UGS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N	doub	1.32Å	1.34Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
N	C4	sing	1.32Å	1.34Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C4	N1	sing	1.39Å	1.40Å
C4	C17	doub	1.39Å	1.40Å	Aromatic
N1	C5	sing	1.35Å	1.35Å
C8	C9	doub	1.36Å	1.36Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.51Å	1.51Å
C6	C7	sing	1.51Å	1.51Å
C1	C17	sing	1.39Å	1.39Å	Aromatic
C1	O	sing	1.36Å	1.37Å
C9	C10	sing	1.40Å	1.41Å	Aromatic
C5	O1	doub	1.21Å	1.22Å
C7	C16	doub	1.36Å	1.37Å	Aromatic
C	O	sing	1.43Å	1.43Å
C10	C11	doub	1.41Å	1.42Å	Aromatic
C10	C15	sing	1.42Å	1.42Å	Aromatic
C16	C15	sing	1.41Å	1.41Å	Aromatic
C11	C12	sing	1.36Å	1.37Å	Aromatic
C15	C14	doub	1.40Å	1.42Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.36Å	1.37Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C3	C2	124.0°	121.0°
C3	N	C4	117.4°	121.8°
N	C3	H7	118.0°	119.5°
C3	C2	C1	117.6°	119.2°
C2	C3	H7	118.0°	119.5°
C3	C2	H8	121.2°	120.4°
N	C4	N1	113.3°	119.7°
N	C4	C17	123.1°	120.7°
C2	C1	C17	120.2°	118.4°
C2	C1	O	126.8°	120.8°
C1	C2	H8	121.2°	120.4°
N1	C4	C17	123.5°	119.6°
C4	N1	C5	129.3°	120.0°
C4	N1	H1	115.3°	120.0°
C4	C17	C1	117.6°	119.0°
C4	C17	H6	121.2°	120.5°
N1	C5	C6	114.6°	120.0°
N1	C5	O1	124.0°	120.0°
C5	N1	H1	115.4°	120.0°
C9	C8	C7	121.4°	121.0°
C8	C9	C10	120.8°	119.6°
C9	C8	H4	119.3°	119.5°
C8	C9	H13	119.6°	120.1°
C8	C7	C6	119.9°	119.5°
C8	C7	C16	119.2°	121.0°
C7	C8	H4	119.3°	119.5°
C5	C6	C7	112.2°	109.5°
C6	C5	O1	121.4°	120.0°
C5	C6	H2	108.8°	109.5°
C5	C6	H3	108.8°	109.5°
C6	C7	C16	120.9°	119.5°
C7	C6	H2	108.8°	109.5°
C7	C6	H3	108.8°	109.5°
C17	C1	O	112.9°	120.8°
C1	C17	H6	121.2°	120.5°
C1	O	C	118.4°	116.9°
C9	C10	C11	122.8°	121.3°
C9	C10	C15	118.4°	119.4°
C10	C9	H13	119.6°	120.2°
C7	C16	C15	121.4°	119.6°
C7	C16	H12	119.3°	120.2°
O	C	H9	109.5°	109.5°
O	C	H10	109.5°	109.4°
O	C	H11	109.5°	109.5°
C11	C10	C15	118.8°	119.3°
C10	C11	C12	120.6°	119.7°
C10	C11	H16	119.7°	120.2°
C10	C15	C16	118.7°	119.3°
C10	C15	C14	118.8°	119.4°
C16	C15	C14	122.5°	121.3°
C15	C16	H12	119.3°	120.2°
C11	C12	C13	120.7°	121.0°
C11	C12	H15	119.6°	119.5°
C12	C11	H16	119.7°	120.1°
C15	C14	C13	120.5°	119.7°
C15	C14	H14	119.7°	120.2°
C12	C13	C14	120.6°	121.0°
C12	C13	H5	119.7°	119.5°
C13	C12	H15	119.6°	119.5°
C14	C13	H5	119.7°	119.6°
C13	C14	H14	119.7°	120.2°
H2	C6	H3	109.5°	109.4°
H9	C	H10	109.4°	109.4°
H9	C	H11	109.5°	109.5°
H10	C	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C3	C2	H7	180.0°	179.9°
N	C3	C2	C1	1.3°	0.2°
C3	N	C4	N1	174.7°	180.0°
C3	N	C4	C17	1.7°	0.2°
N	C3	C2	H8	178.7°	180.0°
C2	C3	N	C4	0.3°	0.0°
C3	C2	C1	H8	180.0°	179.8°
C3	C2	C1	C17	1.5°	0.2°
C3	C2	C1	O	176.0°	180.0°
N	C4	N1	C17	176.4°	179.8°
N	C4	N1	C5	169.8°	4.8°
N	C4	C17	C1	1.5°	0.2°
N	C4	N1	H1	10.2°	175.5°
N	C4	C17	H6	178.5°	179.8°
