# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:31:22 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N(CCCCc1[nH]cc(CO)n1)Cc2ccccc2
#
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
 OJJ  OJJ  'methyl benzyl{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate'  ligand  46  23  .  2022-07-22  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_OJJ
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
 OJJ  O01  O  OH1   0  -0.670  -7.7115   1.1191   1.4081
 OJJ  C02  C  CH2   0  -0.224  -6.5646   0.3633   1.7106
 OJJ  C03  C  CR5   0   0.088  -5.6901   0.3181   0.5049
 OJJ  C04  C  CR15  0  -0.136  -5.8947   0.8867  -0.7188
 OJJ  N05  N  NR15  0  -0.608  -4.7918   0.5431  -1.4550
 OJJ  C06  C  CR5   0   0.459  -3.9801  -0.1999  -0.6775
 OJJ  C07  C  CH2   0  -0.530  -2.6716  -0.7458  -1.1372
 OJJ  C08  C  CH2   0  -0.425  -1.4977  -0.2424  -0.2984
 OJJ  C09  C  CH2   0  -0.427  -0.1720  -0.8460  -0.7422
 OJJ  C10  C  CH2   0  -0.295   0.9785  -0.3788   0.1397
 OJJ  N11  N  NT    0  -0.482   2.2685  -0.9126  -0.2634
 OJJ  C12  C  C     0   0.768   2.6333  -2.1313   0.1875
 OJJ  O13  O  O2    0  -0.484   3.8580  -2.4861  -0.2105
 OJJ  C14  C  CH3   0  -0.412   4.3214  -3.7679   0.1991
 OJJ  O15  O  O     0  -0.526   1.9346  -2.8362   0.8912
 OJJ  C16  C  CH2   0  -0.400   3.0635  -0.0905  -1.1567
 OJJ  C17  C  CR6   0   0.122   3.7010   1.0868  -0.4583
 OJJ  C18  C  CR16  0  -0.292   4.5078   0.9025   0.6633
 OJJ  C19  C  CR16  0  -0.240   5.0952   1.9881   1.2953
 OJJ  C20  C  CR16  0  -0.268   4.8863   3.2760   0.8141
 OJJ  C21  C  CR16  0  -0.241   4.0862   3.4688  -0.3024
 OJJ  C22  C  CR16  0  -0.309   3.4957   2.3783  -0.9308
 OJJ  N23  N  N     0  -0.478  -4.4995  -0.3534   0.5185
 OJJ  H1   H  HOH1  0   0.460  -8.2551   1.1671   2.1992
 OJJ  H2   H  HCH2  0   0.208  -6.0012   0.7957   2.5488
 OJJ  H3   H  HCH2  0   0.208  -6.8194  -0.6619   2.0128
 OJJ  H4   H  HCR5  0   0.277  -6.6920   1.4840  -1.1254
 OJJ  H5   H  HNR5  0   0.412  -4.6185   0.8057  -2.4121
 OJJ  H6   H  HCH2  0   0.252  -2.7036  -1.8384  -1.0928
 OJJ  H7   H  HCH2  0   0.250  -2.5175  -0.4852  -2.1871
 OJJ  H8   H  HCH2  0   0.230  -1.4489   0.8488  -0.3609
 OJJ  H9   H  HCH2  0   0.229  -1.6773  -0.4851   0.7523
 OJJ  H10  H  HCH2  0   0.229  -0.2366  -1.9367  -0.7048
 OJJ  H11  H  HCH2  0   0.224   0.0258  -0.5762  -1.7843
 OJJ  H12  H  HCH2  0   0.247   1.0538   0.7105   0.1063
 OJJ  H13  H  HCH2  0   0.249   0.7841  -0.6400   1.1804
 OJJ  H14  H  HCH3  0   0.234   3.7015  -4.5688  -0.2040
 OJJ  H15  H  HCH3  0   0.247   5.3269  -3.8608  -0.2019
 OJJ  H16  H  HCH3  0   0.234   4.3607  -3.8564   1.2845
