# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:50:22 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
#
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
 M0Z  M0Z  4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide  ligand  39  24  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M0Z
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
 M0Z  N1   N  NR5   0  -0.386  -0.4022   0.6099   0.4654
 M0Z  N2   N  N     0  -0.285  -0.6105  -0.5327   1.0821
 M0Z  C1   C  CR5   0   0.072  -1.8425  -0.8933   0.7573
 M0Z  C2   C  CR5   0   0.129  -2.4439   0.0630  -0.0942
 M0Z  C3   C  CR15  0  -0.008  -1.4732   1.0264  -0.2619
 M0Z  N3   N  NH1   0  -0.760  -3.7219  -0.0317  -0.6050
 M0Z  C4   C  C     0   0.659  -4.3182   0.9169  -1.3891
 M0Z  N4   N  NH2   0  -0.849  -5.5837   0.6100  -1.7668
 M0Z  O1   O  O     0  -0.518  -3.7376   1.9329  -1.7452
 M0Z  C5   C  C     0   0.510  -2.4490  -2.1396   1.2586
 M0Z  N5   N  NH2   0  -0.806  -1.6776  -2.8859   2.0539
 M0Z  O2   O  O     0  -0.497  -3.5991  -2.4416   0.9448
 M0Z  C6   C  CR6   0   0.288   0.8125   1.3186   0.6361
 M0Z  C7   C  CR16  0  -0.283   0.7668   2.5712   1.1832
 M0Z  C8   C  CR16  0  -0.277   1.9478   3.3166   1.3632
 M0Z  C9   C  CR16  0  -0.302   3.1506   2.7803   0.9992
 M0Z  C10  C  CR66  0   0.137   2.0390   0.7327   0.2175
 M0Z  C11  C  CR66  0   0.072   3.2231   1.4919   0.4225
 M0Z  C12  C  CR16  0  -0.292   4.4541   0.9349   0.0170
 M0Z  C13  C  CR16  0  -0.373   4.5248  -0.2944  -0.5771
 M0Z  C14  C  CR6   0   0.413   3.3409  -1.0350  -0.8012
 M0Z  C15  C  CR16  0  -0.425   2.1242  -0.5283  -0.4019
 M0Z  O3   O  O2    0  -0.470   3.3265  -2.2412  -1.3939
 M0Z  C16  C  CH3   0  -0.440   4.5413  -2.7926  -1.8661
 M0Z  H1   H  HCR5  0   0.308  -1.4453   1.9371  -0.8309
 M0Z  H2   H  HNH1  0   0.412  -4.2321  -0.8553  -0.3175
 M0Z  H4   H  HNH2  0   0.402  -6.1098  -0.1032  -1.2897
 M0Z  H3   H  HNH2  0   0.402  -6.1299   1.3449  -2.1835
 M0Z  H5   H  HNH2  0   0.413  -0.7359  -2.6134   2.2794
 M0Z  H6   H  HNH2  0   0.408  -2.0210  -3.7567   2.4239
 M0Z  H7   H  HCR6  0   0.281  -0.1845   2.9874   1.4891
 M0Z  H8   H  HCR6  0   0.266   1.8927   4.3036   1.8014
 M0Z  H9   H  HCR6  0   0.263   4.0671   3.3399   1.1412
 M0Z  H10  H  HCR6  0   0.267   5.3632   1.5008   0.1790
 M0Z  H11  H  HCR6  0   0.288   5.4907  -0.6796  -0.8724
 M0Z  H12  H  HCR6  0   0.255   1.2328  -1.1159  -0.5745
 M0Z  H14  H  HCH3  0   0.262   4.2857  -3.7396  -2.3346
 M0Z  H13  H  HCH3  0   0.232   5.0192  -2.1512  -2.6103
 M0Z  H15  H  HCH3  0   0.231   5.2479  -2.9841  -1.0548

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
