# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:51:19 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)NN(CCCCN)C(O)=O
#
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
 IN2  IN2  '1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylic acid'  ligand  32  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IN2
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
 IN2  N1    N  NH2    0  -0.800   1.4847  -0.0435  -5.5220
 IN2  C2    C  CH2    0  -0.271   0.7626  -0.6681  -4.4219
 IN2  C3    C  CH2    0  -0.429   0.6420   0.2816  -3.2406
 IN2  C4    C  CH2    0  -0.440  -0.1016  -0.3324  -2.0618
 IN2  C5    C  CH2    0  -0.255  -0.2083   0.6343  -0.8867
 IN2  N6    N  NT     0  -0.374  -0.8686   0.0898   0.2828
 IN2  N7    N  NH1    0  -0.492  -0.1453  -0.8327   0.9950
 IN2  C8    C  C      0   0.650   0.9025  -0.4715   1.8060
 IN2  O8    O  O      0  -0.546   1.8486  -1.2429   1.9576
 IN2  N9    N  NT     0  -0.447   0.8404   0.7377   2.4175
 IN2  C10   C  CH3    0  -0.520  -0.3955   1.4243   2.7432
 IN2  C11   C  CH3    0  -0.517   2.0188   1.2270   3.0974
 IN2  C12   C  C      0   0.536  -2.2877   0.0112   0.3562
 IN2  O1    O  O      0  -0.627  -2.7641  -0.6932   1.2628
 IN2  O2    O  OC    -1  -0.633  -2.9053   0.6849  -0.4908
 IN2  HN11  H  HNH2   0   0.336   0.9300   0.7208  -5.8884
 IN2  HN12  H  HNH2   0   0.344   1.5729  -0.7022  -6.2853
 IN2  H21   H  HCH2   0   0.211   1.3179  -1.5568  -4.1081
 IN2  H22   H  HCH2   0   0.187  -0.2424  -1.0180  -4.7005
 IN2  H31   H  HCH2   0   0.212   0.1238   1.1934  -3.5595
 IN2  H32   H  HCH2   0   0.213   1.6447   0.5898  -2.9278
 IN2  H41   H  HCH2   0   0.207   0.4148  -1.2462  -1.7470
 IN2  H42   H  HCH2   0   0.217  -1.1079  -0.6294  -2.3704
 IN2  H51   H  HCH2   0   0.228  -0.7441   1.5311  -1.1938
 IN2  H52   H  HCH2   0   0.215   0.7927   0.9607  -0.5873
 IN2  HN7   H  HNH1   0   0.370   0.0006  -1.7309   0.5506
 IN2  H101  H  HCH3   0   0.236  -0.3140   1.8148   3.7594
 IN2  H102  H  HCH3   0   0.230  -0.5976   2.2619   2.0740
 IN2  H103  H  HCH3   0   0.251  -1.2450   0.7483   2.7211
 IN2  H111  H  HCH3   0   0.247   2.9242   0.8520   2.6291
 IN2  H112  H  HCH3   0   0.237   2.0362   2.3155   3.0388
 IN2  H113  H  HCH3   0   0.225   2.0353   0.9475   4.1550

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
 IN2  N1   C2    single  1.457  0.020  1.457
 IN2  N1   HN11  single  0.890  0.020  1.040
 IN2  N1   HN12  single  0.890  0.020  1.040
 IN2  C2   C3    single  1.521  0.020  1.521
 IN2  C2   H21   single  0.970  0.020  1.090
 IN2  C2   H22   single  0.970  0.020  1.090
 IN2  C3   C4    single  1.523  0.020  1.523
 IN2  C3   H31   single  0.970  0.020  1.090
 IN2  C3   H32   single  0.970  0.020  1.090
 IN2  C4   C5    single  1.525  0.020  1.525
 IN2  C4   H41   single  0.970  0.020  1.090
 IN2  C4   H42   single  0.970  0.020  1.090
 IN2  C5   N6    single  1.449  0.020  1.449
 IN2  C5   H51   single  0.970  0.020  1.090
 IN2  C5   H52   single  0.970  0.020  1.090
 IN2  N6   N7    single  1.372  0.020  1.372
 IN2  N6   C12   single  1.423  0.020  1.423
 IN2  N7   C8    single  1.373  0.020  1.373
 IN2  N7   HN7   single  0.890  0.020  1.040
 IN2  C8   O8    double  1.230  0.020  1.230
 IN2  C8   N9    single  1.356  0.020  1.356
 IN2  N9   C10   single  1.451  0.020  1.451
 IN2  N9   C11   single  1.446  0.020  1.446
 IN2  C10  H101  single  0.970  0.020  1.090