 OJJ  H17  H  HCH2  0   0.283   3.8251  -0.6979  -1.6406
 OJJ  H18  H  HCH2  0   0.267   2.4153   0.2744  -1.9576
 OJJ  H19  H  HCR6  0   0.249   4.6844  -0.0945   1.0482
 OJJ  H20  H  HCR6  0   0.255   5.7189   1.8305   2.1660
 OJJ  H21  H  HCR6  0   0.256   5.3438   4.1227   1.3097
 OJJ  H22  H  HCR6  0   0.256   3.9149   4.4674  -0.6832
 OJJ  H23  H  HCR6  0   0.253   2.8646   2.5346  -1.7982

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
 OJJ  O15  C12  double    1.217  0.020  1.217
 OJJ  C14  O13  single    1.423  0.020  1.423
 OJJ  C12  O13  single    1.336  0.020  1.336
 OJJ  C12  N11  single    1.350  0.020  1.350
 OJJ  C02  O01  single    1.406  0.020  1.406
 OJJ  C02  C03  single    1.490  0.020  1.490
 OJJ  N23  C03  aromatic  1.367  0.020  1.367
 OJJ  N23  C06  aromatic  1.313  0.020  1.313
 OJJ  C10  N11  single    1.453  0.020  1.453
 OJJ  C10  C09  single    1.523  0.020  1.523
 OJJ  C21  C22  aromatic  1.390  0.020  1.390
 OJJ  C21  C20  aromatic  1.387  0.020  1.387
 OJJ  N11  C16  single    1.451  0.020  1.451
 OJJ  C22  C17  aromatic  1.390  0.020  1.390
 OJJ  C03  C04  aromatic  1.365  0.020  1.365
 OJJ  C07  C06  single    1.490  0.020  1.490
 OJJ  C07  C08  single    1.528  0.020  1.528
 OJJ  C06  N05  aromatic  1.347  0.020  1.347
 OJJ  C20  C19  aromatic  1.391  0.020  1.391
 OJJ  C17  C16  single    1.510  0.020  1.510
 OJJ  C17  C18  aromatic  1.394  0.020  1.394
 OJJ  C09  C08  single    1.523  0.020  1.523
 OJJ  C04  N05  aromatic  1.370  0.020  1.370
 OJJ  C19  C18  aromatic  1.387  0.020  1.387
 OJJ  O01  H1   single    0.850  0.020  0.980
 OJJ  C02  H2   single    0.970  0.020  1.090
 OJJ  C02  H3   single    0.970  0.020  1.090
 OJJ  C04  H4   single    0.930  0.020  1.080
 OJJ  N05  H5   single    0.860  0.020  1.020
 OJJ  C07  H6   single    0.970  0.020  1.090
 OJJ  C07  H7   single    0.970  0.020  1.090
 OJJ  C08  H8   single    0.970  0.020  1.090
 OJJ  C08  H9   single    0.970  0.020  1.090
 OJJ  C09  H10  single    0.970  0.020  1.090
 OJJ  C09  H11  single    0.970  0.020  1.090
 OJJ  C10  H12  single    0.970  0.020  1.090
 OJJ  C10  H13  single    0.970  0.020  1.090
 OJJ  C14  H14  single    0.970  0.020  1.090
 OJJ  C14  H15  single    0.970  0.020  1.090
 OJJ  C14  H16  single    0.970  0.020  1.090
 OJJ  C16  H17  single    0.970  0.020  1.090
 OJJ  C16  H18  single    0.970  0.020  1.090
 OJJ  C18  H19  single    0.930  0.020  1.080
 OJJ  C19  H20  single    0.930  0.020  1.080
 OJJ  C20  H21  single    0.930  0.020  1.080
 OJJ  C21  H22  single    0.930  0.020  1.080
 OJJ  C22  H23  single    0.930  0.020  1.080

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
 OJJ  H1   O01  C02  108.12  3.000