 M0Z  N5   C5   single    1.336  0.020  1.336
 M0Z  O2   C5   double    1.230  0.020  1.230
 M0Z  C5   C1   single    1.474  0.020  1.474
 M0Z  C1   N2   aromatic  1.324  0.020  1.324
 M0Z  C1   C2   aromatic  1.415  0.020  1.415
 M0Z  N4   C4   single    1.356  0.020  1.356
 M0Z  N3   C2   single    1.380  0.020  1.380
 M0Z  N3   C4   single    1.368  0.020  1.368
 M0Z  N2   N1   aromatic  1.315  0.020  1.315
 M0Z  C2   C3   aromatic  1.378  0.020  1.378
 M0Z  C4   O1   double    1.223  0.020  1.223
 M0Z  C16  O3   single    1.415  0.020  1.415
 M0Z  N1   C3   aromatic  1.360  0.020  1.360
 M0Z  N1   C6   single    1.417  0.020  1.417
 M0Z  O3   C14  single    1.344  0.020  1.344
 M0Z  C15  C14  aromatic  1.377  0.020  1.377
 M0Z  C15  C10  aromatic  1.407  0.020  1.407
 M0Z  C14  C13  aromatic  1.414  0.020  1.414
 M0Z  C6   C10  aromatic  1.422  0.020  1.422
 M0Z  C6   C7   aromatic  1.368  0.020  1.368
 M0Z  C10  C11  aromatic  1.421  0.020  1.421
 M0Z  C7   C8   aromatic  1.408  0.020  1.408
 M0Z  C13  C12  aromatic  1.367  0.020  1.367
 M0Z  C11  C12  aromatic  1.411  0.020  1.411
 M0Z  C11  C9   aromatic  1.413  0.020  1.413
 M0Z  C8   C9   aromatic  1.366  0.020  1.366
 M0Z  C3   H1   single    0.930  0.020  1.080
 M0Z  N3   H2   single    0.860  0.020  1.020
 M0Z  N4   H4   single    0.890  0.020  1.040
 M0Z  N4   H3   single    0.890  0.020  1.040
 M0Z  N5   H5   single    0.860  0.020  1.020
 M0Z  N5   H6   single    0.860  0.020  1.020
 M0Z  C7   H7   single    0.930  0.020  1.080
 M0Z  C8   H8   single    0.930  0.020  1.080
 M0Z  C9   H9   single    0.930  0.020  1.080
 M0Z  C12  H10  single    0.930  0.020  1.080
 M0Z  C13  H11  single    0.930  0.020  1.080
 M0Z  C15  H12  single    0.930  0.020  1.080
 M0Z  C16  H14  single    0.970  0.020  1.090
 M0Z  C16  H13  single    0.970  0.020  1.090
 M0Z  C16  H15  single    0.970  0.020  1.090

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
 M0Z  C6   N1   C3   125.91  3.000
 M0Z  C6   N1   N2   120.93  3.000
 M0Z  C3   N1   N2   113.09  3.000
 M0Z  C1   N2   N1   105.60  3.000
 M0Z  C5   C1   C2   126.97  3.000
 M0Z  C2   C1   N2   111.04  3.000
 M0Z  C5   C1   N2   121.98  3.000
 M0Z  N3   C2   C3   130.96  3.000
 M0Z  C3   C2   C1   104.27  3.000
 M0Z  N3   C2   C1   124.77  3.000
 M0Z  H1   C3   C2   132.50  3.000
 M0Z  H1   C3   N1   121.50  3.000
 M0Z  C2   C3   N1   105.99  3.000
 M0Z  H2   N3   C4   120.55  3.000
 M0Z  H2   N3   C2   114.73  3.000
 M0Z  C4   N3   C2   124.65  3.000
 M0Z  O1   C4   N4   123.37  3.000
 M0Z  O1   C4   N3   122.42  3.000
 M0Z  N4   C4   N3   114.19  3.000
 M0Z  H3   N4   H4   115.47  3.000
 M0Z  H3   N4   C4   117.19  3.000
