JRM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.38Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C16	S1	sing	1.76Å	1.72Å	Aromatic
C16	C9	doub	1.35Å	1.36Å	Aromatic
S1	C8	sing	1.76Å	1.75Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.48Å	1.47Å
C10	C11	doub	1.39Å	1.40Å	Aromatic
C9	N1	sing	1.33Å	1.38Å	Aromatic
O	C	doub	1.21Å	1.22Å
C12	C11	sing	1.38Å	1.38Å	Aromatic
C8	N1	doub	1.30Å	1.30Å	Aromatic
C8	N	sing	1.39Å	1.40Å
C	N	sing	1.35Å	1.40Å
C	C1	sing	1.51Å	1.51Å
N	C5	sing	1.47Å	1.46Å
C2	C1	sing	1.53Å	1.51Å
C6	C5	sing	1.51Å	1.51Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C12	H15	sing	1.08Å	1.08Å
C15	H18	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C16	H19	sing	1.08Å	1.08Å
C14	H17	sing	1.08Å	1.08Å
C13	H16	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C6	O1	doub	1.21Å	11.52Å
C6	O2	sing	1.34Å	11.52Å
O2	C7	sing	1.45Å	0.00Å
C2	H10	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	0.00Å
C7	H5	sing	1.09Å	0.00Å
C7	H7	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	120.4°	120.1°
C14	C15	C10	120.4°	119.9°
C14	C15	H18	119.8°	120.1°
C15	C14	H17	119.8°	120.0°
C14	C13	C12	119.7°	120.3°
C13	C14	H17	119.8°	119.9°
C14	C13	H16	120.1°	119.9°
C15	C10	C9	120.9°	120.1°
C15	C10	C11	118.7°	119.7°
C10	C15	H18	119.8°	120.0°
S1	C16	C9	111.6°	108.2°
C16	S1	C8	87.6°	90.0°
S1	C16	H19	124.2°	125.9°
C16	C9	C10	127.7°	122.3°
C16	C9	N1	114.7°	115.4°
C9	C16	H19	124.2°	125.9°
S1	C8	N1	115.5°	109.4°
S1	C8	N	123.6°	125.3°
C13	C12	C11	120.4°	120.1°
C13	C12	H15	119.8°	119.9°
C12	C13	H16	120.2°	119.8°
C9	C10	C11	120.5°	120.2°
C10	C9	N1	117.6°	122.3°
C10	C11	C12	120.4°	119.9°
C10	C11	H14	119.8°	120.1°
C9	N1	C8	110.5°	117.0°
O	C	N	119.1°	120.0°
O	C	C1	121.5°	120.0°
C11	C12	H15	119.8°	119.9°
C12	C11	H14	119.8°	120.1°
N1	C8	N	120.5°	125.3°
C8	N	C	121.5°	120.0°
C8	N	C5	117.3°	120.0°
N	C	C1	119.4°	120.0°
C	N	C5	117.3°	120.0°
C	C1	C2	112.5°	109.5°
C	C1	H1	108.7°	109.5°
C	C1	H8	108.7°	109.5°
N	C5	C6	112.4°	109.5°
N	C5	H9	108.8°	109.4°
N	C5	H6	108.7°	109.5°
C1	C2	H3	109.5°	109.5°
C1	C2	H4	109.5°	109.5°
C2	C1	H1	108.7°	109.4°
C2	C1	H8	108.7°	109.5°
C1	C2	H10	109.5°	109.4°
C6	C5	H9	108.7°	109.5°
C6	C5	H6	108.7°	109.5°
C5	C6	O1	65.5°	120.0°
C5	C6	O2	65.5°	120.0°
H3	C2	H4	109.4°	109.5°
H3	C2	H10	109.5°	109.4°
H4	C2	H10	109.5°	109.4°
H9	C5	H6	109.5°	109.5°
H1	C1	H8	109.4°	109.5°
O1	C6	O2	0.0°	120.0°
C6	O2	C7	90.0°	117.0°
O2	C7	H2	90.0°	109.5°
O2	C7	H5	90.0°	109.5°
O2	C7	H7	90.0°	109.5°
H2	C7	H5	90.0°	109.5°
H2	C7	H7	90.0°	109.5°
H5	C7	H7	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H17	180.0°	179.3°
C14	C15	C10	H18	180.0°	180.0°
C15	C14	C13	C12	0.5°	0.5°
C14	C15	C10	C9	179.7°	180.0°
C14	C15	C10	C11	0.2°	0.5°
C15	C14	C13	H16	179.5°	179.5°
