# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:44:23 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(CO)(CO)NCCCNC(CO)(CO)CO
#
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
 B3P  B3P  2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]  ligand  45  19  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B3P
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
 B3P  C1    C  CH2   0  -0.461  -0.0951   0.5274   0.0094
 B3P  C2    C  CH2   0  -0.262  -0.2530  -0.3117   1.2685
 B3P  C3    C  CH2   0  -0.262  -0.2535  -0.3053  -1.2539
 B3P  N1    N  NH1   0  -0.594  -0.0717   0.5203  -2.4310
 B3P  C4    C  CT    0  -0.002  -0.1396  -0.1335  -3.7285
 B3P  C5    C  CH2   0  -0.137   0.0479   0.9320  -4.8132
 B3P  C6    C  CH2   0  -0.144   0.9154  -1.2427  -3.8460
 B3P  C7    C  CH2   0  -0.146  -1.4880  -0.8316  -3.9893
 B3P  N2    N  NH1   0  -0.594  -0.0899   0.5109   2.4503
 B3P  C8    C  CT    0  -0.003  -0.1388  -0.1551   3.7422
 B3P  C9    C  CH2   0  -0.137  -0.0009   0.9067   4.8377
 B3P  C10   C  CH2   0  -0.143   0.9587  -1.2228   3.8563
 B3P  C11   C  CH2   0  -0.146  -1.4608  -0.9067   3.9906
 B3P  O1    O  OH1   0  -0.661   1.2374   1.5668   4.7591
 B3P  O2    O  OH1   0  -0.656   2.1890  -0.7635   3.3626
 B3P  O3    O  OH1   0  -0.671  -2.5405  -0.0067   3.8991
 B3P  O4    O  OH1   0  -0.661   1.3195   1.5260  -4.7336
 B3P  O5    O  OH1   0  -0.657   2.1616  -0.8370  -3.3446
 B3P  O6    O  OH1   0  -0.671  -2.5311   0.1122  -3.9154
 B3P  H11   H  HCH2  0   0.213  -0.8395   1.3329   0.0112
 B3P  H12   H  HCH2  0   0.218   0.8880   1.0052   0.0112
 B3P  H21   H  HCH2  0   0.221   0.5151  -1.0885   1.2646
 B3P  H22   H  HCH2  0   0.187  -1.2203  -0.8363   1.2271
 B3P  H31   H  HCH2  0   0.221   0.5055  -1.0911  -1.2485
 B3P  H32   H  HCH2  0   0.186  -1.2275  -0.8178  -1.2202
 B3P  HN1   H  HNH1  0   0.333  -0.7552   1.2686  -2.4116
 B3P  H51   H  HCH2  0   0.187  -0.1066   0.4496  -5.7894
 B3P  H52   H  HCH2  0   0.203  -0.7448   1.6835  -4.7060
 B3P  H61   H  HCH2  0   0.198   0.5531  -2.1298  -3.3071
 B3P  H62   H  HCH2  0   0.204   0.9782  -1.5365  -4.9035
 B3P  H71   H  HCH2  0   0.198  -1.4594  -1.3237  -4.9721
 B3P  H72   H  HCH2  0   0.208  -1.6230  -1.6281  -3.2476
 B3P  HN2   H  HNH1  0   0.333  -0.7930   1.2408   2.4371
 B3P  H91   H  HCH2  0   0.188  -0.1252   0.4046   5.8081
 B3P  H92   H  HCH2  0   0.202  -0.8324   1.6168   4.7425
 B3P  H101  H  HCH2  0   0.204   1.0296  -1.5214   4.9120
 B3P  H102  H  HCH2  0   0.196   0.6327  -2.1193   3.3095
 B3P  H111  H  HCH2  0   0.207  -1.5561  -1.7119   3.2517
 B3P  H112  H  HCH2  0   0.199  -1.4237  -1.3918   4.9766
 B3P  HO1   H  HOH1  0   0.448   1.2384   2.2516   5.4335
 B3P  HO2   H  HOH1  0   0.448   2.7939  -1.5104   3.3686
 B3P  HO3   H  HOH1  0   0.457  -3.3560  -0.5094   3.9755
 B3P  HO4   H  HOH1  0   0.448   1.3450   2.2340  -5.3831