 M0Z  H4   N4   C4   121.08  3.000
 M0Z  O2   C5   N5   123.70  3.000
 M0Z  O2   C5   C1   120.37  3.000
 M0Z  N5   C5   C1   115.93  3.000
 M0Z  H6   N5   H5   118.12  3.000
 M0Z  H6   N5   C5   120.34  3.000
 M0Z  H5   N5   C5   121.52  3.000
 M0Z  C10  C6   C7   121.59  3.000
 M0Z  C7   C6   N1   118.54  3.000
 M0Z  C10  C6   N1   119.86  3.000
 M0Z  H7   C7   C8   119.83  3.000
 M0Z  H7   C7   C6   119.64  3.000
 M0Z  C8   C7   C6   120.53  3.000
 M0Z  H8   C8   C9   120.74  3.000
 M0Z  H8   C8   C7   119.49  3.000
 M0Z  C9   C8   C7   119.77  3.000
 M0Z  H9   C9   C11  118.75  3.000
 M0Z  H9   C9   C8   120.48  3.000
 M0Z  C11  C9   C8   120.77  3.000
 M0Z  C15  C10  C11  119.44  3.000
 M0Z  C11  C10  C6   117.12  3.000
 M0Z  C15  C10  C6   123.43  3.000
 M0Z  C12  C11  C10  118.33  3.000
 M0Z  C12  C11  C9   121.46  3.000
 M0Z  C10  C11  C9   120.20  3.000
 M0Z  H10  C12  C13  119.44  3.000
 M0Z  H10  C12  C11  118.89  3.000
 M0Z  C13  C12  C11  121.67  3.000
 M0Z  H11  C13  C14  121.21  3.000
 M0Z  H11  C13  C12  119.03  3.000
 M0Z  C14  C13  C12  119.76  3.000
 M0Z  O3   C14  C15  116.66  3.000
 M0Z  C15  C14  C13  120.06  3.000
 M0Z  O3   C14  C13  123.28  3.000
 M0Z  H12  C15  C14  118.82  3.000
 M0Z  H12  C15  C10  120.47  3.000
 M0Z  C14  C15  C10  120.72  3.000
 M0Z  C16  O3   C14  119.18  3.000
 M0Z  H15  C16  H13  109.01  3.000
 M0Z  H15  C16  H14  108.63  3.000
 M0Z  H13  C16  H14  108.71  3.000
 M0Z  H15  C16  O3   112.06  3.000
 M0Z  H13  C16  O3   111.96  3.000
 M0Z  H14  C16  O3   106.34  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
 M0Z  CONST_01  C2   C1   N2   N1      0.00   0.0  0
 M0Z  CONST_02  C1   C2   C3   N1      0.00   0.0  0
 M0Z  CONST_03  C15  C10  C6   N1      0.00   0.0  0
 M0Z  CONST_04  C11  C10  C6   N1    180.00   0.0  0
 M0Z  CONST_05  C8   C7   C6   N1    180.00   0.0  0
 M0Z  CONST_06  C3   C2   C1   N2      0.00   0.0  0
 M0Z  CONST_07  C2   C3   N1   N2      0.00   0.0  0
 M0Z  CONST_10  C3   N1   N2   C1      0.00   0.0  0
 M0Z  CONST_11  C6   N1   N2   C1    180.00   0.0  0
 M0Z  CONST_12  C6   N1   C3   C2    180.00   0.0  0
 M0Z  CONST_15  C14  C15  C10  C6    180.00   0.0  0
 M0Z  CONST_16  C12  C11  C10  C6    180.00   0.0  0
 M0Z  CONST_17  C9   C11  C10  C6      0.00   0.0  0
 M0Z  CONST_18  C9   C8   C7   C6      0.00   0.0  0
 M0Z  CONST_19  C15  C10  C6   C7    180.00   0.0  0
 M0Z  CONST_20  C11  C10  C6   C7      0.00   0.0  0
 M0Z  CONST_21  C11  C9   C8   C7      0.00   0.0  0
 M0Z  CONST_22  C10  C6   C7   C8      0.00   0.0  0
 M0Z  CONST_23  C10  C11  C9   C8      0.00   0.0  0
 M0Z  CONST_24  C12  C11  C9   C8    180.00   0.0  0