 OJJ  H3   C02  H2   106.04  3.000
 OJJ  H3   C02  C03  109.29  3.000
 OJJ  H2   C02  C03  109.17  3.000
 OJJ  H3   C02  O01  111.80  3.000
 OJJ  H2   C02  O01  111.76  3.000
 OJJ  C03  C02  O01  108.71  3.000
 OJJ  N23  C03  C04  110.12  3.000
 OJJ  C04  C03  C02  128.68  3.000
 OJJ  N23  C03  C02  121.20  3.000
 OJJ  H4   C04  N05  122.20  3.000
 OJJ  H4   C04  C03  132.93  3.000
 OJJ  N05  C04  C03  104.88  3.000
 OJJ  H5   N05  C06  126.03  3.000
 OJJ  H5   N05  C04  125.71  3.000
 OJJ  C06  N05  C04  108.26  3.000
 OJJ  N23  C06  C07  125.83  3.000
 OJJ  C07  C06  N05  123.57  3.000
 OJJ  N23  C06  N05  110.60  3.000
 OJJ  H7   C07  H6   106.34  3.000
 OJJ  H7   C07  C08  109.91  3.000
 OJJ  H6   C07  C08  109.22  3.000
 OJJ  H7   C07  C06  109.44  3.000
 OJJ  H6   C07  C06  109.13  3.000
 OJJ  C08  C07  C06  112.61  3.000
 OJJ  H9   C08  H8   106.48  3.000
 OJJ  H9   C08  C09  109.59  3.000
 OJJ  H8   C08  C09  109.87  3.000
 OJJ  H9   C08  C07  109.16  3.000
 OJJ  H8   C08  C07  109.35  3.000
 OJJ  C09  C08  C07  112.22  3.000
 OJJ  H11  C09  H10  106.81  3.000
 OJJ  H11  C09  C10  109.82  3.000
 OJJ  H10  C09  C10  109.32  3.000
 OJJ  H11  C09  C08  109.71  3.000
 OJJ  H10  C09  C08  109.51  3.000
 OJJ  C10  C09  C08  111.55  3.000
 OJJ  H13  C10  H12  106.28  3.000
 OJJ  H13  C10  N11  109.57  3.000
 OJJ  H12  C10  N11  107.26  3.000
 OJJ  H13  C10  C09  110.15  3.000
 OJJ  H12  C10  C09  109.89  3.000
 OJJ  N11  C10  C09  113.41  3.000
 OJJ  C16  N11  C12  124.69  3.000
 OJJ  C16  N11  C10  116.68  3.000
 OJJ  C12  N11  C10  118.62  3.000
 OJJ  O15  C12  O13  123.02  3.000
 OJJ  O13  C12  N11  112.84  3.000
 OJJ  O15  C12  N11  124.14  3.000
 OJJ  C14  O13  C12  116.87  3.000
 OJJ  H16  C14  H15  109.11  3.000
 OJJ  H16  C14  H14  109.22  3.000
 OJJ  H15  C14  H14  109.09  3.000
 OJJ  H16  C14  O13  111.81  3.000
 OJJ  H15  C14  O13  105.79  3.000
 OJJ  H14  C14  O13  111.72  3.000
 OJJ  H18  C16  H17  106.00  3.000
 OJJ  H18  C16  C17  109.21  3.000
 OJJ  H17  C16  C17  110.22  3.000
 OJJ  H18  C16  N11  108.38  3.000
 OJJ  H17  C16  N11  109.94  3.000
 OJJ  C17  C16  N11  112.84  3.000
 OJJ  C22  C17  C18  118.80  3.000
 OJJ  C18  C17  C16  120.89  3.000
 OJJ  C22  C17  C16  120.30  3.000
 OJJ  H19  C18  C19  119.31  3.000
 OJJ  H19  C18  C17  120.14  3.000
 OJJ  C19  C18  C17  120.56  3.000
 OJJ  H20  C19  C20  119.98  3.000
 OJJ  H20  C19  C18  119.78  3.000
 OJJ  C20  C19  C18  120.24  3.000
 OJJ  H21  C20  C21  120.24  3.000
 OJJ  H21  C20  C19  120.16  3.000
 OJJ  C21  C20  C19  119.60  3.000
 OJJ  H22  C21  C22  119.83  3.000
 OJJ  H22  C21  C20  120.18  3.000
 OJJ  C22  C21  C20  119.99  3.000