 B3P  HO5   H  HOH1  0   0.448   2.7200  -1.6183  -3.3048
 B3P  HO6   H  HOH1  0   0.457  -3.3665  -0.3601  -3.9673

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
 B3P  C1   C2    single  1.521  0.020  1.521
 B3P  C1   C3    single  1.521  0.020  1.521
 B3P  C1   H11   single  0.970  0.020  1.090
 B3P  C1   H12   single  0.970  0.020  1.090
 B3P  C2   N2    single  1.449  0.020  1.449
 B3P  C2   H21   single  0.970  0.020  1.090
 B3P  C2   H22   single  0.970  0.020  1.090
 B3P  C3   N1    single  1.449  0.020  1.449
 B3P  C3   H31   single  0.970  0.020  1.090
 B3P  C3   H32   single  0.970  0.020  1.090
 B3P  N1   C4    single  1.454  0.020  1.454
 B3P  N1   HN1   single  0.890  0.020  1.040
 B3P  C4   C5    single  1.532  0.020  1.532
 B3P  C4   C6    single  1.535  0.020  1.535
 B3P  C4   C7    single  1.541  0.020  1.541
 B3P  C5   O4    single  1.406  0.020  1.406
 B3P  C5   H51   single  0.970  0.020  1.090
 B3P  C5   H52   single  0.970  0.020  1.090
 B3P  C6   O5    single  1.403  0.020  1.403
 B3P  C6   H61   single  0.970  0.020  1.090
 B3P  C6   H62   single  0.970  0.020  1.090
 B3P  C7   O6    single  1.409  0.020  1.409
 B3P  C7   H71   single  0.970  0.020  1.090
 B3P  C7   H72   single  0.970  0.020  1.090
 B3P  N2   C8    single  1.454  0.020  1.454
 B3P  N2   HN2   single  0.890  0.020  1.040
 B3P  C8   C9    single  1.532  0.020  1.532
 B3P  C8   C10   single  1.535  0.020  1.535
 B3P  C8   C11   single  1.541  0.020  1.541
 B3P  C9   O1    single  1.405  0.020  1.405
 B3P  C9   H91   single  0.970  0.020  1.090
 B3P  C9   H92   single  0.970  0.020  1.090
 B3P  C10  O2    single  1.403  0.020  1.403
 B3P  C10  H101  single  0.970  0.020  1.090
 B3P  C10  H102  single  0.970  0.020  1.090
 B3P  C11  O3    single  1.409  0.020  1.409
 B3P  C11  H111  single  0.970  0.020  1.090
 B3P  C11  H112  single  0.970  0.020  1.090
 B3P  O1   HO1   single  0.850  0.020  0.980
 B3P  O2   HO2   single  0.850  0.020  0.980
 B3P  O3   HO3   single  0.850  0.020  0.980
 B3P  O4   HO4   single  0.850  0.020  0.980
 B3P  O5   HO5   single  0.850  0.020  0.980
 B3P  O6   HO6   single  0.850  0.020  0.980

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
 B3P  H12   C1   H11   106.82  3.000
 B3P  H12   C1   C3    109.53  3.000
 B3P  H11   C1   C3    109.43  3.000
 B3P  H12   C1   C2    109.46  3.000
 B3P  H11   C1   C2    109.47  3.000
 B3P  C3    C1   C2    112.00  3.000
 B3P  H22   C2   H21   106.19  3.000
 B3P  H22   C2   N2    113.58  3.000
 B3P  H21   C2   N2    109.11  3.000
 B3P  H22   C2   C1    108.84  3.000
 B3P  H21   C2   C1    108.43  3.000
 B3P  N2    C2   C1    110.50  3.000
 B3P  H32   C3   H31   106.23  3.000
 B3P  H32   C3   N1    113.64  3.000
 B3P  H31   C3   N1    109.07  3.000
 B3P  H32   C3   C1    108.75  3.000
 B3P  H31   C3   C1    108.49  3.000