 M0Z  CONST_25  C15  C10  C11  C9    180.00   0.0  0
 M0Z  CONST_26  C13  C12  C11  C9    180.00   0.0  0
 M0Z  CONST_27  C13  C14  C15  C10     0.00   0.0  0
 M0Z  CONST_28  C13  C12  C11  C10     0.00   0.0  0
 M0Z  CONST_29  C14  C15  C10  C11     0.00   0.0  0
 M0Z  CONST_30  C14  C13  C12  C11     0.00   0.0  0
 M0Z  CONST_31  C15  C14  C13  C12     0.00   0.0  0
 M0Z  CONST_32  C15  C10  C11  C12     0.00   0.0  0
 M0Z  CONST_33  C5   C1   N2   N1    180.00   0.0  0
 M0Z  CONST_34  N3   C2   C3   N1    180.00   0.0  0
 M0Z  CONST_35  N3   C2   C1   N2    180.00   0.0  0
 M0Z  CONST_36  C5   C1   C2   C3    180.00   0.0  0
 M0Z  CONST_37  O3   C14  C15  C10   180.00   0.0  0
 M0Z  CONST_38  O3   C14  C13  C12   180.00   0.0  0
 M0Z  CONST_39  H7   C7   C6   N1      0.00   0.0  0
 M0Z  CONST_40  H1   C3   N1   N2    180.00   0.0  0
 M0Z  CONST_41  H12  C15  C10  C6      0.00   0.0  0
 M0Z  CONST_42  H8   C8   C7   C6    180.00   0.0  0
 M0Z  CONST_43  H9   C9   C8   C7    180.00   0.0  0
 M0Z  CONST_44  H10  C12  C11  C9      0.00   0.0  0
 M0Z  CONST_45  H11  C13  C12  C11   180.00   0.0  0
 M0Z  CONST_46  N5   C5   C1   C2    180.00   0.0  0
 M0Z  CONST_47  C4   N3   C2   C1    180.00   0.0  0
 M0Z  CONST_48  C4   N3   C2   C3      0.00   0.0  0
 M0Z  CONST_49  H2   N3   C2   C1      0.00   0.0  0
 M0Z  CONST_50  O1   C4   N3   C2      0.00   0.0  0
 M0Z  CONST_51  N4   C4   N3   C2    180.00   0.0  0
 M0Z  CONST_52  H5   N5   C5   C1      0.00   0.0  0
 M0Z  CONST_53  H6   N5   C5   C1    180.00   0.0  0
 M0Z  CONST_55  H3   N4   C4   O1      0.00   0.0  0
 M0Z  Var_01    H14  C16  O3   C14  -177.89  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
 M0Z  plan-1  N1   0.020
 M0Z  plan-1  N2   0.020
 M0Z  plan-1  C1   0.020
 M0Z  plan-1  C2   0.020
 M0Z  plan-1  C3   0.020
 M0Z  plan-1  N3   0.020
 M0Z  plan-1  C5   0.020
 M0Z  plan-1  N5   0.020
 M0Z  plan-1  O2   0.020
 M0Z  plan-1  C6   0.020
 M0Z  plan-1  H1   0.020
 M0Z  plan-1  H5   0.020
 M0Z  plan-1  H6   0.020
 M0Z  plan-2  N1   0.020
 M0Z  plan-2  C6   0.020
 M0Z  plan-2  C7   0.020
 M0Z  plan-2  C8   0.020
 M0Z  plan-2  C9   0.020
 M0Z  plan-2  C10  0.020
 M0Z  plan-2  C11  0.020
 M0Z  plan-2  C12  0.020
 M0Z  plan-2  C13  0.020
 M0Z  plan-2  C14  0.020
 M0Z  plan-2  C15  0.020
 M0Z  plan-2  O3   0.020
 M0Z  plan-2  H7   0.020
 M0Z  plan-2  H8   0.020
 M0Z  plan-2  H9   0.020
 M0Z  plan-2  H10  0.020
 M0Z  plan-2  H11  0.020
 M0Z  plan-2  H12  0.020
 M0Z  plan-3  C2   0.020
 M0Z  plan-3  N3   0.020
 M0Z  plan-3  C4   0.020
 M0Z  plan-3  N4   0.020
 M0Z  plan-3  O1   0.020
 M0Z  plan-3  H2   0.020
 M0Z  plan-3  H4   0.020
 M0Z  plan-3  H3   0.020

