51I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O07	C05	doub	1.22Å	1.25Å
N01	C02	sing	1.38Å	1.44Å
N03	C02	doub	1.29Å	1.34Å	Aromatic
N03	C04	sing	1.34Å	1.37Å	Aromatic
C02	S19	sing	1.76Å	1.70Å	Aromatic
C05	C04	sing	1.47Å	1.52Å
C05	O06	sing	1.35Å	1.26Å
C04	C08	doub	1.35Å	1.43Å	Aromatic
S19	C08	sing	1.76Å	1.66Å	Aromatic
C08	C09	sing	1.51Å	1.53Å
C09	C10	sing	1.51Å	1.55Å
C10	C18	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C17	C13	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.51Å	1.55Å
C14	C15	sing	1.53Å	1.54Å
C15	C16	sing	1.53Å	1.53Å
N01	H1	sing	0.97Å	1.00Å
N01	H2	sing	0.97Å	1.00Å
O06	H3	sing	0.97Å	0.95Å
C09	H4	sing	1.09Å	1.10Å
C09	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.08Å	1.08Å
C18	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O07	C05	C04	122.9°	120.0°
O07	C05	O06	120.6°	120.0°
N01	C02	N03	126.4°	125.1°
N01	C02	S19	125.6°	125.2°
C02	N01	H1	109.5°	120.0°
C02	N01	H2	109.5°	120.0°
C02	N03	C04	113.0°	116.9°
N03	C02	S19	108.0°	109.6°
N03	C04	C05	121.4°	122.5°
N03	C04	C08	117.1°	115.0°
C02	S19	C08	98.7°	90.2°
C04	C05	O06	116.4°	120.0°
C05	C04	C08	121.3°	122.5°
C05	O06	H3	109.5°	116.9°
C04	C08	S19	103.1°	108.3°
C04	C08	C09	130.3°	125.9°
S19	C08	C09	126.6°	125.9°
C08	C09	C10	117.3°	109.5°
C08	C09	H4	107.5°	109.5°
C08	C09	H5	107.5°	109.4°
C09	C10	C18	122.2°	120.0°
C09	C10	C11	119.3°	120.0°
C10	C09	H4	107.5°	109.5°
C10	C09	H5	107.5°	109.5°
C18	C10	C11	118.4°	120.0°
C10	C18	C17	120.8°	120.0°
C10	C18	H16	119.6°	120.0°
C10	C11	C12	120.7°	120.0°
C10	C11	H6	119.6°	120.0°
C18	C17	C13	120.5°	120.0°
C18	C17	H15	119.7°	120.0°
C17	C18	H16	119.6°	120.0°
C11	C12	C13	120.8°	120.0°
C12	C11	H6	119.7°	120.0°
C11	C12	H7	119.6°	120.0°
C17	C13	C12	118.8°	119.9°
C17	C13	C14	121.2°	120.0°
C13	C17	H15	119.7°	120.0°
C12	C13	C14	120.0°	120.0°
C13	C12	H7	119.6°	119.9°
C13	C14	C15	112.0°	109.5°
C13	C14	H8	108.8°	109.5°
C13	C14	H9	108.9°	109.5°
C14	C15	C16	116.8°	109.5°
C15	C14	H8	108.9°	109.5°
C15	C14	H9	108.8°	109.5°
C14	C15	H10	107.6°	109.5°
C14	C15	H11	107.6°	109.5°
C16	C15	H10	107.6°	109.5°
C16	C15	H11	107.6°	109.5°
C15	C16	H12	109.5°	109.5°
C15	C16	H13	109.4°	109.5°
C15	C16	H14	109.5°	109.5°
H1	N01	H2	109.5°	120.0°
H4	C09	H5	109.5°	109.5°
H8	C14	H9	109.4°	109.4°
H10	C15	H11	109.5°	109.4°
H12	C16	H13	109.5°	109.4°
H12	C16	H14	109.5°	109.4°
H13	C16	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O07	C05	C04	N03	19.0°	180.0°
O07	C05	C04	O06	176.9°	180.0°
O07	C05	C04	C08	164.9°	0.0°
O07	C05	O06	H3	0.0°	0.0°
N01	C02	N03	S19	178.9°	179.7°
N01	C02	N03	C04	179.5°	180.0°
N01	C02	S19	C08	180.0°	179.9°
C02	N01	H1	H2	120.0°	179.8°
C02	N03	C04	C05	178.0°	180.0°
C02	N03	C04	C08	1.7°	0.1°
N03	C02	S19	C08	1.1°	0.3°
N03	C02	N01	H1	0.0°	179.8°
N03	C02	N01	H2	120.0°	0.1°
C04	N03	C02	S19	1.7°	0.2°
N03	C04	C05	C08	176.1°	180.0°
N03	C04	C05	O06	157.9°	0.0°
