.211  -1.2232   1.1757   0.7718
 37Z  H072  H  HCH2  0   0.182  -1.2571   1.0226  -0.9764
 37Z  H081  H  HCH2  0   0.213  -2.4450  -1.1923  -0.7145
 37Z  H082  H  HCH2  0   0.215  -2.4619  -0.9491   1.0225
 37Z  H091  H  HCH2  0   0.212  -3.7740   1.1670   0.7001
 37Z  H092  H  HCH2  0   0.213  -3.7649   0.9100  -1.0352
 37Z  H101  H  HCH2  0   0.211  -4.9980  -1.2159  -0.7527
 37Z  H102  H  HCH2  0   0.186  -4.9631  -1.0275   0.9904
 37Z  HN11  H  HNH2  0   0.345  -7.0221  -0.2567  -0.0640
 37Z  H112  H  HNH2  0   0.336  -6.2890   0.9595   0.6979

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
 37Z  C02  N01   single  1.456  0.020  1.456
 37Z  C02  C03   single  1.521  0.020  1.521
 37Z  C03  C04   single  1.523  0.020  1.523
 37Z  C04  C05   single  1.521  0.020  1.521
 37Z  C05  N06   single  1.450  0.020  1.450
 37Z  N06  C07   single  1.450  0.020  1.450
 37Z  C07  C08   single  1.521  0.020  1.521
 37Z  C09  C08   single  1.523  0.020  1.523
 37Z  C09  C10   single  1.521  0.020  1.521
 37Z  C10  N11   single  1.456  0.020  1.456
 37Z  N01  H011  single  0.890  0.020  1.040
 37Z  N01  HN01  single  0.890  0.020  1.040
 37Z  C02  H021  single  0.970  0.020  1.090
 37Z  C02  H022  single  0.970  0.020  1.090
 37Z  C03  H031  single  0.970  0.020  1.090
 37Z  C03  H032  single  0.970  0.020  1.090
 37Z  C04  H042  single  0.970  0.020  1.090
 37Z  C04  H041  single  0.970  0.020  1.090
 37Z  C05  H1    single  0.970  0.020  1.090
 37Z  C05  H2    single  0.970  0.020  1.090
 37Z  N06  H3    single  0.890  0.020  1.040
 37Z  C07  H071  single  0.970  0.020  1.090
 37Z  C07  H072  single  0.970  0.020  1.090
 37Z  C08  H081  single  0.970  0.020  1.090
 37Z  C08  H082  single  0.970  0.020  1.090
 37Z  C09  H091  single  0.970  0.020  1.090
 37Z  C09  H092  single  0.970  0.020  1.090
 37Z  C10  H101  single  0.970  0.020  1.090
 37Z  C10  H102  single  0.970  0.020  1.090
 37Z  N11  HN11  single  0.890  0.020  1.040
 37Z  N11  H112  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
 37Z  HN01  N01  H011  105.46  3.000
 37Z  HN01  N01  C02   109.56  3.000
 37Z  H011  N01  C02   109.02  3.000
 37Z  H022  C02  H021  106.16  3.000
 37Z  H022  C02  C03   108.84  3.000
 37Z  H021  C02  C03   108.94  3.000
 37Z  H022  C02  N01   113.49  3.000
 37Z  H021  C02  N01   108.24  3.000
 37Z  C03   C02  N01   110.99  3.000
 37Z  H032  C03  H031  106.41  3.000
 37Z  H032  C03  C04   109.99  3.000
 37Z  H031  C03  C04   109.32  3.000
 37Z  H032  C03  C02   109.02  3.000
 37Z  H031  C03  C02   109.21  3.000
 37Z  C04   C03  C02   112.69  3.000
 37Z  H041  C04  H042  106.42  3.000
 37Z  H041  C04  C05   109.12  3.000
 37Z  H042  C04  C05   109.29  3.000
 37Z  H041  C04  C03   109.91  3.000
 37Z  H042  C04  C03   109.34  3.000
 37Z  C05   C04  C03   112.56  3.000
 37Z  H2    C05  H1    105.96  3.000
 37Z  H2    C05  N06   112.46  3.000
 37Z  H1    C05  N06   108.20  3.000
 37Z  H2    C05  C04   109.19  3.000
 37Z  H1    C05  C04   109.21  3.000
 37Z  N06   C05  C04   111.61  3.000
 37Z  H3    N06  C07   108.51  3.000
 37Z  H3    N06  C05   108.53  3.000
 37Z  C07   N06  C05   112.98  3.000
 37Z  H072  C07  H071  105.95  3.000
 37Z  H072  C07  C08   109.28  3.000
 37Z  H071  C07  C08   109.16  3.000
 37Z  H072  C07  N06   112.45  3.000
 37Z  H071  C07  N06   108.18  3.000
 37Z  C08   C07  N06   111.61  3.000
 37Z  H082  C08  H081  106.39  3.000
 37Z  H082  C08  C09   109.95  3.000
 37Z  H081  C08  C09   109.30  3.000
 37Z  H082  C08  C07   109.08  3.000
 37Z  H081  C08  C07   109.34  3.000
 37Z  C09   C08  C07   112.58  3.000
 37Z  H092  C09  H091  106.38  3.000
 37Z  H092  C09  C10   109.01  3.000
 37Z  H091  C09  C10   109.22  3.000
 37Z  H092  C09  C08   109.95  3.000
 37Z  H091  C09  C08   109.35  3.000
 37Z  C10   C09  C08   112.72  3.000
 37Z  H102  C10  H101  106.13  3.000
 37Z  H102  C10  N11   113.49  3.000
 37Z  H101  C10  N11   108.18  3.000
 37Z  H102  C10  C09   108.81  3.000
 37Z  H101  C10  C09   108.99  3.000
 37Z  N11   C10  C09   111.06  3.000
 37Z  H112  N11  HN11  105.47  3.000
 37Z  H112  N11  C10   109.16  3.000
 37Z  HN11  N11  C10   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
 37Z  Var_01  C04   C03  C02  N01  -179.58  30.0  3
 37Z  Var_02  C05   C04  C03  C02  -179.35  30.0  3
 37Z  Var_03  N06   C05  C04  C03  -178.97  30.0  3
 37Z  Var_04  C07   N06  C05  C04  -178.26  30.0  3
 37Z  Var_05  C08   C07  N06  C05   179.81  30.0  3
 37Z  Var_06  C09   C08  C07  N06  -179.14  30.0  3
 37Z  Var_07  C10   C09  C08  C07  -179.46  30.0  1
 37Z  Var_08  N11   C10  C09  C08  -179.59  30.0  3
 37Z  Var_09  H011  N01  C02  C03    67.35  30.0  3
 37Z  Var_10  HN11  N11  C10  C09   177.26  30.0  3