 OJJ  H23  C22  C21  119.73  3.000
 OJJ  H23  C22  C17  119.46  3.000
 OJJ  C21  C22  C17  120.81  3.000
 OJJ  C06  N23  C03  106.15  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
 OJJ  CONST_01  N05  C06  N23  C03     0.00   0.0  0
 OJJ  CONST_02  C06  N05  C04  C03     0.00   0.0  0
 OJJ  CONST_03  C06  N23  C03  C04     0.00   0.0  0
 OJJ  CONST_04  N23  C06  N05  C04     0.00   0.0  0
 OJJ  CONST_05  N23  C03  C04  N05     0.00   0.0  0
 OJJ  CONST_06  C20  C21  C22  C17     0.00   0.0  0
 OJJ  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 OJJ  CONST_08  C21  C22  C17  C18     0.00   0.0  0
 OJJ  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 OJJ  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 OJJ  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 OJJ  CONST_12  C06  N23  C03  C02   180.00   0.0  0
 OJJ  CONST_13  N05  C04  C03  C02   180.00   0.0  0
 OJJ  CONST_14  C07  C06  N23  C03   180.00   0.0  0
 OJJ  CONST_15  C07  C06  N05  C04   180.00   0.0  0
 OJJ  CONST_16  C21  C22  C17  C16   180.00   0.0  0
 OJJ  CONST_17  C19  C18  C17  C16   180.00   0.0  0
 OJJ  CONST_18  H5   N05  C04  C03   180.00   0.0  0
 OJJ  CONST_19  H4   C04  N05  C06   180.00   0.0  0
 OJJ  CONST_20  H22  C21  C22  C17   180.00   0.0  0
 OJJ  CONST_21  H20  C19  C18  C17   180.00   0.0  0
 OJJ  CONST_22  H23  C22  C17  C18   180.00   0.0  0
 OJJ  CONST_23  H21  C20  C19  C18   180.00   0.0  0
 OJJ  CONST_24  H19  C18  C19  C20   180.00   0.0  0
 OJJ  Var_01    N23  C03  C02  O01   179.92  30.0  2
 OJJ  Var_02    C08  C07  C06  N05   120.06  30.0  2
 OJJ  Var_03    C22  C17  C16  N11  -125.20  30.0  3
 OJJ  Var_04    C09  C08  C07  C06   177.85  30.0  3
 OJJ  Var_05    C17  C16  N11  C10    74.92  30.0  3
 OJJ  Var_06    C10  C09  C08  C07  -177.65  30.0  1
 OJJ  Var_07    N11  C10  C09  C08  -178.97  30.0  1
 OJJ  Var_08    C12  N11  C10  C09   -85.04  30.0  3
 OJJ  Var_09    O15  C12  N11  C10     1.85  30.0  2
 OJJ  Var_10    H14  C14  O13  C12    62.45  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
 OJJ  plan-1  C02  0.020
 OJJ  plan-1  C03  0.020
 OJJ  plan-1  C04  0.020
 OJJ  plan-1  N05  0.020
 OJJ  plan-1  C06  0.020
 OJJ  plan-1  C07  0.020
 OJJ  plan-1  N23  0.020
 OJJ  plan-1  H4   0.020
 OJJ  plan-1  H5   0.020
 OJJ  plan-2  C16  0.020
 OJJ  plan-2  C17  0.020
 OJJ  plan-2  C18  0.020
 OJJ  plan-2  C19  0.020
 OJJ  plan-2  C20  0.020
 OJJ  plan-2  C21  0.020
 OJJ  plan-2  C22  0.020
 OJJ  plan-2  H19  0.020
 OJJ  plan-2  H20  0.020
 OJJ  plan-2  H21  0.020
 OJJ  plan-2  H22  0.020
 OJJ  plan-2  H23  0.020
 OJJ  plan-3  N11  0.020
 OJJ  plan-3  C12  0.020
 OJJ  plan-3  O13  0.020
 OJJ  plan-3  O15  0.020