N03	C04	C08	S19	0.8°	0.3°
N03	C04	C08	C09	179.0°	180.0°
C02	S19	C08	C04	0.2°	0.3°
C02	S19	C08	C09	180.0°	180.0°
S19	C02	N01	H1	178.7°	0.1°
S19	C02	N01	H2	58.7°	179.8°
C05	C04	C08	S19	177.1°	179.7°
C05	C04	C08	C09	2.7°	0.0°
C04	C05	O06	H3	176.9°	180.0°
O06	C05	C04	C08	18.2°	180.0°
C04	C08	S19	C09	179.8°	179.7°
C04	C08	C09	C10	165.3°	90.0°
C04	C08	C09	H4	73.6°	150.0°
C04	C08	C09	H5	44.2°	30.0°
S19	C08	C09	C10	14.9°	89.7°
S19	C08	C09	H4	106.2°	30.3°
S19	C08	C09	H5	136.0°	150.4°
C08	C09	C10	H4	121.1°	120.0°
C08	C09	C10	H5	121.1°	120.0°
C08	C09	C10	C18	77.3°	90.0°
C08	C09	C10	C11	105.1°	89.7°
C08	C09	H4	H5	116.5°	120.0°
C09	C10	C18	C11	177.7°	179.7°
C09	C10	C18	C17	179.0°	179.8°
C09	C10	C11	C12	179.3°	180.0°
C10	C09	H4	H5	116.4°	120.0°
C09	C10	C11	H6	0.7°	0.1°
C09	C10	C18	H16	1.1°	0.0°
C10	C18	C17	H16	180.0°	179.8°
C18	C10	C11	C12	1.6°	0.3°
C10	C18	C17	C13	0.7°	0.5°
C18	C10	C09	H4	43.9°	30.0°
C18	C10	C09	H5	161.6°	150.1°
C18	C10	C11	H6	178.4°	179.8°
C10	C18	C17	H15	179.3°	179.8°
C11	C10	C18	C17	1.3°	0.5°
C10	C11	C12	H6	180.0°	179.9°
C10	C11	C12	C13	1.3°	0.1°
C11	C10	C09	H4	133.8°	150.3°
C11	C10	C09	H5	16.0°	30.3°
C10	C11	C12	H7	178.7°	180.0°
C11	C10	C18	H16	178.7°	179.7°
C18	C17	C13	H15	180.0°	179.8°
C18	C17	C13	C12	0.3°	0.2°
C18	C17	C13	C14	180.0°	179.8°
C11	C12	C13	C17	0.6°	0.0°
C11	C12	C13	H7	180.0°	179.9°
C11	C12	C13	C14	179.7°	180.0°
C17	C13	C12	C14	179.8°	180.0°
C17	C13	C14	C15	130.0°	90.0°
C17	C13	C12	H7	179.4°	180.0°
C17	C13	C14	H8	109.6°	30.0°
C17	C13	C14	H9	9.6°	150.0°
C13	C17	C18	H16	179.4°	179.8°
C12	C13	C14	C15	50.3°	90.0°
C13	C12	C11	H6	178.7°	180.0°
C12	C13	C14	H8	70.1°	150.0°
C12	C13	C14	H9	170.7°	30.0°
C12	C13	C17	H15	179.7°	180.0°
C13	C14	C15	H8	120.4°	120.0°
C13	C14	C15	H9	120.4°	120.0°
C13	C14	C15	C16	169.3°	180.0°
C14	C13	C12	H7	0.4°	0.1°
C13	C14	H8	H9	118.8°	120.0°
C13	C14	C15	H10	48.3°	60.0°
C13	C14	C15	H11	69.6°	60.0°
C14	C13	C17	H15	0.0°	0.0°
C14	C15	C16	H10	121.0°	120.0°
C14	C15	C16	H11	121.1°	120.1°
C15	C14	H8	H9	118.8°	120.0°
C14	C15	H10	H11	116.7°	120.0°
C14	C15	C16	H12	180.0°	60.0°
C14	C15	C16	H13	60.0°	180.0°
C14	C15	C16	H14	60.0°	60.0°
C16	C15	C14	H8	70.3°	60.0°
C16	C15	C14	H9	48.9°	60.0°
C16	C15	H10	H11	116.7°	120.0°
C15	C16	H12	H13	120.0°	120.0°
C15	C16	H12	H14	120.0°	120.0°
C15	C16	H13	H14	120.0°	120.0°
H6	C11	C12	H7	1.3°	0.1°
H8	C14	C15	H10	168.7°	180.0°
H8	C14	C15	H11	50.8°	60.1°
H9	C14	C15	H10	72.1°	60.0°
H9	C14	C15	H11	170.0°	180.0°
H10	C15	C16	H12	59.0°	60.0°
H10	C15	C16	H13	179.0°	59.9°
H10	C15	C16	H14	61.0°	NaN°
H11	C15	C16	H12	58.9°	179.9°
H11	C15	C16	H13	61.1°	60.0°
H11	C15	C16	H14	178.9°	60.1°
H12	C16	H13	H14	120.0°	120.0°
H15	C17	C18	H16	0.6°	0.0°

Release date:	2023-11-01
Definition date:	2023-01-09
Last modified:	2023-10-27
Release status:	REL
Processing site:	PDBC
Derived from:	8HXE