 IN2  C10  H102  single  0.970  0.020  1.090
 IN2  C10  H103  single  0.970  0.020  1.090
 IN2  C11  H111  single  0.970  0.020  1.090
 IN2  C11  H112  single  0.970  0.020  1.090
 IN2  C11  H113  single  0.970  0.020  1.090
 IN2  C12  O1    deloc   1.243  0.020  1.243
 IN2  C12  O2    deloc   1.246  0.020  1.246

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
 IN2  HN12  N1   HN11  105.42  3.000
 IN2  HN12  N1   C2    109.50  3.000
 IN2  HN11  N1   C2    108.98  3.000
 IN2  H22   C2   H21   106.14  3.000
 IN2  H22   C2   C3    108.84  3.000
 IN2  H21   C2   C3    108.96  3.000
 IN2  H22   C2   N1    113.45  3.000
 IN2  H21   C2   N1    108.26  3.000
 IN2  C3    C2   N1    110.99  3.000
 IN2  H32   C3   H31   106.38  3.000
 IN2  H32   C3   C4    109.85  3.000
 IN2  H31   C3   C4    109.25  3.000
 IN2  H32   C3   C2    108.98  3.000
 IN2  H31   C3   C2    109.33  3.000
 IN2  C4    C3   C2    112.84  3.000
 IN2  H42   C4   H41   106.75  3.000
 IN2  H42   C4   C5    108.97  3.000
 IN2  H41   C4   C5    109.89  3.000
 IN2  H42   C4   C3    109.90  3.000
 IN2  H41   C4   C3    109.18  3.000
 IN2  C5    C4   C3    112.02  3.000
 IN2  H52   C5   H51   106.35  3.000
 IN2  H52   C5   N6    107.93  3.000
 IN2  H51   C5   N6    108.23  3.000
 IN2  H52   C5   C4    109.62  3.000
 IN2  H51   C5   C4    109.83  3.000
 IN2  N6    C5   C4    114.55  3.000
 IN2  C12   N6   N7    117.50  3.000
 IN2  C12   N6   C5    121.11  3.000
 IN2  N7    N6   C5    115.56  3.000
 IN2  HN7   N7   C8    112.48  3.000
 IN2  HN7   N7   N6    116.41  3.000
 IN2  C8    N7   N6    122.14  3.000
 IN2  N9    C8   O8    122.60  3.000
 IN2  N9    C8   N7    117.75  3.000
 IN2  O8    C8   N7    119.65  3.000
 IN2  C11   N9   C10   115.38  3.000
 IN2  C11   N9   C8    118.45  3.000
 IN2  C10   N9   C8    124.20  3.000
 IN2  H103  C10  H102  108.69  3.000
 IN2  H103  C10  H101  107.46  3.000
 IN2  H102  C10  H101  108.07  3.000
 IN2  H103  C10  N9    111.55  3.000
 IN2  H102  C10  N9    112.55  3.000
 IN2  H101  C10  N9    108.34  3.000
 IN2  H113  C11  H112  107.87  3.000
 IN2  H113  C11  H111  108.42  3.000
 IN2  H112  C11  H111  107.96  3.000
 IN2  H113  C11  N9    112.35  3.000
 IN2  H112  C11  N9    109.00  3.000
 IN2  H111  C11  N9    111.09  3.000
 IN2  O2    C12  O1    127.75  3.000
 IN2  O2    C12  N6    115.42  3.000
 IN2  O1    C12  N6    116.81  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
 IN2  CONST_03  C11   N9   C8  O8     0.00   0.0  0
 IN2  CONST_06  C11   N9   C8  N7   180.00   0.0  0
 IN2  CONST_07  HN7   N7   C8  O8     0.00   0.0  0
 IN2  Var_01    C4    C3   C2  N1  -179.73  30.0  3
 IN2  Var_02    C5    C4   C3  C2   179.85  30.0  3
 IN2  Var_03    N6    C5   C4  C3  -178.07  30.0  3
 IN2  Var_04    N7    N6   C5  C4    72.82  30.0  3
 IN2  Var_05    C8    N7   N6  C5    74.86  30.0  2
 IN2  Var_06    O1    C12  N6  C5   166.51  30.0  2
 IN2  Var_07    HN11  N1   C2  C3   -66.63  30.0  3
 IN2  Var_08    H101  C10  N9  C8   135.32  30.0  3
 IN2  Var_09    H111  C11  N9  C8    29.81  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IN2  plan-1  N6   0.020
 IN2  plan-1  N7   0.020
 IN2  plan-1  C8   0.020
 IN2  plan-1  O8   0.020
 IN2  plan-1  N9   0.020
 IN2  plan-1  C10  0.020
 IN2  plan-1  C11  0.020
 IN2  plan-1  HN7  0.020
 IN2  plan-2  N6   0.020
 IN2  plan-2  C12  0.020
 IN2  plan-2  O1   0.020
 IN2  plan-2  O2   0.020