C4	N	C3	H7	179.7°	179.9°
C2	C1	C17	C4	0.2°	0.0°
C2	C1	C17	O	177.8°	179.8°
C2	C1	O	C	1.8°	0.0°
C2	C1	C17	H6	179.8°	179.9°
C1	C2	C3	H7	178.7°	179.7°
C4	N1	C5	H1	180.0°	179.7°
C4	N1	C5	C6	169.9°	174.8°
N1	C4	C17	C1	174.6°	180.0°
C4	N1	C5	O1	9.9°	5.3°
N1	C4	C17	H6	5.4°	0.1°
C17	C4	N1	C5	13.8°	175.0°
C4	C17	C1	H6	180.0°	179.9°
C4	C17	C1	O	177.7°	179.8°
C17	C4	N1	H1	166.2°	4.7°
N1	C5	C6	O1	179.8°	179.9°
N1	C5	C6	C7	107.7°	180.0°
N1	C5	C6	H2	131.9°	60.0°
N1	C5	C6	H3	12.7°	59.9°
C9	C8	C7	H4	180.0°	180.0°
C9	C8	C7	C6	177.6°	180.0°
C8	C9	C10	H13	180.0°	179.9°
C9	C8	C7	C16	1.1°	0.2°
C8	C9	C10	C11	178.9°	180.0°
C8	C9	C10	C15	0.8°	0.3°
C8	C7	C6	C5	81.7°	89.8°
C8	C7	C6	C16	178.6°	179.8°
C7	C8	C9	C10	0.1°	0.0°
C8	C7	C16	C15	1.1°	0.2°
C8	C7	C6	H2	157.9°	150.2°
C8	C7	C6	H3	38.7°	30.3°
C8	C7	C16	H12	179.0°	179.7°
C7	C8	C9	H13	179.9°	180.0°
C5	C6	C7	H2	120.4°	120.0°
C5	C6	C7	H3	120.4°	120.0°
C5	C6	C7	C16	99.7°	90.0°
C6	C5	N1	H1	10.1°	4.9°
C5	C6	H2	H3	118.8°	119.9°
C7	C6	C5	O1	72.4°	0.0°
C6	C7	C16	C15	177.6°	180.0°
C7	C6	H2	H3	118.7°	120.0°
C6	C7	C8	H4	2.4°	0.0°
C6	C7	C16	H12	2.4°	0.1°
C17	C1	O	C	179.5°	179.8°
C17	C1	C2	H8	178.5°	180.0°
O	C1	C17	H6	2.4°	0.3°
O	C1	C2	H8	4.0°	0.2°
C1	O	C	H9	180.0°	60.0°
C1	O	C	H10	60.0°	180.0°
C1	O	C	H11	60.0°	60.0°
C9	C10	C11	C15	179.8°	179.7°
C9	C10	C15	C16	0.8°	0.3°
C9	C10	C11	C12	180.0°	179.7°
C9	C10	C15	C14	179.4°	179.8°
C10	C9	C8	H4	179.9°	179.9°
C9	C10	C11	H16	0.0°	0.3°
O1	C5	N1	H1	170.1°	175.1°
O1	C5	C6	H2	48.0°	120.1°
O1	C5	C6	H3	167.2°	120.0°
C7	C16	C15	C10	0.1°	0.1°
C7	C16	C15	H12	180.0°	179.9°
C7	C16	C15	C14	179.6°	180.0°
C16	C7	C6	H2	20.7°	30.0°
C16	C7	C6	H3	139.9°	149.9°
C16	C7	C8	H4	178.9°	179.8°
O	C	H9	H10	120.0°	119.9°
O	C	H9	H11	120.0°	120.1°
O	C	H10	H11	120.0°	120.0°
C11	C10	C15	C16	179.0°	NaN°
C10	C11	C12	H16	180.0°	180.0°
C11	C10	C15	C14	0.8°	0.1°
C10	C11	C12	C13	0.1°	0.0°
C11	C10	C9	H13	1.0°	0.1°
C10	C11	C12	H15	179.9°	180.0°
C10	C15	C16	C14	179.7°	179.9°
C15	C10	C11	C12	0.2°	0.0°
C10	C15	C14	C13	1.0°	0.1°
C10	C15	C16	H12	179.9°	180.0°
C15	C10	C9	H13	179.2°	179.8°
C10	C15	C14	H14	179.0°	180.0°
C15	C10	C11	H16	179.8°	180.0°
C16	C15	C14	C13	178.8°	180.0°
C16	C15	C14	H14	1.3°	0.1°
C11	C12	C13	H15	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C13	H5	179.9°	180.0°
C15	C14	C13	C12	0.6°	0.1°
C15	C14	C13	H14	180.0°	179.9°
C15	C14	C13	H5	179.4°	179.9°
C14	C15	C16	H12	0.4°	0.1°
C12	C13	C14	H5	180.0°	180.0°
C12	C13	C14	H14	179.4°	180.0°
C13	C12	C11	H16	179.9°	180.0°
C14	C13	C12	H15	179.9°	179.9°
H4	C8	C9	H13	0.1°	0.0°
H5	C13	C14	H14	0.6°	0.0°
H5	C13	C12	H15	0.1°	0.0°
H7	C3	C2	H8	1.3°	0.1°
H9	C	H10	H11	120.0°	120.0°
H15	C12	C11	H16	0.1°	0.0°

Release date:	2020-05-27
Definition date:	2020-05-18
Last modified:	2020-05-22
Release status:	REL
Processing site:	RCSB
Derived from:	5RGY