C13	C14	C15	C10	0.2°	0.7°
C14	C13	C12	H16	180.0°	180.0°
C14	C13	C12	C11	0.7°	0.0°
C14	C13	C12	H15	179.3°	179.7°
C13	C14	C15	H18	179.7°	179.3°
C15	C10	C9	C16	18.5°	180.0°
C15	C10	C9	C11	179.9°	179.5°
C15	C10	C9	N1	164.0°	0.0°
C15	C10	C11	C12	0.4°	0.0°
C10	C15	C14	H17	179.7°	180.0°
C15	C10	C11	H14	179.6°	180.0°
S1	C16	C9	H19	180.0°	179.9°
S1	C16	C9	C10	177.2°	180.0°
S1	C16	C9	N1	0.4°	0.0°
C16	S1	C8	N1	1.9°	0.0°
C16	S1	C8	N	170.9°	180.0°
C9	C16	S1	C8	0.7°	0.1°
C16	C9	C10	N1	177.5°	180.0°
C16	C9	C10	C11	161.5°	0.5°
C16	C9	N1	C8	1.8°	0.0°
S1	C8	N1	C9	2.4°	0.0°
S1	C8	N1	N	173.0°	180.0°
S1	C8	N	C	3.3°	180.0°
S1	C8	N	C5	153.8°	0.0°
C8	S1	C16	H19	179.3°	179.9°
C13	C12	C11	C10	0.7°	0.3°
C13	C12	C11	H15	180.0°	179.7°
C12	C13	C14	H17	179.5°	179.8°
C13	C12	C11	H14	179.3°	179.7°
C9	C10	C11	C12	179.5°	179.5°
C10	C9	N1	C8	176.0°	180.0°
C9	C10	C15	H18	0.3°	0.0°
C10	C9	C16	H19	2.9°	0.1°
C9	C10	C11	H14	0.5°	0.5°
C11	C10	C9	N1	16.1°	179.5°
C10	C11	C12	H14	180.0°	180.0°
C10	C11	C12	H15	179.3°	180.0°
C11	C10	C15	H18	179.8°	179.5°
C9	N1	C8	N	170.6°	180.0°
N1	C9	C16	H19	179.5°	179.9°
O	C	N	C8	9.7°	180.0°
O	C	N	C1	179.1°	179.9°
O	C	N	C5	166.8°	0.1°
O	C	C1	C2	6.1°	0.1°
O	C	C1	H1	114.4°	120.0°
O	C	C1	H8	126.6°	120.0°
C11	C12	C13	H16	179.3°	180.0°
N1	C8	N	C	175.8°	0.1°
N1	C8	N	C5	18.7°	180.0°
C8	N	C	C5	157.2°	179.9°
C8	N	C	C1	171.2°	0.1°
C8	N	C5	C6	72.4°	90.0°
C8	N	C5	H9	48.0°	150.0°
C8	N	C5	H6	167.2°	30.1°
N	C	C1	C2	173.0°	180.0°
C	N	C5	C6	85.7°	89.9°
C	N	C5	H9	153.9°	30.0°
C	N	C5	H6	34.7°	150.0°
N	C	C1	H1	66.6°	60.1°
N	C	C1	H8	52.5°	60.0°
C1	C	N	C5	14.1°	180.0°
C	C1	C2	H1	120.5°	120.0°
C	C1	C2	H8	120.5°	120.1°
C	C1	C2	H3	180.0°	180.0°
C	C1	C2	H4	60.0°	59.9°
C	C1	H1	H8	118.6°	120.0°
C	C1	C2	H10	60.0°	60.0°
N	C5	C6	H9	120.5°	119.9°
N	C5	C6	H6	120.4°	120.0°
N	C5	H9	H6	118.7°	119.9°
N	C5	C6	O1	120.3°	0.0°
N	C5	C6	O2	120.3°	180.0°
C1	C2	H3	H4	120.0°	120.1°
C1	C2	H3	H10	120.0°	119.9°
C1	C2	H4	H10	120.0°	119.9°
C2	C1	H1	H8	118.6°	120.0°
C6	C5	H9	H6	118.7°	120.1°
C5	C6	O1	O2	90.0°	180.0°
C5	C6	O2	C7	90.0°	180.0°
H3	C2	H4	H10	120.0°	120.0°
H3	C2	C1	H1	59.5°	60.1°
H3	C2	C1	H8	59.5°	59.9°
H4	C2	C1	H1	179.5°	60.1°
H4	C2	C1	H8	60.4°	180.0°
H9	C5	C6	O1	119.3°	120.0°
H9	C5	C6	O2	119.3°	60.1°
H6	C5	C6	O1	0.1°	120.0°
H6	C5	C6	O2	0.1°	60.0°
H15	C12	C13	H16	0.7°	0.3°
H15	C12	C11	H14	0.7°	0.0°
H18	C15	C14	H17	0.3°	0.0°
H1	C1	C2	H10	60.5°	180.0°
H8	C1	C2	H10	179.6°	60.0°
H17	C14	C13	H16	0.5°	0.2°
O1	C6	O2	C7	90.0°	0.0°
C6	O2	C7	H2	90.0°	180.0°
C6	O2	C7	H5	90.0°	60.0°
C6	O2	C7	H7	90.0°	60.0°
O2	C7	H2	H5	90.0°	120.0°
O2	C7	H2	H7	90.0°	120.0°
O2	C7	H5	H7	90.0°	120.0°
H2	C7	H5	H7	90.0°	120.0°

Release date:	2019-02-20
Definition date:	2018-09-18
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	6MHC