 B3P  N1    C3   C1    110.46  3.000
 B3P  HN1   N1   C4    108.51  3.000
 B3P  HN1   N1   C3    108.68  3.000
 B3P  C4    N1   C3    117.56  3.000
 B3P  C7    C4   C6    105.13  3.000
 B3P  C7    C4   C5    107.60  3.000
 B3P  C6    C4   C5    111.36  3.000
 B3P  C7    C4   N1    113.30  3.000
 B3P  C6    C4   N1    111.16  3.000
 B3P  C5    C4   N1    108.25  3.000
 B3P  H52   C5   H51   106.59  3.000
 B3P  H52   C5   O4    111.01  3.000
 B3P  H51   C5   O4    111.26  3.000
 B3P  H52   C5   C4    108.58  3.000
 B3P  H51   C5   C4    107.83  3.000
 B3P  O4    C5   C4    111.38  3.000
 B3P  H62   C6   H61   105.94  3.000
 B3P  H62   C6   O5    111.73  3.000
 B3P  H61   C6   O5    110.54  3.000
 B3P  H62   C6   C4    107.81  3.000
 B3P  H61   C6   C4    108.60  3.000
 B3P  O5    C6   C4    111.97  3.000
 B3P  H72   C7   H71   106.42  3.000
 B3P  H72   C7   O6    111.09  3.000
 B3P  H71   C7   O6    111.47  3.000
 B3P  H72   C7   C4    108.81  3.000
 B3P  H71   C7   C4    109.35  3.000
 B3P  O6    C7   C4    109.61  3.000
 B3P  HN2   N2   C8    108.55  3.000
 B3P  HN2   N2   C2    108.66  3.000
 B3P  C8    N2   C2    117.44  3.000
 B3P  C11   C8   C10   105.19  3.000
 B3P  C11   C8   C9    107.46  3.000
 B3P  C10   C8   C9    111.38  3.000
 B3P  C11   C8   N2    113.30  3.000
 B3P  C10   C8   N2    111.12  3.000
 B3P  C9    C8   N2    108.35  3.000
 B3P  H92   C9   H91   106.63  3.000
 B3P  H92   C9   O1    111.03  3.000
 B3P  H91   C9   O1    111.31  3.000
 B3P  H92   C9   C8    108.55  3.000
 B3P  H91   C9   C8    107.72  3.000
 B3P  O1    C9   C8    111.40  3.000
 B3P  H102  C10  H101  105.97  3.000
 B3P  H102  C10  O2    110.60  3.000
 B3P  H101  C10  O2    111.73  3.000
 B3P  H102  C10  C8    108.55  3.000
 B3P  H101  C10  C8    107.84  3.000
 B3P  O2    C10  C8    111.90  3.000
 B3P  H112  C11  H111  106.45  3.000
 B3P  H112  C11  O3    111.47  3.000
 B3P  H111  C11  O3    111.02  3.000
 B3P  H112  C11  C8    109.32  3.000
 B3P  H111  C11  C8    108.91  3.000
 B3P  O3    C11  C8    109.60  3.000
 B3P  HO1   O1   C9    107.23  3.000
 B3P  HO2   O2   C10   107.18  3.000
 B3P  HO3   O3   C11   108.12  3.000
 B3P  HO4   O4   C5    107.28  3.000
 B3P  HO5   O5   C6    107.20  3.000
 B3P  HO6   O6   C7    108.15  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
 B3P  Var_01  C8  N2   C2  C1  -176.71  30.0  3
 B3P  Var_02  C4  N1   C3  C1   177.67  30.0  3
 B3P  Var_03  N1  C3   C1  C2  -178.91  30.0  3
 B3P  Var_04  C9  C8   N2  C2  -177.79  30.0  3
 B3P  Var_05  N2  C2   C1  C3   179.72  30.0  3
 B3P  Var_06  C5  C4   N1  C3   178.75  30.0  3
 B3P  Var_07  O4  C5   C4  N1    63.34  30.0  3
 B3P  Var_08  O5  C6   C4  N1   -43.71  30.0  3
 B3P  Var_09  O6  C7   C4  N1    58.95  30.0  3
 B3P  Var_10  O1  C9   C8  N2   -62.41  30.0  3
 B3P  Var_11  O2  C10  C8  N2    43.63  30.0  3
 B3P  Var_12  O3  C11  C8  N2   -58.11  30.0  3

